Starting serial execution

 Here is the input file:

STOP                                                                           
 &cntrl                                                                        
  imin   = 1,                                                                  
  ncyc = 1,                                                                    
  maxcyc = 1,                                                                  
  igb = 2, saltcon=0.1,                                                        
  ntb    = 0,                                                                  
  cut    = 999.99,                                                             
  ifswitch = 1,                                                                
 /                                                                             
| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 03/27/12 Time = 15:08:27
 Implicit solvent radii are modified Bondi radii (mbondi)                                                   
 keyword> AMBER group rotation moves enabled
 keyword> Reading in atom groups for GROUPROTATION
<GROUP COO>
Index:   1
Size:    2
Atoms defining axis:     9   10
Rotation scaling: 1.00
Selection probablity: 0.60
Members:
           11
           12
<GROUP NH2>
Index:   2
Size:    2
Atoms defining axis:    14   15
Rotation scaling: 1.00
Selection probablity: 0.60
Members:
           16
           17
<GROUP AMIDE>
Index:   3
Size:    7
Atoms defining axis:    18   19
Rotation scaling: 1.00
Selection probablity: 0.40
Members:
           20
           21
           22
           23
           26
           27
           28
<GROUP CH2CH31>
Index:   4
Size:    6
Atoms defining axis:     3    2
Rotation scaling: 1.00
Selection probablity: 0.40
Members:
            1
           32
           33
           34
           35
           36
<GROUP CH2CH32>
Index:   5
Size:    6
Atoms defining axis:     3    4
Rotation scaling: 1.00
Selection probablity: 0.40
Members:
            5
           38
           39
           40
           41
           42
<GROUP 2CH2CH3>
Index:   6
Size:   15
Atoms defining axis:     6    3
Rotation scaling: 1.00
Selection probablity: 0.30
Members:
            1
            2
            4
            5
           32
           33
           34
           35
           36
           37
           38
           39
           40
           41
           42
<GROUP O2CH2CH3>
Index:   7
Size:   16
Atoms defining axis:     7    6
Rotation scaling: 1.00
Selection probablity: 0.30
Members:
            1
            2
            3
            4
            5
           32
           33
           34
           35
           36
           37
           38
           39
           40
           41
           42
 keywords> Final structures will be dumped in different formats (.rst, .xyz, .pdb)
keywords> input coordinates for AMBER9 system will be read from 
coords.inpcrd
type: 
inpcrd

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/31/2012 at 21:36:46
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

STOP                                                                           
 &cntrl                                                                        
  imin   = 1,                                                                  
  ncyc = 1,                                                                    
  maxcyc = 1,                                                                  
  igb = 2, saltcon=0.1,                                                        
  ntb    = 0,                                                                  
  cut    = 999.99,                                                             
  ifswitch = 1,                                                                
 /                                                                             

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
 NATOM  =      43 NTYPES =       9 NBONH =      23 MBONA  =      20
 NTHETH =      52 MTHETA =      27 NPHIH =      94 MPHIA  =      48
 NHPARM =       0 NPARM  =       0 NNB   =     233 NRES   =       1
 NBONA  =      20 NTHETA =      27 NPHIA =      48 NUMBND =      16
 NUMANG =      33 NPTRA  =      27 NATYP =      12 NPHB   =       0
 IFBOX  =       0 NMXRS  =      43 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                2973
|     Hollerith            261
|     Integer            22181
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              110 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

OTV                                                                             

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       1, fswitchbeta=  10.000
 mdread> force-shifting cutoff will be used for electrostatics, fswitchbeta=  10.000
 mdread> Stoddard-Ford cutoff will be used for van der Waals interactions

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =      50, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.99000, intdiel =   1.00000
     saltcon =   0.10000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

OTV                                                                             
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
keywords> reading AMBER inpcrd coordinate format
Initial coordinates:
        3.2586381000        0.1162144000       -1.0236543000
        2.5020394000       -1.2293310000       -1.0441921000
        1.0929989000       -1.1541014000       -1.6943340000
        1.1594098000       -0.7439585000       -3.1863893000
       -0.2103883000       -0.8843006000       -3.8785169000
        0.2586857000       -0.1932950000       -0.9832033000
       -0.3571303000       -0.6411990000        0.2523868000
       -1.6017505000       -1.4420360000       -0.0886960000
       -2.7868658000       -1.3146658000        0.5522525000
       -3.9822999000       -2.1551228000        0.1940365000
       -5.0386877000       -1.9940006000        0.7829677000
       -3.8991010000       -2.9928770000       -0.6896012000
       -2.9656180000       -0.3191200000        1.6909033000
       -1.6212751000        0.1895399000        2.2597683000
       -1.8598316000        1.3086556000        3.2029107000
       -0.9447452000        1.6304549000        3.5276550000
       -2.2206574000        2.1027431000        2.6674693000
       -0.6808131000        0.6098229000        1.1000897000
        0.5647412000        1.2664405000        1.5640568000
        1.3305433000        0.6705704000        1.8397521000
        0.7775791000        2.5971581000        1.5823421000
        2.1558194000        3.0211533000        2.0480868000
       -0.0898381000        3.3889604000        1.2517121000
       -3.5492928000        0.5310483000        1.3291928000
       -3.5324691000       -0.7672323000        2.5104743000
        2.3409976000        2.6594767000        3.0626333000
        2.2505198000        4.1099556000        2.0450477000
        2.9237385000        2.6043854000        1.3918072000
       -1.1441616000       -0.6325133000        2.8063696000
       -1.4931194000       -2.1621523000       -0.8970436000
       -1.2328086000        1.3027683000        0.4565437000
        2.6763700000        0.8874649000       -0.5163752000
        3.4828937000        0.4578639000       -2.0359968000
        4.2058268000        0.0024550000       -0.4919583000
        3.1049829000       -1.9639281000       -1.5835077000
        2.4118866000       -1.5988840000       -0.0204625000
        0.6365589000       -2.1470594000       -1.6369751000
        1.5035600000        0.2883298000       -3.2847850000
        1.8802902000       -1.3797980000       -3.7063601000
       -0.1269172000       -0.6191173000       -4.9347458000
       -0.9498300000       -0.2244248000       -3.4192105000
       -0.5724007000       -1.9128092000       -3.8113817000
        0.3419214000       -1.2735352000        0.8089312000
  43 AMBER9 atoms
Container radius=      300.0000000000
Sloppy quench tolerances for RMS gradient    0.0001000000
In run   1 temperature fixed at    1.500    
Step size and angular threshold will be adjusted for acceptance ratio       0.5000 initial values=      0.0000      0.0000
Configuration will be reset to quench geometry
Sampling using Boltzmann weights
Nocedal LBFGS minimization
Number of updates before reset in LBFGS=  1000
Maximum step size=        1.0000000000
Guess for initial diagonal elements in LBFGS=  0.1000    
Final quench tolerance for RMS gradient    0.0000100000
Energy difference criterion for minima=   0.0200000000
Maximum number of iterations: sloppy quenches 20000 final quenches 60000
Run   1:      5000 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-03
Calculating initial energy
Qu          0 E=      -64.2312210913 steps=  204 RMS= 0.94691E-04 Markov E=    -64.23122109     t=        0.1
 mc> Storing cis/trans information for initial structure
Starting MC run of       5000 steps
Temperature will be multiplied by      1.00000000 at every step
 GROUPROTATION> Rotating group NH2 by    -18.49884158813398     
 GROUPROTATION> Rotating group 2CH2CH3 by     115.4344291252972     
Qu          1 E=      -61.7301842683 steps=  258 RMS= 0.37109E-04 Markov E=    -64.23122109     t=        0.3
 GROUPROTATION> Rotating group COO by    -139.0556925042535     
 GROUPROTATION> Rotating group NH2 by    -115.5518058768433     
 GROUPROTATION> Rotating group CH2CH31 by    -25.81021928913935     
 GROUPROTATION> Rotating group CH2CH32 by     24.94031567145841     
 GROUPROTATION> Rotating group O2CH2CH3 by    -59.93178944504859     
Qu          2 E=      -62.0126166365 steps=  349 RMS= 0.87331E-04 Markov E=    -61.73018427     t=        0.5
 GROUPROTATION> Rotating group COO by     62.84244672005936     
 GROUPROTATION> Rotating group NH2 by    -148.1090707647229     
 GROUPROTATION> Rotating group CH2CH31 by    -169.0414412929594     
 GROUPROTATION> Rotating group CH2CH32 by     141.7358211952874     
 GROUPROTATION> Rotating group 2CH2CH3 by     55.79015088019244     
 GROUPROTATION> Rotating group O2CH2CH3 by    -37.04129363435545     
Qu          3 E=      -62.3247270505 steps=  243 RMS= 0.36243E-04 Markov E=    -62.01261664     t=        0.6
 GROUPROTATION> Rotating group NH2 by    -16.53192347701253     
 GROUPROTATION> Rotating group O2CH2CH3 by     168.2162932139280     
Qu          4 E=      -58.8492081067 steps=  237 RMS= 0.93884E-04 Markov E=    -62.32472705     t=        0.7
Qu          5 E=      -62.3247270505 steps=    0 RMS= 0.36243E-04 Markov E=    -62.32472705     t=        0.7
 GROUPROTATION> Rotating group COO by    -102.0995005957891     
 GROUPROTATION> Rotating group AMIDE by    -149.5245724743898     
 GROUPROTATION> Rotating group CH2CH31 by     65.05525548263294     
 GROUPROTATION> Rotating group O2CH2CH3 by     123.0595804816597     
Qu          6 E=      -57.2068992847 steps=  311 RMS= 0.75220E-04 Markov E=    -62.32472705     t=        0.9
 GROUPROTATION> Rotating group CH2CH31 by     24.23757680944560     
 GROUPROTATION> Rotating group CH2CH32 by    -113.9406868038300     
Qu          7 E=      -61.9911831104 steps=  201 RMS= 0.81136E-04 Markov E=    -62.32472705     t=        1.0
 GROUPROTATION> Rotating group NH2 by    -65.95700652655357     
 GROUPROTATION> Rotating group 2CH2CH3 by     41.81117301903459     
 GROUPROTATION> Rotating group O2CH2CH3 by    -146.6355952792555     
Qu          8 E=      -60.9983586270 steps=  236 RMS= 0.49499E-04 Markov E=    -61.99118311     t=        1.2
 GROUPROTATION> Rotating group COO by     41.44333856825475     
 GROUPROTATION> Rotating group NH2 by    -112.6769187728721     
 GROUPROTATION> Rotating group AMIDE by     40.64083332559495     
 GROUPROTATION> Rotating group CH2CH31 by     104.4679491392341     
 GROUPROTATION> Rotating group CH2CH32 by     47.27239574882469     
Qu          9 E=      -59.6112413603 steps=  231 RMS= 0.60385E-04 Markov E=    -60.99835863     t=        1.3
 GROUPROTATION> Rotating group COO by    -50.91781689898860     
 GROUPROTATION> Rotating group CH2CH32 by    -113.5080706824149     
Qu         10 E=      -57.6446201213 steps=  234 RMS= 0.62248E-04 Markov E=    -60.99835863     t=        1.4
 GROUPROTATION> Rotating group COO by    -39.46322631662298     
 GROUPROTATION> Rotating group CH2CH31 by     18.83497412564084     
Qu         11 E=      -60.9983586273 steps=  225 RMS= 0.16801E-04 Markov E=    -60.99835863     t=        1.5
 GROUPROTATION> Rotating group NH2 by    -173.5149977925760     
 GROUPROTATION> Rotating group AMIDE by     37.82544950772544     
 GROUPROTATION> Rotating group CH2CH31 by     151.8428266152355     
 GROUPROTATION> Rotating group CH2CH32 by     40.81161584415717     
Qu         12 E=      -59.6112413072 steps=  249 RMS= 0.66983E-04 Markov E=    -60.99835863     t=        1.7
 GROUPROTATION> Rotating group NH2 by    -76.15065653534042     
 GROUPROTATION> Rotating group AMIDE by    -56.79336194699449     
 GROUPROTATION> Rotating group CH2CH32 by    -43.24759830917024     
 GROUPROTATION> Rotating group O2CH2CH3 by     54.53902861257501     
Qu         13 E=      -59.1341278788 steps=  256 RMS= 0.52394E-04 Markov E=    -60.99835863     t=        1.8
 GROUPROTATION> Rotating group COO by     145.0643878127058     
 GROUPROTATION> Rotating group NH2 by    -121.2247343628875     
 GROUPROTATION> Rotating group CH2CH31 by     41.57990474130680     
Qu         14 E=      -59.6268685767 steps=  224 RMS= 0.63052E-04 Markov E=    -60.99835863     t=        2.0
 GROUPROTATION> Rotating group NH2 by    -144.5773246255485     
 GROUPROTATION> Rotating group CH2CH31 by     89.86412369450183     
 GROUPROTATION> Rotating group O2CH2CH3 by    -172.0982221804976     
Qu         15 E=      -60.7456284638 steps=  248 RMS= 0.77250E-04 Markov E=    -60.99835863     t=        2.1
 GROUPROTATION> Rotating group COO by    -151.8444983606043     
Qu         16 E=      -60.7456290296 steps=  205 RMS= 0.96991E-04 Markov E=    -60.74562846     t=        2.2
 GROUPROTATION> Rotating group NH2 by    -135.0741957983401     
 GROUPROTATION> Rotating group AMIDE by    -158.9655136043363     
 GROUPROTATION> Rotating group CH2CH31 by     18.53258374684261     
 GROUPROTATION> Rotating group CH2CH32 by     143.2837074006760     
Qu         17 E=      -57.2423988606 steps=  229 RMS= 0.97761E-04 Markov E=    -60.74562903     t=        2.3
 GROUPROTATION> Rotating group COO by     53.79752859949681     
 GROUPROTATION> Rotating group AMIDE by    -79.03780428779497     
 GROUPROTATION> Rotating group CH2CH32 by    -42.52768359122499     
Qu         18 E=      -60.7456291749 steps=  256 RMS= 0.67506E-04 Markov E=    -60.74562903     t=        2.5
 GROUPROTATION> Rotating group NH2 by    -14.33703219782936     
 GROUPROTATION> Rotating group O2CH2CH3 by     5.805456292547087     
Qu         19 E=      -60.7456291413 steps=  210 RMS= 0.76371E-04 Markov E=    -60.74562917     t=        2.6
 GROUPROTATION> Rotating group AMIDE by    -2.217494236563731     
 GROUPROTATION> Rotating group CH2CH32 by     123.6040507913821     
 GROUPROTATION> Rotating group 2CH2CH3 by     80.42956555537057     
Qu         20 E=      -58.5224506486 steps=  254 RMS= 0.57286E-04 Markov E=    -60.74562914     t=        2.7
 GROUPROTATION> Rotating group COO by     173.3037052828170     
 GROUPROTATION> Rotating group NH2 by    -33.44010115293398     
 GROUPROTATION> Rotating group AMIDE by    -133.3920402865149     
 GROUPROTATION> Rotating group CH2CH31 by    -153.7213599024253     
 GROUPROTATION> Rotating group 2CH2CH3 by    -76.48450137200106     
Qu         21 E=      -58.2477613328 steps=  272 RMS= 0.53424E-04 Markov E=    -58.52245065     t=        2.9
 GROUPROTATION> Rotating group NH2 by     148.1033409862762     
 GROUPROTATION> Rotating group CH2CH31 by     108.2810909669115     
 GROUPROTATION> Rotating group CH2CH32 by     124.6116605938864     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.2281151659818     
Qu         22 E=      -58.3276221925 steps=  306 RMS= 0.59789E-04 Markov E=    -58.24776133     t=        3.1
 GROUPROTATION> Rotating group CH2CH32 by    -86.19418094399956     
Qu         23 E=      -55.5970977225 steps=  261 RMS= 0.72518E-04 Markov E=    -58.32762219     t=        3.2
 GROUPROTATION> Rotating group COO by     114.6179826271140     
 GROUPROTATION> Rotating group CH2CH31 by     43.17962084996046     
 GROUPROTATION> Rotating group 2CH2CH3 by    -92.71440808515212     
Qu         24 E=      -60.0479977974 steps=  274 RMS= 0.73717E-04 Markov E=    -58.32762219     t=        3.4
 GROUPROTATION> Rotating group COO by    -161.4762488449016     
 GROUPROTATION> Rotating group 2CH2CH3 by     172.6785583997934     
 GROUPROTATION> Rotating group O2CH2CH3 by    -63.28417620349791     
Qu         25 E=      -58.0711041248 steps=  229 RMS= 0.97220E-04 Markov E=    -60.04799780     t=        3.5
 GROUPROTATION> Rotating group COO by    -35.24541286982997     
 GROUPROTATION> Rotating group CH2CH31 by     59.93647768875208     
 GROUPROTATION> Rotating group CH2CH32 by     20.47731871766084     
 GROUPROTATION> Rotating group O2CH2CH3 by    -175.0098956876916     
Qu         26 E=      -56.4013943423 steps=  221 RMS= 0.73721E-04 Markov E=    -60.04799780     t=        3.6
 GROUPROTATION> Rotating group NH2 by    -168.3734741438784     
 GROUPROTATION> Rotating group CH2CH32 by     135.7255254429770     
 GROUPROTATION> Rotating group 2CH2CH3 by     126.2496564254970     
Qu         27 E=      -54.5013768141 steps=  231 RMS= 0.71161E-04 Markov E=    -60.04799780     t=        3.8
 GROUPROTATION> Rotating group COO by    -92.07897041599198     
 GROUPROTATION> Rotating group CH2CH31 by    -147.0306916933471     
 GROUPROTATION> Rotating group O2CH2CH3 by     100.3477552010237     
Qu         28 E=      -57.5776477625 steps=  308 RMS= 0.67450E-04 Markov E=    -60.04799780     t=        3.9
 GROUPROTATION> Rotating group NH2 by     43.36202823534492     
 GROUPROTATION> Rotating group CH2CH32 by    -90.02800211863301     
Qu         29 E=      -60.0154294979 steps=  211 RMS= 0.71716E-04 Markov E=    -60.04799780     t=        4.0
 GROUPROTATION> Rotating group COO by    -62.91185921380646     
 GROUPROTATION> Rotating group NH2 by    -46.75509364434242     
 GROUPROTATION> Rotating group AMIDE by     21.69271993699740     
Qu         30 E=      -60.0154294869 steps=  217 RMS= 0.97620E-04 Markov E=    -60.01542950     t=        4.2
 GROUPROTATION> Rotating group COO by    -166.8450348394306     
 GROUPROTATION> Rotating group NH2 by    -67.99582728374092     
 GROUPROTATION> Rotating group CH2CH32 by     122.1921821005359     
 GROUPROTATION> Rotating group 2CH2CH3 by     12.48330256380402     
 GROUPROTATION> Rotating group O2CH2CH3 by     164.8736470852139     
Qu         31 E=      -56.6995088239 steps=  234 RMS= 0.83054E-04 Markov E=    -60.01542949     t=        4.3
 GROUPROTATION> Rotating group AMIDE by     178.9324796405176     
 GROUPROTATION> Rotating group CH2CH32 by     54.42874270246134     
 GROUPROTATION> Rotating group 2CH2CH3 by    -68.24270108035982     
Qu         32 E=      -62.3200125230 steps=  293 RMS= 0.49932E-04 Markov E=    -60.01542949     t=        4.5
 GROUPROTATION> Rotating group COO by     153.0367270498481     
 GROUPROTATION> Rotating group CH2CH31 by    -103.1775086116656     
 GROUPROTATION> Rotating group CH2CH32 by     138.2577177885972     
 GROUPROTATION> Rotating group O2CH2CH3 by     30.96308930029493     
Qu         33 E=      -62.7610909038 steps=  251 RMS= 0.86198E-04 Markov E=    -62.32001252     t=        4.6
 GROUPROTATION> Rotating group NH2 by    -98.12295729427751     
 GROUPROTATION> Rotating group CH2CH32 by    -85.41395929256818     
 GROUPROTATION> Rotating group 2CH2CH3 by     89.85284641444173     
 GROUPROTATION> Rotating group O2CH2CH3 by    -28.66238959168185     
Qu         34 E=      -59.9298587713 steps=  301 RMS= 0.47782E-04 Markov E=    -62.76109090     t=        4.8
 GROUPROTATION> Rotating group COO by     121.0088210253234     
 GROUPROTATION> Rotating group CH2CH32 by     5.610325321168386     
Qu         35 E=      -62.7610914318 steps=  226 RMS= 0.69191E-04 Markov E=    -62.76109090     t=        4.9
 GROUPROTATION> Rotating group NH2 by    -130.0207662202814     
 GROUPROTATION> Rotating group AMIDE by    -168.1106934461928     
 GROUPROTATION> Rotating group O2CH2CH3 by    -24.73902713869277     
Qu         36 E=      -59.0109428409 steps=  234 RMS= 0.66537E-04 Markov E=    -62.76109143     t=        5.0
Qu         37 E=      -62.7610914318 steps=    0 RMS= 0.69191E-04 Markov E=    -62.76109143     t=        5.0
 GROUPROTATION> Rotating group COO by     84.82102651531390     
 GROUPROTATION> Rotating group NH2 by    -99.93641341577283     
 GROUPROTATION> Rotating group CH2CH31 by     139.4402541182869     
 GROUPROTATION> Rotating group 2CH2CH3 by     61.91912040908520     
 GROUPROTATION> Rotating group O2CH2CH3 by    -8.815169242879826     
Qu         38 E=      -61.6564516218 steps=  277 RMS= 0.61558E-04 Markov E=    -62.76109143     t=        5.2
 GROUPROTATION> Rotating group NH2 by    -110.1746120155738     
 GROUPROTATION> Rotating group AMIDE by     164.4697380087367     
 GROUPROTATION> Rotating group CH2CH31 by     22.56774056669553     
 GROUPROTATION> Rotating group CH2CH32 by    -89.47284705839812     
Qu         39 E=      -57.2935067670 steps=  205 RMS= 0.80070E-04 Markov E=    -62.76109143     t=        5.3
 GROUPROTATION> Rotating group AMIDE by     71.10395804632165     
 GROUPROTATION> Rotating group 2CH2CH3 by    -15.98995771583891     
Qu         40 E=      -62.7610913976 steps=  236 RMS= 0.56796E-04 Markov E=    -62.76109143     t=        5.4
 GROUPROTATION> Rotating group CH2CH31 by     73.43968779610964     
 GROUPROTATION> Rotating group 2CH2CH3 by     136.8991457853203     
Qu         41 E=      -61.9845353496 steps=  306 RMS= 0.72683E-04 Markov E=    -62.76109140     t=        5.6
 GROUPROTATION> Rotating group NH2 by     22.78062498408656     
 GROUPROTATION> Rotating group AMIDE by    -47.68319566745799     
 GROUPROTATION> Rotating group CH2CH32 by     19.81687965227726     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.51000707499247     
Qu         42 E=      -61.9845353501 steps=  275 RMS= 0.82012E-04 Markov E=    -61.98453535     t=        5.8
 GROUPROTATION> Rotating group COO by     78.08571887208554     
 GROUPROTATION> Rotating group NH2 by     43.50934200508176     
 GROUPROTATION> Rotating group CH2CH31 by     81.01867611606232     
Qu         43 E=      -63.2946147088 steps=  223 RMS= 0.62839E-04 Markov E=    -61.98453535     t=        5.9
 GROUPROTATION> Rotating group COO by    -2.125261507782081     
 GROUPROTATION> Rotating group NH2 by     20.28050833258195     
Qu         44 E=      -63.2946145901 steps=  208 RMS= 0.72649E-04 Markov E=    -63.29461471     t=        6.0
 GROUPROTATION> Rotating group COO by    -16.81601243511415     
 GROUPROTATION> Rotating group NH2 by    -77.46872781899987     
 GROUPROTATION> Rotating group 2CH2CH3 by    -49.16024669948603     
 GROUPROTATION> Rotating group O2CH2CH3 by    -100.1136879007034     
Qu         45 E=      -61.6564516215 steps=  255 RMS= 0.62479E-04 Markov E=    -63.29461459     t=        6.1
 GROUPROTATION> Rotating group COO by     89.65651911663898     
 GROUPROTATION> Rotating group NH2 by     4.185836521642674     
 GROUPROTATION> Rotating group 2CH2CH3 by     62.59266234177312     
Qu         46 E=      -63.2946147242 steps=  316 RMS= 0.74669E-04 Markov E=    -63.29461459     t=        6.3
 GROUPROTATION> Rotating group COO by    -23.39319627024331     
 GROUPROTATION> Rotating group CH2CH31 by    -156.9158299336374     
Qu         47 E=      -61.9845353513 steps=  234 RMS= 0.43940E-04 Markov E=    -63.29461472     t=        6.5
 GROUPROTATION> Rotating group AMIDE by     101.9265050410927     
 GROUPROTATION> Rotating group CH2CH32 by    -152.0298670917221     
Qu         48 E=      -57.5776485068 steps=  264 RMS= 0.74472E-04 Markov E=    -61.98453535     t=        6.6
 GROUPROTATION> Rotating group CH2CH32 by     52.45092563988291     
 GROUPROTATION> Rotating group O2CH2CH3 by    -117.5696392061417     
Qu         49 E=      -62.7610914332 steps=  312 RMS= 0.40837E-04 Markov E=    -61.98453535     t=        6.8
 GROUPROTATION> Rotating group CH2CH31 by    -125.3249014009065     
 GROUPROTATION> Rotating group CH2CH32 by    -90.40041957365628     
Qu         50 E=      -63.1438188784 steps=  214 RMS= 0.53419E-04 Markov E=    -62.76109143     t=        6.9
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by     77.90422393574120     
 GROUPROTATION> Rotating group CH2CH32 by     15.77051061447730     
Qu         51 E=      -62.7234702602 steps=  217 RMS= 0.61585E-04 Markov E=    -63.14381888     t=        7.0
 GROUPROTATION> Rotating group NH2 by    -116.3939097390868     
 GROUPROTATION> Rotating group O2CH2CH3 by    -62.45812329238365     
Qu         52 E=      -63.1438189150 steps=  267 RMS= 0.45743E-04 Markov E=    -62.72347026     t=        7.2
 GROUPROTATION> Rotating group COO by    -31.35920297789562     
 GROUPROTATION> Rotating group NH2 by    -31.73745653926132     
 GROUPROTATION> Rotating group AMIDE by    -154.2287970941498     
 GROUPROTATION> Rotating group CH2CH31 by     52.09749705313379     
 GROUPROTATION> Rotating group CH2CH32 by    -42.68577412974074     
Qu         53 E=      -60.5854699522 steps=  217 RMS= 0.88906E-04 Markov E=    -63.14381892     t=        7.3
 GROUPROTATION> Rotating group NH2 by    -162.7002058129011     
 GROUPROTATION> Rotating group CH2CH32 by     60.03710045185957     
Qu         54 E=      -59.4929542432 steps=  246 RMS= 0.74922E-04 Markov E=    -60.58546995     t=        7.4
 GROUPROTATION> Rotating group CH2CH32 by     2.026209285263683     
Qu         55 E=      -60.5854698896 steps=  197 RMS= 0.86719E-04 Markov E=    -60.58546995     t=        7.5
 GROUPROTATION> Rotating group COO by    -110.4456210093509     
 GROUPROTATION> Rotating group NH2 by     66.23060947730318     
 GROUPROTATION> Rotating group AMIDE by     21.87449592375916     
Qu         56 E=      -60.6897922303 steps=  218 RMS= 0.85273E-04 Markov E=    -60.58546989     t=        7.7
 GROUPROTATION> Rotating group COO by     35.86558792912253     
 GROUPROTATION> Rotating group AMIDE by     160.7841522694488     
 GROUPROTATION> Rotating group 2CH2CH3 by    -52.66092324637837     
Qu         57 E=      -62.7234699750 steps=  275 RMS= 0.57873E-04 Markov E=    -60.68979223     t=        7.8
 GROUPROTATION> Rotating group AMIDE by    -119.0922938090630     
 GROUPROTATION> Rotating group CH2CH31 by    -117.6498961573985     
Qu         58 E=      -59.7578176225 steps=  246 RMS= 0.65908E-04 Markov E=    -62.72346997     t=        8.0
 GROUPROTATION> Rotating group COO by     55.47453761246526     
 GROUPROTATION> Rotating group CH2CH31 by     30.33611827412791     
 GROUPROTATION> Rotating group 2CH2CH3 by     123.5278009803508     
Qu         59 E=      -58.1945808792 steps=  311 RMS= 0.49742E-04 Markov E=    -59.75781762     t=        8.1
 GROUPROTATION> Rotating group COO by    -61.18396216466773     
 GROUPROTATION> Rotating group CH2CH32 by    -143.2852579794816     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.87375405535224     
Qu         60 E=      -60.1790006669 steps=  272 RMS= 0.40174E-04 Markov E=    -59.75781762     t=        8.3
 GROUPROTATION> Rotating group COO by    -53.21798044368012     
 GROUPROTATION> Rotating group NH2 by    -165.5700629447380     
Qu         61 E=      -60.0154286924 steps=  203 RMS= 0.56897E-04 Markov E=    -60.17900067     t=        8.4
 GROUPROTATION> Rotating group COO by    -49.10566653934028     
 GROUPROTATION> Rotating group CH2CH31 by     12.55002583538000     
 GROUPROTATION> Rotating group 2CH2CH3 by     82.62298451950191     
Qu         62 E=      -60.0154287407 steps=  276 RMS= 0.95926E-04 Markov E=    -60.01542869     t=        8.6
 GROUPROTATION> Rotating group COO by     160.1476817336075     
 GROUPROTATION> Rotating group CH2CH32 by    -127.3253877005368     
Qu         63 E=      -60.5236314835 steps=  224 RMS= 0.97230E-04 Markov E=    -60.01542874     t=        8.7
 GROUPROTATION> Rotating group NH2 by     9.613099068514179     
 GROUPROTATION> Rotating group AMIDE by    -41.20588896383799     
 GROUPROTATION> Rotating group CH2CH32 by     84.36337301219784     
Qu         64 E=      -60.0154293922 steps=  220 RMS= 0.73849E-04 Markov E=    -60.52363148     t=        8.8
 GROUPROTATION> Rotating group COO by     61.15091238927977     
 GROUPROTATION> Rotating group NH2 by     41.90797191783265     
 GROUPROTATION> Rotating group AMIDE by    -167.7862146717902     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.9171952128673     
Qu         65 E=      -61.5267329800 steps=  278 RMS= 0.44999E-04 Markov E=    -60.52363148     t=        9.0
 GROUPROTATION> Rotating group COO by    -8.397958167404473     
 GROUPROTATION> Rotating group CH2CH31 by    -136.7059509965083     
Qu         66 E=      -62.7610914329 steps=  253 RMS= 0.69956E-04 Markov E=    -61.52673298     t=        9.1
 GROUPROTATION> Rotating group NH2 by     111.0668857311234     
 GROUPROTATION> Rotating group CH2CH31 by    -23.12792730878837     
Qu         67 E=      -62.3814038727 steps=  234 RMS= 0.53668E-04 Markov E=    -62.76109143     t=        9.2
 GROUPROTATION> Rotating group COO by     45.33731885114897     
 GROUPROTATION> Rotating group CH2CH31 by    -14.85944357044220     
 GROUPROTATION> Rotating group O2CH2CH3 by     99.36131887055514     
Qu         68 E=      -61.6797603099 steps=  265 RMS= 0.67388E-04 Markov E=    -62.38140387     t=        9.4
 GROUPROTATION> Rotating group CH2CH32 by     44.26953823506140     
 GROUPROTATION> Rotating group O2CH2CH3 by     47.11340782749016     
Qu         69 E=      -62.3814038730 steps=  255 RMS= 0.46372E-04 Markov E=    -62.38140387     t=        9.5
 GROUPROTATION> Rotating group COO by     47.07663827626961     
 GROUPROTATION> Rotating group NH2 by     33.91080581473727     
 GROUPROTATION> Rotating group AMIDE by     111.7735811082138     
 GROUPROTATION> Rotating group CH2CH32 by    -114.1852439939886     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.834969350737692     
Qu         70 E=      -58.2378213856 steps=  247 RMS= 0.85060E-04 Markov E=    -62.38140387     t=        9.7
 GROUPROTATION> Rotating group COO by    -70.16965392841851     
 GROUPROTATION> Rotating group NH2 by    -68.55210684595831     
Qu         71 E=      -62.7610914305 steps=  249 RMS= 0.99979E-04 Markov E=    -62.38140387     t=        9.8
 GROUPROTATION> Rotating group COO by    -46.27262023379362     
 GROUPROTATION> Rotating group NH2 by    -30.17950207587562     
 GROUPROTATION> Rotating group AMIDE by    -144.4785903974927     
Qu         72 E=      -60.1273215556 steps=  212 RMS= 0.85806E-04 Markov E=    -62.76109143     t=        9.9
 GROUPROTATION> Rotating group COO by     80.26945703805572     
 GROUPROTATION> Rotating group NH2 by     72.96220896059415     
 GROUPROTATION> Rotating group CH2CH31 by    -30.89230531475048     
 GROUPROTATION> Rotating group CH2CH32 by    -152.0730866091262     
Qu         73 E=      -60.3542078707 steps=  245 RMS= 0.34433E-04 Markov E=    -62.76109143     t=       10.1
 GROUPROTATION> Rotating group COO by    -139.9178717267346     
 GROUPROTATION> Rotating group NH2 by     2.800271509386292     
 GROUPROTATION> Rotating group AMIDE by    -120.5115668878115     
Qu         74 E=      -60.1273210337 steps=  231 RMS= 0.59878E-04 Markov E=    -62.76109143     t=       10.2
 GROUPROTATION> Rotating group CH2CH31 by    -22.53758876540427     
 GROUPROTATION> Rotating group CH2CH32 by     91.56362589092014     
Qu         75 E=      -63.4089889179 steps=  232 RMS= 0.41808E-04 Markov E=    -62.76109143     t=       10.3
 GROUPROTATION> Rotating group COO by     91.93694147139578     
 GROUPROTATION> Rotating group 2CH2CH3 by    -47.96790060472829     
 GROUPROTATION> Rotating group O2CH2CH3 by    -148.7699127197867     
Qu         76 E=      -61.0127083348 steps=  237 RMS= 0.31017E-04 Markov E=    -63.40898892     t=       10.5
 GROUPROTATION> Rotating group COO by    -148.1822757515534     
 GROUPROTATION> Rotating group NH2 by    -119.9298556293524     
 GROUPROTATION> Rotating group CH2CH31 by     96.87962231989265     
 GROUPROTATION> Rotating group O2CH2CH3 by    -153.7443468371070     
Qu         77 E=      -62.4392340601 steps=  247 RMS= 0.46195E-04 Markov E=    -61.01270833     t=       10.6
 GROUPROTATION> Rotating group COO by    -17.82644349796299     
 GROUPROTATION> Rotating group NH2 by     140.0864663091614     
 GROUPROTATION> Rotating group O2CH2CH3 by     120.0735274675494     
Qu         78 E=      -62.3405990022 steps=  302 RMS= 0.60774E-04 Markov E=    -62.43923406     t=       10.8
 GROUPROTATION> Rotating group COO by    -108.0526337293774     
 GROUPROTATION> Rotating group NH2 by    -36.76262495983387     
 GROUPROTATION> Rotating group AMIDE by     178.2675327572189     
 GROUPROTATION> Rotating group O2CH2CH3 by     155.3822689364938     
Qu         79 E=      -54.8036025096 steps=  231 RMS= 0.82831E-04 Markov E=    -62.34059900     t=       10.9
 GROUPROTATION> Rotating group COO by    -24.09298725233568     
 GROUPROTATION> Rotating group NH2 by     148.7563786170613     
 GROUPROTATION> Rotating group AMIDE by     139.3704649709278     
 GROUPROTATION> Rotating group CH2CH32 by     19.74239381153090     
Qu         80 E=      -60.1790012273 steps=  239 RMS= 0.47617E-04 Markov E=    -62.34059900     t=       11.0
 GROUPROTATION> Rotating group CH2CH31 by    -123.5157708158350     
 GROUPROTATION> Rotating group O2CH2CH3 by     123.8277231786456     
Qu         81 E=      -57.4303750433 steps=  236 RMS= 0.71516E-04 Markov E=    -60.17900123     t=       11.2
 GROUPROTATION> Rotating group COO by    -44.99623841466359     
 GROUPROTATION> Rotating group NH2 by     134.8200561205626     
 GROUPROTATION> Rotating group AMIDE by     136.6766899890038     
 GROUPROTATION> Rotating group CH2CH31 by     164.5944640927542     
 GROUPROTATION> Rotating group CH2CH32 by    -108.3104487819628     
Qu         82 E=      -58.7299280587 steps=  251 RMS= 0.85364E-04 Markov E=    -60.17900123     t=       11.3
 GROUPROTATION> Rotating group COO by    -124.0472766695241     
 GROUPROTATION> Rotating group NH2 by     161.9693563279488     
 GROUPROTATION> Rotating group CH2CH31 by     117.8720365276520     
 GROUPROTATION> Rotating group CH2CH32 by     90.36062629298631     
Qu         83 E=      -58.0617226870 steps=  232 RMS= 0.32674E-04 Markov E=    -60.17900123     t=       11.4
 GROUPROTATION> Rotating group NH2 by     122.9871254385706     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.5957485112388     
Qu         84 E=      -57.3308241052 steps=  318 RMS= 0.80285E-04 Markov E=    -60.17900123     t=       11.6
 GROUPROTATION> Rotating group NH2 by     142.2187717998162     
Qu         85 E=      -58.3276228711 steps=  183 RMS= 0.91419E-04 Markov E=    -57.33082411     t=       11.7
 GROUPROTATION> Rotating group COO by    -161.6816355723019     
 GROUPROTATION> Rotating group NH2 by     12.90826419930019     
 GROUPROTATION> Rotating group CH2CH31 by    -16.15181250190197     
 GROUPROTATION> Rotating group CH2CH32 by     175.1704486418650     
 GROUPROTATION> Rotating group 2CH2CH3 by    -96.84367466775174     
 GROUPROTATION> Rotating group O2CH2CH3 by     98.36650473260420     
Qu         86 E=      -60.0479971099 steps=  300 RMS= 0.99018E-04 Markov E=    -58.32762287     t=       11.9
 GROUPROTATION> Rotating group COO by     59.32711704622348     
 GROUPROTATION> Rotating group NH2 by    -137.4308631167472     
 GROUPROTATION> Rotating group CH2CH31 by     37.43324676727197     
Qu         87 E=      -59.0107260750 steps=  220 RMS= 0.62258E-04 Markov E=    -60.04799711     t=       12.0
Qu         88 E=      -59.0107260750 steps=    0 RMS= 0.62258E-04 Markov E=    -59.01072607     t=       12.0
 GROUPROTATION> Rotating group NH2 by     40.83326683204857     
 GROUPROTATION> Rotating group CH2CH31 by     38.00743193801358     
 GROUPROTATION> Rotating group CH2CH32 by     174.6203908665931     
Qu         89 E=      -59.4759861051 steps=  233 RMS= 0.49982E-04 Markov E=    -59.01072607     t=       12.1
 GROUPROTATION> Rotating group NH2 by     104.6760285724773     
 GROUPROTATION> Rotating group AMIDE by     39.46131827473641     
 GROUPROTATION> Rotating group CH2CH32 by     149.5006834355480     
 GROUPROTATION> Rotating group 2CH2CH3 by     11.42338994876945     
Qu         90 E=      -60.0154287605 steps=  242 RMS= 0.93228E-04 Markov E=    -59.47598611     t=       12.3
 GROUPROTATION> Rotating group COO by     144.6418215534259     
 GROUPROTATION> Rotating group NH2 by    -60.58995520906859     
 GROUPROTATION> Rotating group AMIDE by     87.87259357773478     
 GROUPROTATION> Rotating group CH2CH31 by    -72.54226343822525     
 GROUPROTATION> Rotating group 2CH2CH3 by     54.05286685129505     
Qu         91 E=      -60.1421750886 steps=  270 RMS= 0.98660E-04 Markov E=    -60.01542876     t=       12.4
 GROUPROTATION> Rotating group COO by    -37.23669095342024     
 GROUPROTATION> Rotating group CH2CH31 by     81.92605705674072     
 GROUPROTATION> Rotating group CH2CH32 by     164.0658341084517     
 GROUPROTATION> Rotating group 2CH2CH3 by     163.4413482494621     
Qu         92 E=      -61.5267329800 steps=  269 RMS= 0.36871E-04 Markov E=    -60.14217509     t=       12.6
 GROUPROTATION> Rotating group COO by    -146.2175688898884     
 GROUPROTATION> Rotating group CH2CH32 by     141.6018556788343     
Qu         93 E=      -61.9716884180 steps=  220 RMS= 0.53833E-04 Markov E=    -61.52673298     t=       12.7
 GROUPROTATION> Rotating group NH2 by     145.3888548242366     
 GROUPROTATION> Rotating group CH2CH31 by     173.4448118855795     
Qu         94 E=      -63.7701914995 steps=  245 RMS= 0.85074E-04 Markov E=    -61.97168842     t=       12.8
 GROUPROTATION> Rotating group COO by    -24.41999739196792     
 GROUPROTATION> Rotating group NH2 by     42.06155570378100     
 GROUPROTATION> Rotating group AMIDE by    -24.21076521174822     
 GROUPROTATION> Rotating group CH2CH31 by     88.67365826206911     
 GROUPROTATION> Rotating group 2CH2CH3 by    -136.6406521458227     
Qu         95 E=      -60.0752327855 steps=  211 RMS= 0.98887E-04 Markov E=    -63.77019150     t=       13.0
Qu         96 E=      -63.7701914995 steps=    0 RMS= 0.85074E-04 Markov E=    -63.77019150     t=       13.0
 GROUPROTATION> Rotating group AMIDE by     56.59120909621226     
Qu         97 E=      -63.7701915006 steps=  241 RMS= 0.66186E-04 Markov E=    -63.77019150     t=       13.1
 GROUPROTATION> Rotating group COO by     66.30286011082751     
 GROUPROTATION> Rotating group NH2 by     69.39469351568226     
 GROUPROTATION> Rotating group AMIDE by    -115.6832059633253     
 GROUPROTATION> Rotating group CH2CH31 by     47.06605129865615     
 GROUPROTATION> Rotating group CH2CH32 by     89.32773988100405     
Qu         98 E=      -60.6897923092 steps=  244 RMS= 0.53486E-04 Markov E=    -63.77019150     t=       13.2
 GROUPROTATION> Rotating group COO by     176.3924139534498     
 GROUPROTATION> Rotating group NH2 by    -174.5723364795539     
 GROUPROTATION> Rotating group CH2CH31 by     166.2274056101185     
Qu         99 E=      -63.4089889180 steps=  244 RMS= 0.57755E-04 Markov E=    -63.77019150     t=       13.4
 GROUPROTATION> Rotating group COO by    -46.06047607989086     
 GROUPROTATION> Rotating group NH2 by    -105.8849314870176     
 GROUPROTATION> Rotating group AMIDE by     16.40677707452465     
 GROUPROTATION> Rotating group 2CH2CH3 by    -126.0670687594002     
Qu        100 E=      -59.5945995246 steps=  212 RMS= 0.86675E-04 Markov E=    -63.40898892     t=       13.5
Acceptance ratio for previous     50 steps=  0.7000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -76.51272217928273     
 GROUPROTATION> Rotating group CH2CH31 by     53.23939162364809     
Qu        101 E=      -61.9716890847 steps=  258 RMS= 0.90923E-04 Markov E=    -63.40898892     t=       13.6
 GROUPROTATION> Rotating group COO by    -175.2489705638270     
 GROUPROTATION> Rotating group NH2 by    -132.2327566362094     
 GROUPROTATION> Rotating group AMIDE by    -61.01685423467057     
 GROUPROTATION> Rotating group CH2CH32 by     139.5704207685306     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.2766125878184     
Qu        102 E=      -58.0551972081 steps=  243 RMS= 0.86433E-04 Markov E=    -63.40898892     t=       13.8
 GROUPROTATION> Rotating group NH2 by    -118.5098251416597     
 GROUPROTATION> Rotating group AMIDE by    -60.65130964809138     
 GROUPROTATION> Rotating group O2CH2CH3 by     106.3382887077547     
Qu        103 E=      -60.5925600112 steps=  252 RMS= 0.32039E-04 Markov E=    -63.40898892     t=       13.9
 GROUPROTATION> Rotating group NH2 by     81.31231790109105     
 GROUPROTATION> Rotating group AMIDE by    -44.51332413238250     
 GROUPROTATION> Rotating group CH2CH32 by     64.48208738442759     
Qu        104 E=      -60.3542078267 steps=  246 RMS= 0.77727E-04 Markov E=    -63.40898892     t=       14.1
 GROUPROTATION> Rotating group NH2 by     167.5984673999762     
Qu        105 E=      -63.0028011973 steps=  240 RMS= 0.31994E-04 Markov E=    -63.40898892     t=       14.2
 GROUPROTATION> Rotating group COO by     44.87501507592185     
 GROUPROTATION> Rotating group CH2CH32 by    -97.07042996678997     
Qu        106 E=      -62.3814038731 steps=  233 RMS= 0.46227E-04 Markov E=    -63.00280120     t=       14.3
 GROUPROTATION> Rotating group NH2 by     95.28728138286728     
 GROUPROTATION> Rotating group AMIDE by     146.3070027845676     
Qu        107 E=      -59.0109428414 steps=  227 RMS= 0.27189E-04 Markov E=    -62.38140387     t=       14.4
 GROUPROTATION> Rotating group COO by     174.8737632523706     
 GROUPROTATION> Rotating group NH2 by     20.14588886674725     
 GROUPROTATION> Rotating group AMIDE by    -101.2758035550207     
Qu        108 E=      -60.2314906615 steps=  253 RMS= 0.39157E-04 Markov E=    -62.38140387     t=       14.6
 GROUPROTATION> Rotating group COO by     110.8143014277456     
 GROUPROTATION> Rotating group NH2 by    -27.19524675800997     
 GROUPROTATION> Rotating group CH2CH32 by     179.0092046791101     
Qu        109 E=      -63.0028008785 steps=  262 RMS= 0.36817E-04 Markov E=    -62.38140387     t=       14.7
 GROUPROTATION> Rotating group AMIDE by    -96.37136773952948     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.54145933202922     
Qu        110 E=      -61.2107968602 steps=  257 RMS= 0.84762E-04 Markov E=    -63.00280088     t=       14.9
 GROUPROTATION> Rotating group COO by    -173.3233866198604     
 GROUPROTATION> Rotating group NH2 by    -111.6312176832770     
 GROUPROTATION> Rotating group CH2CH32 by    -116.6876097995233     
Qu        111 E=      -62.7610914326 steps=  245 RMS= 0.93041E-04 Markov E=    -63.00280088     t=       15.0
 GROUPROTATION> Rotating group COO by     154.7279224220768     
 GROUPROTATION> Rotating group NH2 by    -34.55044648978863     
 GROUPROTATION> Rotating group AMIDE by    -81.95630798239165     
Qu        112 E=      -60.1273210340 steps=  257 RMS= 0.43529E-04 Markov E=    -62.76109143     t=       15.2
 GROUPROTATION> Rotating group NH2 by    -18.69545415479337     
 GROUPROTATION> Rotating group AMIDE by     56.16379546179291     
Qu        113 E=      -62.7610914332 steps=  255 RMS= 0.41045E-04 Markov E=    -62.76109143     t=       15.3
 GROUPROTATION> Rotating group COO by     3.825223055218653     
Qu        114 E=      -62.7610913542 steps=  155 RMS= 0.88667E-04 Markov E=    -62.76109143     t=       15.4
 GROUPROTATION> Rotating group COO by    -143.2749798361213     
 GROUPROTATION> Rotating group 2CH2CH3 by    -67.75687579974877     
Qu        115 E=      -62.7610909554 steps=  286 RMS= 0.73751E-04 Markov E=    -62.76109135     t=       15.6
 GROUPROTATION> Rotating group COO by     14.43795365731873     
 GROUPROTATION> Rotating group NH2 by     103.6503475596972     
 GROUPROTATION> Rotating group CH2CH31 by     28.20281020885120     
Qu        116 E=      -62.3814035101 steps=  234 RMS= 0.58812E-04 Markov E=    -62.76109096     t=       15.7
 GROUPROTATION> Rotating group COO by     127.0696855747999     
 GROUPROTATION> Rotating group NH2 by     147.4689209081073     
 GROUPROTATION> Rotating group CH2CH31 by     116.8833829151104     
Qu        117 E=      -61.6564515114 steps=  224 RMS= 0.71193E-04 Markov E=    -62.38140351     t=       15.8
 GROUPROTATION> Rotating group NH2 by     80.66922141422522     
 GROUPROTATION> Rotating group CH2CH31 by    -24.81906695293048     
 GROUPROTATION> Rotating group CH2CH32 by    -3.582796815688476     
 GROUPROTATION> Rotating group 2CH2CH3 by     88.00402006806185     
Qu        118 E=      -60.9863342283 steps=  265 RMS= 0.60015E-04 Markov E=    -62.38140351     t=       16.0
 GROUPROTATION> Rotating group COO by     136.6985386149321     
 GROUPROTATION> Rotating group AMIDE by     31.53686962468646     
Qu        119 E=      -62.3814038532 steps=  227 RMS= 0.30824E-04 Markov E=    -62.38140351     t=       16.1
 GROUPROTATION> Rotating group COO by     26.93489918086971     
 GROUPROTATION> Rotating group CH2CH32 by     13.25785815922508     
 GROUPROTATION> Rotating group 2CH2CH3 by    -63.46424457384591     
Qu        120 E=      -62.3814038724 steps=  280 RMS= 0.71779E-04 Markov E=    -62.38140385     t=       16.2
 GROUPROTATION> Rotating group COO by    -122.6137175707207     
 GROUPROTATION> Rotating group AMIDE by    -32.80170081104343     
 GROUPROTATION> Rotating group CH2CH32 by     156.6231133323891     
Qu        121 E=      -63.0028008773 steps=  248 RMS= 0.91319E-04 Markov E=    -62.38140387     t=       16.4
 GROUPROTATION> Rotating group COO by     80.80571239917545     
 GROUPROTATION> Rotating group CH2CH31 by     16.72833243797227     
 GROUPROTATION> Rotating group CH2CH32 by     148.7979536037139     
Qu        122 E=      -60.6082134192 steps=  228 RMS= 0.85510E-04 Markov E=    -63.00280088     t=       16.5
 GROUPROTATION> Rotating group COO by    -141.2696244456958     
 GROUPROTATION> Rotating group NH2 by     81.64459830832674     
 GROUPROTATION> Rotating group AMIDE by    -70.92216427553161     
 GROUPROTATION> Rotating group 2CH2CH3 by     19.05020770606733     
Qu        123 E=      -62.3109246507 steps=  269 RMS= 0.89811E-04 Markov E=    -63.00280088     t=       16.7
 GROUPROTATION> Rotating group COO by    -88.54985873253385     
 GROUPROTATION> Rotating group NH2 by    -29.66995670555314     
Qu        124 E=      -62.3109235751 steps=  240 RMS= 0.69181E-04 Markov E=    -62.31092465     t=       16.8
 GROUPROTATION> Rotating group COO by    -149.0509662783870     
 GROUPROTATION> Rotating group NH2 by    -128.6178769388493     
 GROUPROTATION> Rotating group CH2CH31 by    -35.55873418836240     
 GROUPROTATION> Rotating group CH2CH32 by     155.7094375193569     
 GROUPROTATION> Rotating group O2CH2CH3 by     132.6803306623767     
Qu        125 E=      -59.3326383864 steps=  314 RMS= 0.84765E-04 Markov E=    -62.31092358     t=       17.0
 GROUPROTATION> Rotating group NH2 by     48.84620687889659     
 GROUPROTATION> Rotating group AMIDE by    -3.826256003990891     
 GROUPROTATION> Rotating group CH2CH31 by    -145.5582096289855     
Qu        126 E=      -63.0699750755 steps=  231 RMS= 0.74540E-04 Markov E=    -62.31092358     t=       17.1
 GROUPROTATION> Rotating group NH2 by     76.56094006335664     
 GROUPROTATION> Rotating group CH2CH32 by     23.20692270832006     
 GROUPROTATION> Rotating group O2CH2CH3 by    -106.3078249848038     
Qu        127 E=      -61.6336620327 steps=  282 RMS= 0.76755E-04 Markov E=    -63.06997508     t=       17.3
 GROUPROTATION> Rotating group AMIDE by    -83.27021181025617     
 GROUPROTATION> Rotating group CH2CH32 by     161.0385330257734     
Qu        128 E=      -55.9914345673 steps=  251 RMS= 0.58620E-04 Markov E=    -61.63366203     t=       17.4
 GROUPROTATION> Rotating group NH2 by    -129.3102329224228     
 GROUPROTATION> Rotating group CH2CH32 by     137.6998018964335     
Qu        129 E=      -59.1111956170 steps=  217 RMS= 0.99316E-04 Markov E=    -61.63366203     t=       17.5
 GROUPROTATION> Rotating group COO by     91.60106188372977     
 GROUPROTATION> Rotating group NH2 by     92.64384278283534     
 GROUPROTATION> Rotating group CH2CH31 by     102.1145304706938     
Qu        130 E=      -60.7409317734 steps=  241 RMS= 0.92747E-04 Markov E=    -61.63366203     t=       17.7
 GROUPROTATION> Rotating group CH2CH32 by     31.65092876690066     
 GROUPROTATION> Rotating group O2CH2CH3 by    -160.5489841514917     
Qu        131 E=      -64.2312206178 steps=  240 RMS= 0.87576E-04 Markov E=    -61.63366203     t=       17.8
 GROUPROTATION> Rotating group COO by     34.79456548606354     
Qu        132 E=      -64.2312206753 steps=  212 RMS= 0.32194E-04 Markov E=    -64.23122062     t=       17.9
 GROUPROTATION> Rotating group COO by     106.5152131430183     
 GROUPROTATION> Rotating group AMIDE by    -110.7456710515494     
 GROUPROTATION> Rotating group CH2CH31 by    -87.49824988449230     
Qu        133 E=      -60.6642809776 steps=  237 RMS= 0.25487E-04 Markov E=    -64.23122068     t=       18.0
 GROUPROTATION> Rotating group NH2 by    -137.8274604934143     
 GROUPROTATION> Rotating group 2CH2CH3 by     157.4064830508823     
Qu        134 E=      -60.6039558763 steps=  323 RMS= 0.52934E-04 Markov E=    -64.23122068     t=       18.2
 GROUPROTATION> Rotating group NH2 by    -107.3408936328377     
 GROUPROTATION> Rotating group AMIDE by     157.3769533619347     
 GROUPROTATION> Rotating group CH2CH31 by     129.4587704104559     
 GROUPROTATION> Rotating group O2CH2CH3 by     7.498407115199911     
Qu        135 E=      -59.6668952333 steps=  241 RMS= 0.68177E-04 Markov E=    -64.23122068     t=       18.4
 GROUPROTATION> Rotating group COO by     170.1872758672083     
 GROUPROTATION> Rotating group NH2 by    -43.51396922541922     
 GROUPROTATION> Rotating group AMIDE by     21.98788936808142     
 GROUPROTATION> Rotating group CH2CH31 by     75.41759883782859     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.29810085210832     
Qu        136 E=      -61.7018483743 steps=  277 RMS= 0.50509E-04 Markov E=    -64.23122068     t=       18.5
 GROUPROTATION> Rotating group NH2 by    -137.2720424749712     
 GROUPROTATION> Rotating group AMIDE by     110.1361867982970     
 GROUPROTATION> Rotating group CH2CH31 by    -46.61896418863282     
Qu        137 E=      -63.0699752204 steps=  276 RMS= 0.39033E-04 Markov E=    -64.23122068     t=       18.7
 GROUPROTATION> Rotating group AMIDE by    -132.9465810242026     
 GROUPROTATION> Rotating group CH2CH31 by     104.6189795954071     
 GROUPROTATION> Rotating group CH2CH32 by     29.35258728201186     
Qu        138 E=      -60.7794908218 steps=  219 RMS= 0.71402E-04 Markov E=    -64.23122068     t=       18.8
 GROUPROTATION> Rotating group COO by    -159.8085138345608     
 GROUPROTATION> Rotating group NH2 by    -134.1939207710293     
Qu        139 E=      -63.0699756452 steps=  223 RMS= 0.61938E-04 Markov E=    -64.23122068     t=       18.9
 GROUPROTATION> Rotating group NH2 by    -78.58140173692389     
 GROUPROTATION> Rotating group CH2CH31 by    -60.30556815954687     
 GROUPROTATION> Rotating group 2CH2CH3 by     88.79002515415301     
Qu        140 E=      -61.5750240361 steps=  264 RMS= 0.65160E-04 Markov E=    -63.06997565     t=       19.1
 GROUPROTATION> Rotating group COO by     123.9857121987076     
 GROUPROTATION> Rotating group NH2 by     5.782348146839027     
 GROUPROTATION> Rotating group CH2CH31 by     86.71478574008944     
 GROUPROTATION> Rotating group CH2CH32 by     92.79747909808538     
Qu        141 E=      -59.6733792674 steps=  248 RMS= 0.37072E-04 Markov E=    -63.06997565     t=       19.2
 GROUPROTATION> Rotating group COO by     121.9100515618323     
 GROUPROTATION> Rotating group NH2 by     137.3204700803041     
 GROUPROTATION> Rotating group CH2CH31 by     85.75716220238122     
Qu        142 E=      -63.4089884989 steps=  246 RMS= 0.39470E-04 Markov E=    -63.06997565     t=       19.3
 GROUPROTATION> Rotating group COO by    -76.23223502894149     
 GROUPROTATION> Rotating group CH2CH31 by     151.2592637788335     
 GROUPROTATION> Rotating group 2CH2CH3 by    -136.4245032237041     
Qu        143 E=      -60.8221952858 steps=  289 RMS= 0.91501E-04 Markov E=    -63.40898850     t=       19.5
 GROUPROTATION> Rotating group COO by    -71.87184391384730     
 GROUPROTATION> Rotating group CH2CH31 by    -126.8497743579927     
 GROUPROTATION> Rotating group CH2CH32 by    -130.2191277537682     
Qu        144 E=      -60.8623276995 steps=  262 RMS= 0.48712E-04 Markov E=    -63.40898850     t=       19.7
 GROUPROTATION> Rotating group NH2 by    -15.30927429286000     
 GROUPROTATION> Rotating group CH2CH31 by    -147.5436267568805     
 GROUPROTATION> Rotating group 2CH2CH3 by    -116.2434540314914     
Qu        145 E=      -59.0529250922 steps=  225 RMS= 0.82241E-04 Markov E=    -63.40898850     t=       19.8
 GROUPROTATION> Rotating group CH2CH31 by     177.7531230898098     
 GROUPROTATION> Rotating group O2CH2CH3 by    -91.09351337605219     
Qu        146 E=      -61.6336620332 steps=  297 RMS= 0.74362E-04 Markov E=    -63.40898850     t=       19.9
 GROUPROTATION> Rotating group COO by    -71.33517447576457     
 GROUPROTATION> Rotating group AMIDE by     53.29817336215752     
 GROUPROTATION> Rotating group CH2CH31 by    -135.8890318375305     
 GROUPROTATION> Rotating group CH2CH32 by     16.63033064993614     
 GROUPROTATION> Rotating group O2CH2CH3 by     166.7713791186672     
Qu        147 E=      -63.4083067719 steps=  270 RMS= 0.31814E-04 Markov E=    -61.63366203     t=       20.1
 GROUPROTATION> Rotating group COO by    -171.7429260658114     
 GROUPROTATION> Rotating group NH2 by     4.211529270882850     
 GROUPROTATION> Rotating group CH2CH32 by    -68.25913013635787     
 GROUPROTATION> Rotating group 2CH2CH3 by     70.22062953222034     
 GROUPROTATION> Rotating group O2CH2CH3 by     6.817589321981150     
Qu        148 E=      -63.2946147243 steps=  312 RMS= 0.96151E-04 Markov E=    -63.40830677     t=       20.3
 GROUPROTATION> Rotating group O2CH2CH3 by    -37.44468918095586     
Qu        149 E=      -63.2946147249 steps=  249 RMS= 0.66547E-04 Markov E=    -63.29461472     t=       20.4
 GROUPROTATION> Rotating group NH2 by    -128.6720024550676     
 GROUPROTATION> Rotating group AMIDE by    -159.2593513941898     
 GROUPROTATION> Rotating group CH2CH31 by     92.81683183804023     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.3820828746333     
Qu        150 E=      -48.5386321606 steps=  246 RMS= 0.91972E-04 Markov E=    -63.29461472     t=       20.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -154.4161700286727     
 GROUPROTATION> Rotating group NH2 by    -158.0268928737246     
 GROUPROTATION> Rotating group CH2CH31 by    -60.48664221107656     
 GROUPROTATION> Rotating group 2CH2CH3 by    -112.5008011106837     
Qu        151 E=      -61.6897089727 steps=  247 RMS= 0.91910E-04 Markov E=    -63.29461472     t=       20.7
 GROUPROTATION> Rotating group CH2CH31 by     143.3657582007828     
Qu        152 E=      -59.7983378286 steps=  238 RMS= 0.75155E-04 Markov E=    -63.29461472     t=       20.8
Qu        153 E=      -63.2946147249 steps=    0 RMS= 0.66547E-04 Markov E=    -63.29461472     t=       20.8
 GROUPROTATION> Rotating group NH2 by     64.96403291108123     
 GROUPROTATION> Rotating group CH2CH31 by     86.42098868011486     
 GROUPROTATION> Rotating group 2CH2CH3 by     131.3175841713856     
Qu        154 E=      -52.3343911973 steps=  228 RMS= 0.55325E-04 Markov E=    -63.29461472     t=       21.0
 GROUPROTATION> Rotating group COO by    -65.29283507750323     
 GROUPROTATION> Rotating group O2CH2CH3 by     113.5052578826815     
Qu        155 E=      -62.0090451762 steps=  245 RMS= 0.83282E-04 Markov E=    -63.29461472     t=       21.1
 GROUPROTATION> Rotating group COO by    -164.5904002142956     
 GROUPROTATION> Rotating group CH2CH31 by     8.212233835136296     
 GROUPROTATION> Rotating group CH2CH32 by     15.63672549782178     
 GROUPROTATION> Rotating group 2CH2CH3 by     23.56594605117214     
Qu        156 E=      -62.0090441333 steps=  213 RMS= 0.54483E-04 Markov E=    -62.00904518     t=       21.2
 GROUPROTATION> Rotating group COO by     124.9802467712252     
 GROUPROTATION> Rotating group NH2 by    -160.2762817814535     
 GROUPROTATION> Rotating group AMIDE by     165.6695330839002     
 GROUPROTATION> Rotating group CH2CH32 by     50.04799890181551     
Qu        157 E=      -57.3811802054 steps=  245 RMS= 0.84383E-04 Markov E=    -62.00904413     t=       21.3
 GROUPROTATION> Rotating group NH2 by     111.2863857673777     
 GROUPROTATION> Rotating group AMIDE by    -16.89143384326654     
 GROUPROTATION> Rotating group CH2CH31 by    -93.84880855191433     
 GROUPROTATION> Rotating group CH2CH32 by    -51.09804497053400     
 GROUPROTATION> Rotating group O2CH2CH3 by     82.75608229528477     
Qu        158 E=      -62.3814035088 steps=  267 RMS= 0.95897E-04 Markov E=    -62.00904413     t=       21.5
 GROUPROTATION> Rotating group COO by    -60.66683479204156     
 GROUPROTATION> Rotating group NH2 by    -32.04334919337031     
 GROUPROTATION> Rotating group CH2CH31 by    -9.855411769789360     
Qu        159 E=      -62.3814035101 steps=  228 RMS= 0.67300E-04 Markov E=    -62.38140351     t=       21.6
 GROUPROTATION> Rotating group NH2 by    -131.1789572249771     
 GROUPROTATION> Rotating group AMIDE by    -38.17351626151502     
Qu        160 E=      -62.7610906394 steps=  214 RMS= 0.87563E-04 Markov E=    -62.38140351     t=       21.7
 GROUPROTATION> Rotating group NH2 by     107.3635221996996     
 GROUPROTATION> Rotating group CH2CH31 by     92.74128643711060     
Qu        161 E=      -62.3247270491 steps=  246 RMS= 0.92392E-04 Markov E=    -62.76109064     t=       21.9
 GROUPROTATION> Rotating group COO by     83.88777789763571     
 GROUPROTATION> Rotating group NH2 by    -174.9478698431494     
 GROUPROTATION> Rotating group AMIDE by    -13.72268913879152     
 GROUPROTATION> Rotating group CH2CH31 by     17.17614134075363     
 GROUPROTATION> Rotating group CH2CH32 by     175.0059392979399     
Qu        162 E=      -63.4083067716 steps=  252 RMS= 0.40040E-04 Markov E=    -62.32472705     t=       22.0
 GROUPROTATION> Rotating group COO by    -177.4899015547848     
 GROUPROTATION> Rotating group NH2 by    -146.0721903638979     
 GROUPROTATION> Rotating group CH2CH32 by    -88.54490007447781     
 GROUPROTATION> Rotating group O2CH2CH3 by    -156.8127981962524     
Qu        163 E=      -60.6275713394 steps=  280 RMS= 0.67286E-04 Markov E=    -63.40830677     t=       22.2
 GROUPROTATION> Rotating group NH2 by     77.67867782160846     
 GROUPROTATION> Rotating group CH2CH32 by     26.24408480342131     
 GROUPROTATION> Rotating group O2CH2CH3 by     20.07686737900121     
Qu        164 E=      -62.0090450158 steps=  211 RMS= 0.90703E-04 Markov E=    -60.62757134     t=       22.3
 GROUPROTATION> Rotating group COO by     117.1293512966665     
 GROUPROTATION> Rotating group NH2 by    -89.85026478236610     
Qu        165 E=      -60.6275701189 steps=  213 RMS= 0.58666E-04 Markov E=    -62.00904502     t=       22.4
 GROUPROTATION> Rotating group COO by    -144.7905730772308     
 GROUPROTATION> Rotating group NH2 by     161.8276888437984     
 GROUPROTATION> Rotating group AMIDE by    -130.3507719523070     
 GROUPROTATION> Rotating group CH2CH31 by     81.89025615700611     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.3469779418645     
Qu        166 E=      -58.5091750183 steps=  448 RMS= 0.61045E-04 Markov E=    -60.62757012     t=       22.7
 GROUPROTATION> Rotating group COO by     178.4926999021685     
 GROUPROTATION> Rotating group NH2 by     87.04694652692811     
 GROUPROTATION> Rotating group AMIDE by     62.76145414482804     
 GROUPROTATION> Rotating group CH2CH31 by     25.41203841578513     
Qu        167 E=      -62.0090451554 steps=  220 RMS= 0.90962E-04 Markov E=    -60.62757012     t=       22.8
 GROUPROTATION> Rotating group CH2CH32 by    -177.5568163813069     
 GROUPROTATION> Rotating group 2CH2CH3 by    -65.61385347319366     
Qu        168 E=      -59.2834363261 steps=  305 RMS= 0.57609E-04 Markov E=    -62.00904516     t=       23.0
 GROUPROTATION> Rotating group CH2CH31 by     35.75026419810451     
Qu        169 E=      -62.0090451572 steps=  191 RMS= 0.92753E-04 Markov E=    -62.00904516     t=       23.1
 GROUPROTATION> Rotating group COO by     155.9240646333473     
 GROUPROTATION> Rotating group CH2CH31 by    -177.1406825699047     
 GROUPROTATION> Rotating group CH2CH32 by    -68.66848900772757     
Qu        170 E=      -60.9134312649 steps=  249 RMS= 0.74854E-04 Markov E=    -62.00904516     t=       23.2
 GROUPROTATION> Rotating group AMIDE by     155.1729141588559     
 GROUPROTATION> Rotating group CH2CH31 by     68.11330539305223     
 GROUPROTATION> Rotating group 2CH2CH3 by    -139.8261707959828     
Qu        171 E=      -50.9107792456 steps=  245 RMS= 0.23476E-04 Markov E=    -60.91343126     t=       23.4
 GROUPROTATION> Rotating group COO by    -3.706894762986401     
 GROUPROTATION> Rotating group NH2 by     95.83030805345186     
Qu        172 E=      -60.1815562512 steps=  211 RMS= 0.43385E-04 Markov E=    -60.91343126     t=       23.5
 GROUPROTATION> Rotating group AMIDE by     7.382087251146388     
 GROUPROTATION> Rotating group CH2CH31 by     84.22909852842481     
 GROUPROTATION> Rotating group O2CH2CH3 by     100.4641565867614     
Qu        173 E=      -60.7296728847 steps=  245 RMS= 0.78825E-04 Markov E=    -60.91343126     t=       23.6
 GROUPROTATION> Rotating group NH2 by     113.5475925872345     
 GROUPROTATION> Rotating group AMIDE by     171.9328878030156     
 GROUPROTATION> Rotating group 2CH2CH3 by    -139.9484438314501     
 GROUPROTATION> Rotating group O2CH2CH3 by    -48.73008435139528     
Qu        174 E=      -54.7787716383 steps=  280 RMS= 0.66486E-04 Markov E=    -60.72967288     t=       23.8
 GROUPROTATION> Rotating group COO by    -40.96585964229002     
 GROUPROTATION> Rotating group NH2 by     167.8771061052166     
 GROUPROTATION> Rotating group AMIDE by    -18.40079689209977     
 GROUPROTATION> Rotating group CH2CH32 by    -35.04695736059617     
Qu        175 E=      -63.0028008788 steps=  247 RMS= 0.27971E-04 Markov E=    -60.72967288     t=       23.9
 GROUPROTATION> Rotating group O2CH2CH3 by     8.641193612261958     
Qu        176 E=      -63.0028007762 steps=  218 RMS= 0.44907E-04 Markov E=    -63.00280088     t=       24.1
 GROUPROTATION> Rotating group COO by     174.8921185640764     
 GROUPROTATION> Rotating group NH2 by     57.41957168930468     
 GROUPROTATION> Rotating group 2CH2CH3 by     145.9917183592756     
Qu        177 E=      -59.0270924372 steps=  291 RMS= 0.92730E-04 Markov E=    -63.00280078     t=       24.2
 GROUPROTATION> Rotating group NH2 by     5.962769936418830     
 GROUPROTATION> Rotating group CH2CH31 by     166.0936618993944     
 GROUPROTATION> Rotating group 2CH2CH3 by    -59.59152217150890     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.4721963415424     
Qu        178 E=      -61.3292772300 steps=  277 RMS= 0.55240E-04 Markov E=    -63.00280078     t=       24.4
 GROUPROTATION> Rotating group AMIDE by    -29.01008343254252     
 GROUPROTATION> Rotating group CH2CH31 by     61.63270681004478     
Qu        179 E=      -60.7409317732 steps=  241 RMS= 0.76385E-04 Markov E=    -61.32927723     t=       24.5
 GROUPROTATION> Rotating group COO by     156.4790756625514     
Qu        180 E=      -60.7409318597 steps=  199 RMS= 0.94909E-04 Markov E=    -60.74093177     t=       24.6
 GROUPROTATION> Rotating group COO by     61.08669795870003     
 GROUPROTATION> Rotating group NH2 by    -175.4905818781076     
 GROUPROTATION> Rotating group 2CH2CH3 by     121.8241219058815     
 GROUPROTATION> Rotating group O2CH2CH3 by    -137.5770271666061     
Qu        181 E=      -60.1659257330 steps=  302 RMS= 0.62878E-04 Markov E=    -60.74093186     t=       24.8
 GROUPROTATION> Rotating group COO by    -121.2018187301961     
 GROUPROTATION> Rotating group NH2 by     106.5897183987919     
 GROUPROTATION> Rotating group CH2CH32 by    -27.46454678422492     
Qu        182 E=      -59.9380268099 steps=  232 RMS= 0.53825E-04 Markov E=    -60.74093186     t=       24.9
 GROUPROTATION> Rotating group COO by    -127.5747070578072     
 GROUPROTATION> Rotating group NH2 by     81.69425719379495     
Qu        183 E=      -61.0127082805 steps=  206 RMS= 0.68350E-04 Markov E=    -59.93802681     t=       25.0
 GROUPROTATION> Rotating group COO by    -168.7507317433093     
 GROUPROTATION> Rotating group CH2CH31 by     78.64695581908356     
 GROUPROTATION> Rotating group 2CH2CH3 by     72.18629801886750     
Qu        184 E=      -60.1861790526 steps=  254 RMS= 0.63373E-04 Markov E=    -61.01270828     t=       25.2
 GROUPROTATION> Rotating group COO by     70.86451994244139     
 GROUPROTATION> Rotating group NH2 by    -155.1113947627664     
 GROUPROTATION> Rotating group CH2CH31 by     15.77551987761455     
 GROUPROTATION> Rotating group 2CH2CH3 by    -157.1225678418461     
Qu        185 E=      -54.3605555282 steps=  202 RMS= 0.90937E-04 Markov E=    -61.01270828     t=       25.3
 GROUPROTATION> Rotating group COO by    -132.8255077395144     
 GROUPROTATION> Rotating group CH2CH32 by     84.57877036224973     
Qu        186 E=      -58.3623476010 steps=  204 RMS= 0.95217E-04 Markov E=    -61.01270828     t=       25.4
 GROUPROTATION> Rotating group CH2CH32 by    -64.28086671288500     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.6526903895288     
Qu        187 E=      -63.4089889178 steps=  292 RMS= 0.46157E-04 Markov E=    -61.01270828     t=       25.6
 GROUPROTATION> Rotating group AMIDE by     78.36426418083356     
Qu        188 E=      -63.4089889183 steps=  266 RMS= 0.22825E-04 Markov E=    -63.40898892     t=       25.7
 GROUPROTATION> Rotating group COO by     123.4432502779808     
 GROUPROTATION> Rotating group NH2 by    -68.26324187491382     
 GROUPROTATION> Rotating group 2CH2CH3 by    -29.90135089655497     
Qu        189 E=      -62.3109241350 steps=  276 RMS= 0.27064E-04 Markov E=    -63.40898892     t=       25.9
 GROUPROTATION> Rotating group NH2 by     112.5310189565627     
 GROUPROTATION> Rotating group CH2CH32 by    -166.5982025726825     
Qu        190 E=      -62.7610909549 steps=  249 RMS= 0.93515E-04 Markov E=    -62.31092414     t=       26.0
 GROUPROTATION> Rotating group CH2CH32 by     163.6509104277451     
 GROUPROTATION> Rotating group 2CH2CH3 by    -137.3728940951079     
Qu        191 E=      -60.7146416416 steps=  230 RMS= 0.95599E-04 Markov E=    -62.76109095     t=       26.1
 GROUPROTATION> Rotating group NH2 by     62.93640805489771     
 GROUPROTATION> Rotating group AMIDE by    -141.6896595540931     
 GROUPROTATION> Rotating group CH2CH31 by     174.6036974891968     
 GROUPROTATION> Rotating group 2CH2CH3 by   -9.4364646057465418E-002
 GROUPROTATION> Rotating group O2CH2CH3 by     4.322412754635887     
Qu        192 E=      -58.0215324962 steps=  232 RMS= 0.91817E-04 Markov E=    -62.76109095     t=       26.3
 GROUPROTATION> Rotating group NH2 by     148.4005072411692     
 GROUPROTATION> Rotating group AMIDE by    -121.4591319109342     
 GROUPROTATION> Rotating group CH2CH31 by    -94.67684518580168     
 GROUPROTATION> Rotating group O2CH2CH3 by     109.7870567669424     
Qu        193 E=      -57.2423982838 steps=  279 RMS= 0.63183E-04 Markov E=    -62.76109095     t=       26.4
 GROUPROTATION> Rotating group CH2CH31 by    -121.7408564932469     
 GROUPROTATION> Rotating group CH2CH32 by     169.9919460417483     
Qu        194 E=      -64.2312206949 steps=  233 RMS= 0.60393E-04 Markov E=    -62.76109095     t=       26.6
 GROUPROTATION> Rotating group AMIDE by    -65.54797753885379     
 GROUPROTATION> Rotating group O2CH2CH3 by     155.4812508753929     
Qu        195 E=      -61.6336620341 steps=  243 RMS= 0.53244E-04 Markov E=    -64.23122069     t=       26.7
 GROUPROTATION> Rotating group COO by    -80.11519744029218     
 GROUPROTATION> Rotating group AMIDE by     17.27257695008287     
 GROUPROTATION> Rotating group CH2CH31 by     173.0629684674545     
Qu        196 E=      -63.4089884990 steps=  251 RMS= 0.25542E-04 Markov E=    -64.23122069     t=       26.8
 GROUPROTATION> Rotating group COO by     73.26131514409919     
 GROUPROTATION> Rotating group NH2 by     96.88697868640239     
Qu        197 E=      -63.0028008775 steps=  239 RMS= 0.87807E-04 Markov E=    -63.40898850     t=       27.0
 GROUPROTATION> Rotating group CH2CH32 by     86.51405870417794     
Qu        198 E=      -60.3542072836 steps=  201 RMS= 0.51961E-04 Markov E=    -63.00280088     t=       27.1
 GROUPROTATION> Rotating group CH2CH31 by     111.5582369071755     
 GROUPROTATION> Rotating group CH2CH32 by     29.71825183990777     
 GROUPROTATION> Rotating group 2CH2CH3 by     121.8589517500098     
 GROUPROTATION> Rotating group O2CH2CH3 by    -171.5121654901976     
Qu        199 E=      -58.6060059282 steps=  242 RMS= 0.51857E-04 Markov E=    -63.00280088     t=       27.2
 GROUPROTATION> Rotating group COO by     27.79948852810851     
 GROUPROTATION> Rotating group NH2 by     70.28786909530960     
 GROUPROTATION> Rotating group AMIDE by     59.41176111601134     
 GROUPROTATION> Rotating group CH2CH31 by     167.3286825514873     
 GROUPROTATION> Rotating group CH2CH32 by    -47.07253973587348     
Qu        200 E=      -63.0699752203 steps=  308 RMS= 0.37574E-04 Markov E=    -63.00280088     t=       27.4
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -122.3268665706437     
 GROUPROTATION> Rotating group AMIDE by    -70.57629804958542     
Qu        201 E=      -63.0699757073 steps=  257 RMS= 0.60979E-04 Markov E=    -63.06997522     t=       27.6
 GROUPROTATION> Rotating group COO by    -95.92735973293902     
 GROUPROTATION> Rotating group NH2 by    -47.63346976338729     
 GROUPROTATION> Rotating group CH2CH31 by     146.3491284099462     
 GROUPROTATION> Rotating group O2CH2CH3 by     25.38872954697129     
Qu        202 E=      -62.3109241336 steps=  249 RMS= 0.82852E-04 Markov E=    -63.06997571     t=       27.7
 GROUPROTATION> Rotating group COO by     110.2313852252553     
 GROUPROTATION> Rotating group NH2 by    -85.14073171584977     
 GROUPROTATION> Rotating group CH2CH32 by     41.89963540097870     
Qu        203 E=      -63.7701915012 steps=  234 RMS= 0.23156E-04 Markov E=    -63.06997571     t=       27.8
 GROUPROTATION> Rotating group COO by    -171.0630389882593     
 GROUPROTATION> Rotating group NH2 by     119.1107261965210     
 GROUPROTATION> Rotating group CH2CH32 by     46.42600816426253     
Qu        204 E=      -63.0699757676 steps=  230 RMS= 0.37980E-04 Markov E=    -63.77019150     t=       28.0
 GROUPROTATION> Rotating group COO by     161.1320384136696     
 GROUPROTATION> Rotating group AMIDE by     123.0397234136959     
 GROUPROTATION> Rotating group 2CH2CH3 by     70.61081199221842     
 GROUPROTATION> Rotating group O2CH2CH3 by    -145.5648527690797     
Qu        205 E=      -58.0076196673 steps=  279 RMS= 0.65045E-04 Markov E=    -63.77019150     t=       28.1
 GROUPROTATION> Rotating group COO by    -115.8462326702057     
 GROUPROTATION> Rotating group NH2 by    -7.123238403946006     
 GROUPROTATION> Rotating group CH2CH31 by     90.86497499504286     
Qu        206 E=      -63.0028011959 steps=  220 RMS= 0.71827E-04 Markov E=    -63.77019150     t=       28.2
 GROUPROTATION> Rotating group NH2 by   -0.3706040536033228     
 GROUPROTATION> Rotating group CH2CH32 by     9.195354242313769     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.9723475499862     
Qu        207 E=      -60.7409320301 steps=  273 RMS= 0.70210E-04 Markov E=    -63.00280120     t=       28.4
 GROUPROTATION> Rotating group COO by     71.40074567399684     
 GROUPROTATION> Rotating group NH2 by    -126.9904104088817     
 GROUPROTATION> Rotating group O2CH2CH3 by    -90.78288408716428     
Qu        208 E=      -60.1861798560 steps=  270 RMS= 0.76795E-04 Markov E=    -63.00280120     t=       28.6
 GROUPROTATION> Rotating group 2CH2CH3 by     49.83993138215705     
Qu        209 E=      -60.1861798569 steps=  257 RMS= 0.66084E-04 Markov E=    -60.18617986     t=       28.7
 GROUPROTATION> Rotating group COO by     23.68904325357672     
 GROUPROTATION> Rotating group NH2 by     125.9014986621859     
 GROUPROTATION> Rotating group CH2CH31 by    -46.51864806815749     
 GROUPROTATION> Rotating group CH2CH32 by    -72.62910931421317     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.1725356253187     
Qu        210 E=      -61.6797603099 steps=  262 RMS= 0.58740E-04 Markov E=    -60.18617986     t=       28.8
 GROUPROTATION> Rotating group 2CH2CH3 by     141.2468264669943     
Qu        211 E=      -58.5508023431 steps=  234 RMS= 0.33151E-04 Markov E=    -61.67976031     t=       29.0
 GROUPROTATION> Rotating group COO by    -150.6152096649209     
 GROUPROTATION> Rotating group AMIDE by     24.03010702230137     
 GROUPROTATION> Rotating group CH2CH31 by    -126.9394843908267     
 GROUPROTATION> Rotating group CH2CH32 by    -81.22277490433849     
Qu        212 E=      -61.4382448301 steps=  229 RMS= 0.70252E-04 Markov E=    -61.67976031     t=       29.1
 GROUPROTATION> Rotating group CH2CH32 by    -13.17927202669262     
Qu        213 E=      -61.6797601658 steps=  210 RMS= 0.39495E-04 Markov E=    -61.67976031     t=       29.2
 GROUPROTATION> Rotating group COO by    -114.6777050877461     
 GROUPROTATION> Rotating group NH2 by    -18.07176147047080     
 GROUPROTATION> Rotating group AMIDE by     69.11117964180376     
 GROUPROTATION> Rotating group CH2CH31 by     86.55034459173889     
 GROUPROTATION> Rotating group 2CH2CH3 by    -133.7037077096329     
 GROUPROTATION> Rotating group O2CH2CH3 by    -165.4897047270449     
Qu        214 E=      -58.8492080932 steps=  249 RMS= 0.70318E-04 Markov E=    -61.67976017     t=       29.4
 GROUPROTATION> Rotating group COO by     79.48362467292267     
 GROUPROTATION> Rotating group NH2 by    -175.0176489917545     
 GROUPROTATION> Rotating group CH2CH32 by    -93.36745422202806     
 GROUPROTATION> Rotating group O2CH2CH3 by     143.6656992455302     
Qu        215 E=      -59.2834362925 steps=  254 RMS= 0.56401E-04 Markov E=    -61.67976017     t=       29.5
 GROUPROTATION> Rotating group COO by     134.2602634256035     
 GROUPROTATION> Rotating group NH2 by    -153.5101185708833     
 GROUPROTATION> Rotating group AMIDE by    -112.0422852632390     
Qu        216 E=      -59.2869281156 steps=  244 RMS= 0.42046E-04 Markov E=    -61.67976017     t=       29.6
 GROUPROTATION> Rotating group COO by     115.6233543862709     
 GROUPROTATION> Rotating group AMIDE by     38.81988463256508     
 GROUPROTATION> Rotating group CH2CH31 by    -124.8277222340452     
Qu        217 E=      -59.5022191175 steps=  239 RMS= 0.64634E-04 Markov E=    -61.67976017     t=       29.8
 GROUPROTATION> Rotating group NH2 by     102.3328262132909     
Qu        218 E=      -60.9863348337 steps=  197 RMS= 0.51964E-04 Markov E=    -61.67976017     t=       29.9
 GROUPROTATION> Rotating group NH2 by    -49.86056611980506     
 GROUPROTATION> Rotating group 2CH2CH3 by     9.847519825309359     
Qu        219 E=      -60.9863344750 steps=  211 RMS= 0.97935E-04 Markov E=    -60.98633483     t=       30.0
 GROUPROTATION> Rotating group COO by    -31.88769162747086     
 GROUPROTATION> Rotating group NH2 by     171.2636944902215     
 GROUPROTATION> Rotating group CH2CH32 by     106.1143599893619     
Qu        220 E=      -61.7018483746 steps=  228 RMS= 0.25401E-04 Markov E=    -60.98633447     t=       30.1
 GROUPROTATION> Rotating group COO by    -43.73663335652502     
 GROUPROTATION> Rotating group NH2 by     78.07861081035445     
 GROUPROTATION> Rotating group 2CH2CH3 by    -156.8082693220001     
Qu        221 E=      -60.0752338241 steps=  326 RMS= 0.97508E-04 Markov E=    -61.70184837     t=       30.3
 GROUPROTATION> Rotating group COO by    -41.85042389315049     
 GROUPROTATION> Rotating group CH2CH32 by     160.7966894935288     
Qu        222 E=      -58.5508023422 steps=  237 RMS= 0.61675E-04 Markov E=    -60.07523382     t=       30.4
 GROUPROTATION> Rotating group COO by    -93.47082694016230     
 GROUPROTATION> Rotating group NH2 by     54.90256384936588     
 GROUPROTATION> Rotating group CH2CH31 by     143.4247606025475     
 GROUPROTATION> Rotating group CH2CH32 by    -70.67066255295153     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.79711730956426     
 GROUPROTATION> Rotating group O2CH2CH3 by     37.99597473800070     
Qu        223 E=      -60.1873808228 steps=  319 RMS= 0.83637E-04 Markov E=    -60.07523382     t=       30.6
 GROUPROTATION> Rotating group NH2 by     26.46121794586876     
 GROUPROTATION> Rotating group CH2CH31 by     53.47023670413119     
 GROUPROTATION> Rotating group O2CH2CH3 by     73.66689229642634     
Qu        224 E=      -60.1873808240 steps=  347 RMS= 0.85207E-04 Markov E=    -60.18738082     t=       30.8
 GROUPROTATION> Rotating group COO by     18.53271172394336     
 GROUPROTATION> Rotating group NH2 by    -147.3648120792119     
 GROUPROTATION> Rotating group AMIDE by    -83.69157568823532     
Qu        225 E=      -58.3276221396 steps=  255 RMS= 0.90774E-04 Markov E=    -60.18738082     t=       31.0
 GROUPROTATION> Rotating group NH2 by     21.82997631644593     
 GROUPROTATION> Rotating group CH2CH32 by     74.88552818812757     
Qu        226 E=      -60.2679419604 steps=  201 RMS= 0.83314E-04 Markov E=    -60.18738082     t=       31.1
 GROUPROTATION> Rotating group COO by    -22.01333313931366     
 GROUPROTATION> Rotating group NH2 by     135.3440848193834     
 GROUPROTATION> Rotating group CH2CH32 by    -77.63316785662583     
 GROUPROTATION> Rotating group O2CH2CH3 by     109.5774859810478     
Qu        227 E=      -59.7081814931 steps=  351 RMS= 0.98963E-04 Markov E=    -60.26794196     t=       31.3
 GROUPROTATION> Rotating group NH2 by     114.7491408603665     
 GROUPROTATION> Rotating group CH2CH32 by     160.3684961307793     
Qu        228 E=      -58.4129053245 steps=  283 RMS= 0.97926E-04 Markov E=    -59.70818149     t=       31.5
 GROUPROTATION> Rotating group COO by     122.4113123705407     
 GROUPROTATION> Rotating group NH2 by     23.13720701682186     
 GROUPROTATION> Rotating group AMIDE by     122.9039439450123     
 GROUPROTATION> Rotating group O2CH2CH3 by    -152.5151793522236     
Qu        229 E=      -48.3329143874 steps=  243 RMS= 0.34191E-04 Markov E=    -58.41290532     t=       31.6
 GROUPROTATION> Rotating group NH2 by    -102.1655122651077     
 GROUPROTATION> Rotating group AMIDE by     106.3378248431884     
 GROUPROTATION> Rotating group CH2CH31 by     112.4028618992041     
 GROUPROTATION> Rotating group CH2CH32 by     59.23501687752898     
Qu        230 E=      -52.7142606947 steps=  299 RMS= 0.53981E-04 Markov E=    -58.41290532     t=       31.8
 GROUPROTATION> Rotating group NH2 by    -48.01669658938850     
 GROUPROTATION> Rotating group AMIDE by    -84.16594200017600     
 GROUPROTATION> Rotating group 2CH2CH3 by     73.17186911127929     
 GROUPROTATION> Rotating group O2CH2CH3 by     160.0849089131896     
Qu        231 E=      -60.3584274778 steps=  253 RMS= 0.47878E-04 Markov E=    -58.41290532     t=       31.9
 GROUPROTATION> Rotating group COO by     17.02628207732161     
 GROUPROTATION> Rotating group NH2 by     145.3088892047453     
 GROUPROTATION> Rotating group CH2CH31 by    -164.8555040064487     
Qu        232 E=      -57.7879287473 steps=  287 RMS= 0.31161E-04 Markov E=    -60.35842748     t=       32.1
 GROUPROTATION> Rotating group COO by     85.99940597164003     
 GROUPROTATION> Rotating group NH2 by    -163.5757978637054     
Qu        233 E=      -59.3047634859 steps=  223 RMS= 0.47439E-04 Markov E=    -60.35842748     t=       32.2
 GROUPROTATION> Rotating group AMIDE by     159.4938686006805     
 GROUPROTATION> Rotating group CH2CH32 by    -144.5402686228958     
 GROUPROTATION> Rotating group 2CH2CH3 by     128.7062972674362     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.5377185309738     
Qu        234 E=      -57.5776478091 steps=  240 RMS= 0.97053E-04 Markov E=    -60.35842748     t=       32.3
 GROUPROTATION> Rotating group COO by    -144.2504733516035     
Qu        235 E=      -57.5776484779 steps=  216 RMS= 0.47413E-04 Markov E=    -57.57764781     t=       32.5
 GROUPROTATION> Rotating group NH2 by     86.79691449193669     
 GROUPROTATION> Rotating group CH2CH32 by     74.83115370906978     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.14970021034796     
Qu        236 E=      -57.4979486093 steps=  240 RMS= 0.56806E-04 Markov E=    -57.57764848     t=       32.6
 GROUPROTATION> Rotating group COO by    -139.7923484089175     
 GROUPROTATION> Rotating group NH2 by     19.74627319042055     
 GROUPROTATION> Rotating group AMIDE by    -155.4901621249320     
 GROUPROTATION> Rotating group CH2CH31 by     4.275268634438802     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.36453238209543     
Qu        237 E=      -61.8378467840 steps=  267 RMS= 0.52901E-04 Markov E=    -57.49794861     t=       32.8
 GROUPROTATION> Rotating group COO by     48.37887181346532     
 GROUPROTATION> Rotating group NH2 by    -68.03973448251539     
Qu        238 E=      -62.2580382412 steps=  225 RMS= 0.13621E-04 Markov E=    -61.83784678     t=       32.9
 GROUPROTATION> Rotating group COO by    -153.6653229520400     
 GROUPROTATION> Rotating group AMIDE by     20.44271463293326     
 GROUPROTATION> Rotating group CH2CH32 by    -83.54221340611613     
 GROUPROTATION> Rotating group 2CH2CH3 by     79.63587236611235     
Qu        239 E=      -60.8221961133 steps=  261 RMS= 0.71816E-04 Markov E=    -62.25803824     t=       33.0
 GROUPROTATION> Rotating group COO by     127.5074660272464     
Qu        240 E=      -62.2580383143 steps=  232 RMS= 0.58547E-04 Markov E=    -62.25803824     t=       33.2
 GROUPROTATION> Rotating group COO by     106.2439527465199     
 GROUPROTATION> Rotating group NH2 by    -112.2016334750473     
 GROUPROTATION> Rotating group AMIDE by    -121.3855352209432     
Qu        241 E=      -59.0107262917 steps=  317 RMS= 0.47353E-04 Markov E=    -62.25803831     t=       33.3
 GROUPROTATION> Rotating group COO by     98.86094033993977     
 GROUPROTATION> Rotating group NH2 by     164.0964799283222     
 GROUPROTATION> Rotating group CH2CH32 by     13.06574696162869     
Qu        242 E=      -61.8378467835 steps=  229 RMS= 0.69187E-04 Markov E=    -62.25803831     t=       33.5
 GROUPROTATION> Rotating group COO by    -100.5365589945915     
Qu        243 E=      -61.8378466567 steps=  229 RMS= 0.70803E-04 Markov E=    -61.83784678     t=       33.6
 GROUPROTATION> Rotating group COO by     17.72886917788814     
 GROUPROTATION> Rotating group NH2 by    -53.48292428719751     
 GROUPROTATION> Rotating group CH2CH31 by    -28.42222851547257     
 GROUPROTATION> Rotating group CH2CH32 by     44.52952812206052     
 GROUPROTATION> Rotating group 2CH2CH3 by    -51.41107521355546     
Qu        244 E=      -62.7253740917 steps=  259 RMS= 0.59351E-04 Markov E=    -61.83784666     t=       33.7
 GROUPROTATION> Rotating group NH2 by     35.59463442604770     
 GROUPROTATION> Rotating group CH2CH32 by     74.39920652150201     
Qu        245 E=      -63.2946146356 steps=  224 RMS= 0.44937E-04 Markov E=    -62.72537409     t=       33.9
 GROUPROTATION> Rotating group COO by    -170.5971877751204     
 GROUPROTATION> Rotating group NH2 by    -79.23158784084787     
 GROUPROTATION> Rotating group O2CH2CH3 by     163.1263294186027     
Qu        246 E=      -60.6275700973 steps=  223 RMS= 0.38168E-04 Markov E=    -63.29461464     t=       34.0
 GROUPROTATION> Rotating group COO by     65.82328825781815     
 GROUPROTATION> Rotating group NH2 by    -20.96550232659498     
 GROUPROTATION> Rotating group AMIDE by     151.1206117844388     
 GROUPROTATION> Rotating group CH2CH31 by     176.8634145812336     
Qu        247 E=      -57.1076369995 steps=  249 RMS= 0.52931E-04 Markov E=    -63.29461464     t=       34.1
 GROUPROTATION> Rotating group COO by    -48.02193368603325     
 GROUPROTATION> Rotating group O2CH2CH3 by    -40.68746965591380     
Qu        248 E=      -63.2946146519 steps=  260 RMS= 0.86437E-04 Markov E=    -63.29461464     t=       34.3
 GROUPROTATION> Rotating group NH2 by    -146.6103171644538     
 GROUPROTATION> Rotating group CH2CH31 by    -14.40089146464739     
 GROUPROTATION> Rotating group 2CH2CH3 by     65.97763450692550     
Qu        249 E=      -62.1528780667 steps=  302 RMS= 0.65884E-04 Markov E=    -63.29461465     t=       34.4
 GROUPROTATION> Rotating group COO by    0.1407667187223094     
 GROUPROTATION> Rotating group NH2 by     68.30912376399168     
Qu        250 E=      -63.2946144240 steps=  202 RMS= 0.82762E-04 Markov E=    -62.15287807     t=       34.6
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     11.09647750532291     
 GROUPROTATION> Rotating group NH2 by     123.1484215479970     
 GROUPROTATION> Rotating group 2CH2CH3 by     125.3636749276397     
Qu        251 E=      -58.1271261007 steps=  234 RMS= 0.21929E-04 Markov E=    -63.29461442     t=       34.7
 GROUPROTATION> Rotating group NH2 by    -114.8473859573910     
 GROUPROTATION> Rotating group CH2CH31 by     80.01790924749791     
Qu        252 E=      -52.7723551425 steps=  277 RMS= 0.70732E-04 Markov E=    -58.12712610     t=       34.8
 GROUPROTATION> Rotating group COO by     21.15829282924989     
 GROUPROTATION> Rotating group NH2 by     113.8112701422787     
Qu        253 E=      -57.5076596397 steps=  210 RMS= 0.52612E-04 Markov E=    -58.12712610     t=       35.0
 GROUPROTATION> Rotating group NH2 by     100.4674574222029     
 GROUPROTATION> Rotating group CH2CH31 by    -162.5318784179412     
 GROUPROTATION> Rotating group CH2CH32 by     160.1625584590195     
 GROUPROTATION> Rotating group 2CH2CH3 by     145.0469163372919     
Qu        254 E=      -64.2312211456 steps=  242 RMS= 0.53720E-04 Markov E=    -57.50765964     t=       35.1
 GROUPROTATION> Rotating group AMIDE by     25.76882089820608     
 GROUPROTATION> Rotating group CH2CH31 by     6.884155807832171     
 GROUPROTATION> Rotating group O2CH2CH3 by    -173.2628711949361     
Qu        255 E=      -61.6336624062 steps=  217 RMS= 0.71918E-04 Markov E=    -64.23122115     t=       35.2
 GROUPROTATION> Rotating group COO by     61.08218989080333     
 GROUPROTATION> Rotating group NH2 by    -96.43213045718946     
 GROUPROTATION> Rotating group AMIDE by     21.65757100925092     
 GROUPROTATION> Rotating group CH2CH31 by     144.8761160363543     
 GROUPROTATION> Rotating group CH2CH32 by     109.1489531404693     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.4550978763074     
 GROUPROTATION> Rotating group O2CH2CH3 by    -75.78295928664586     
Qu        256 E=      -59.9298593855 steps=  346 RMS= 0.50010E-04 Markov E=    -64.23122115     t=       35.4
 GROUPROTATION> Rotating group COO by    -123.1779168959740     
 GROUPROTATION> Rotating group CH2CH31 by    -52.72527852055814     
 GROUPROTATION> Rotating group O2CH2CH3 by    -159.6137730983805     
Qu        257 E=      -61.6336620058 steps=  234 RMS= 0.56103E-04 Markov E=    -64.23122115     t=       35.6
 GROUPROTATION> Rotating group AMIDE by     132.0599855113531     
 GROUPROTATION> Rotating group CH2CH31 by    -48.29008217596888     
Qu        258 E=      -64.2312211433 steps=  294 RMS= 0.83934E-04 Markov E=    -64.23122115     t=       35.7
 GROUPROTATION> Rotating group COO by     5.795532940381101     
Qu        259 E=      -64.2312210754 steps=  171 RMS= 0.86507E-04 Markov E=    -64.23122114     t=       35.8
 GROUPROTATION> Rotating group COO by    -121.3325080416594     
 GROUPROTATION> Rotating group NH2 by     104.7917714347896     
 GROUPROTATION> Rotating group 2CH2CH3 by     17.59104373212949     
Qu        260 E=      -63.7701914999 steps=  222 RMS= 0.73499E-04 Markov E=    -64.23122108     t=       35.9
 GROUPROTATION> Rotating group COO by    -166.0536635077726     
 GROUPROTATION> Rotating group NH2 by    -61.22072138243254     
 GROUPROTATION> Rotating group AMIDE by    -110.2678293278346     
 GROUPROTATION> Rotating group 2CH2CH3 by    -170.7320854541531     
Qu        261 E=      -59.1628467491 steps=  382 RMS= 0.76495E-04 Markov E=    -63.77019150     t=       36.2
 GROUPROTATION> Rotating group COO by    -47.44500901986187     
 GROUPROTATION> Rotating group NH2 by    -66.16429739233560     
Qu        262 E=      -64.2312206386 steps=  231 RMS= 0.61353E-04 Markov E=    -63.77019150     t=       36.3
 GROUPROTATION> Rotating group COO by    -49.61305390208192     
 GROUPROTATION> Rotating group O2CH2CH3 by     86.62347393891133     
Qu        263 E=      -61.7301836253 steps=  262 RMS= 0.69025E-04 Markov E=    -64.23122064     t=       36.4
 GROUPROTATION> Rotating group O2CH2CH3 by     111.2396742872101     
Qu        264 E=      -61.7301835845 steps=  229 RMS= 0.56339E-04 Markov E=    -64.23122064     t=       36.6
 GROUPROTATION> Rotating group COO by    -45.29512061733885     
 GROUPROTATION> Rotating group NH2 by     137.3258543170557     
 GROUPROTATION> Rotating group CH2CH31 by    -91.50531476115364     
 GROUPROTATION> Rotating group CH2CH32 by     27.89977516089051     
Qu        265 E=      -63.1044417366 steps=  228 RMS= 0.98959E-04 Markov E=    -64.23122064     t=       36.7
 GROUPROTATION> Rotating group NH2 by     175.0576837699738     
 GROUPROTATION> Rotating group AMIDE by     144.0093903723867     
 GROUPROTATION> Rotating group CH2CH31 by    -48.44731709595457     
Qu        266 E=      -59.5677893859 steps=  234 RMS= 0.78842E-04 Markov E=    -63.10444174     t=       36.8
 GROUPROTATION> Rotating group COO by    -12.10948532707048     
 GROUPROTATION> Rotating group NH2 by    -31.08224794530040     
 GROUPROTATION> Rotating group AMIDE by    -42.24043626236376     
 GROUPROTATION> Rotating group CH2CH32 by    -111.2875777668365     
 GROUPROTATION> Rotating group O2CH2CH3 by    -131.3038037497639     
Qu        267 E=      -61.1448271115 steps=  245 RMS= 0.25693E-04 Markov E=    -63.10444174     t=       37.0
 GROUPROTATION> Rotating group NH2 by    -163.6142037472432     
 GROUPROTATION> Rotating group CH2CH31 by     21.70697975188226     
 GROUPROTATION> Rotating group O2CH2CH3 by     78.36142762375394     
Qu        268 E=      -62.3405982295 steps=  243 RMS= 0.85238E-04 Markov E=    -63.10444174     t=       37.1
 GROUPROTATION> Rotating group COO by    -74.73524095357477     
 GROUPROTATION> Rotating group NH2 by    -42.74276311231822     
 GROUPROTATION> Rotating group AMIDE by     99.07160033431062     
 GROUPROTATION> Rotating group CH2CH31 by    -170.4428459170198     
Qu        269 E=      -61.7018477472 steps=  267 RMS= 0.21757E-04 Markov E=    -62.34059823     t=       37.2
 GROUPROTATION> Rotating group COO by    -120.7950827227725     
 GROUPROTATION> Rotating group AMIDE by    -57.73789646543443     
 GROUPROTATION> Rotating group CH2CH31 by    -96.27984091004717     
 GROUPROTATION> Rotating group 2CH2CH3 by     99.42710239075424     
Qu        270 E=      -60.7146424300 steps=  360 RMS= 0.74153E-04 Markov E=    -62.34059823     t=       37.5
 GROUPROTATION> Rotating group COO by    -33.52042053457637     
 GROUPROTATION> Rotating group NH2 by    -170.2651612746891     
 GROUPROTATION> Rotating group CH2CH31 by    -113.9665594703358     
 GROUPROTATION> Rotating group CH2CH32 by    -127.6355133170712     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.1288840514726     
Qu        271 E=      -57.9699318208 steps=  262 RMS= 0.76344E-04 Markov E=    -62.34059823     t=       37.6
 GROUPROTATION> Rotating group COO by    -166.6916014724880     
 GROUPROTATION> Rotating group CH2CH31 by     95.59111939706528     
 GROUPROTATION> Rotating group 2CH2CH3 by    -54.28117598225466     
Qu        272 E=      -64.2312211442 steps=  300 RMS= 0.95984E-04 Markov E=    -62.34059823     t=       37.8
 GROUPROTATION> Rotating group NH2 by     32.17034618039111     
 GROUPROTATION> Rotating group AMIDE by    -124.3870849704946     
 GROUPROTATION> Rotating group CH2CH31 by    -16.82127531854117     
 GROUPROTATION> Rotating group CH2CH32 by     71.47691931159147     
 GROUPROTATION> Rotating group O2CH2CH3 by    -69.59818032599041     
Qu        273 E=      -60.5854699833 steps=  280 RMS= 0.73808E-04 Markov E=    -64.23122114     t=       37.9
 GROUPROTATION> Rotating group AMIDE by     164.9958168829249     
 GROUPROTATION> Rotating group CH2CH32 by    -131.2770152585337     
Qu        274 E=      -58.5091750182 steps=  245 RMS= 0.70608E-04 Markov E=    -64.23122114     t=       38.1
 GROUPROTATION> Rotating group COO by     87.74805438643227     
 GROUPROTATION> Rotating group NH2 by    -152.6514482197299     
Qu        275 E=      -63.0699757433 steps=  239 RMS= 0.56717E-04 Markov E=    -64.23122114     t=       38.2
 GROUPROTATION> Rotating group NH2 by    -138.3608011987748     
 GROUPROTATION> Rotating group 2CH2CH3 by     46.89388555265533     
Qu        276 E=      -63.0699757675 steps=  255 RMS= 0.29018E-04 Markov E=    -64.23122114     t=       38.4
 GROUPROTATION> Rotating group CH2CH31 by     59.45262271238709     
 GROUPROTATION> Rotating group CH2CH32 by    -159.4992435153725     
Qu        277 E=      -59.9513129419 steps=  302 RMS= 0.49368E-04 Markov E=    -63.06997577     t=       38.5
 GROUPROTATION> Rotating group COO by     174.1611171122152     
 GROUPROTATION> Rotating group NH2 by     97.63597107424475     
 GROUPROTATION> Rotating group AMIDE by     165.1084691032377     
 GROUPROTATION> Rotating group CH2CH32 by     3.026363511668766     
Qu        278 E=      -61.6490002291 steps=  211 RMS= 0.99021E-04 Markov E=    -63.06997577     t=       38.6
 GROUPROTATION> Rotating group COO by     12.87915944653218     
 GROUPROTATION> Rotating group NH2 by    -154.9690037643829     
Qu        279 E=      -60.5535715911 steps=  212 RMS= 0.34875E-04 Markov E=    -61.64900023     t=       38.8
 GROUPROTATION> Rotating group AMIDE by     162.3283426105767     
Qu        280 E=      -64.2312205214 steps=  203 RMS= 0.75571E-04 Markov E=    -61.64900023     t=       38.9
 GROUPROTATION> Rotating group CH2CH32 by     31.17306979636292     
Qu        281 E=      -64.2312206950 steps=  227 RMS= 0.36215E-04 Markov E=    -64.23122052     t=       39.0
 GROUPROTATION> Rotating group COO by    -42.04426023453326     
 GROUPROTATION> Rotating group AMIDE by    -55.81507524229266     
Qu        282 E=      -64.2312205709 steps=  240 RMS= 0.84128E-04 Markov E=    -64.23122069     t=       39.1
 GROUPROTATION> Rotating group COO by     14.45381013969161     
 GROUPROTATION> Rotating group NH2 by    -145.7536830675434     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.0561507177297     
Qu        283 E=      -60.6039558759 steps=  311 RMS= 0.68760E-04 Markov E=    -64.23122057     t=       39.3
 GROUPROTATION> Rotating group NH2 by    -154.5503888701405     
Qu        284 E=      -63.0699750488 steps=  213 RMS= 0.94816E-04 Markov E=    -64.23122057     t=       39.4
 GROUPROTATION> Rotating group NH2 by    -94.36395582428401     
 GROUPROTATION> Rotating group AMIDE by    -164.3917183624909     
 GROUPROTATION> Rotating group CH2CH31 by    -88.58436238812503     
 GROUPROTATION> Rotating group CH2CH32 by    -123.8832622484572     
Qu        285 E=      -58.8495045626 steps=  220 RMS= 0.59749E-04 Markov E=    -64.23122057     t=       39.6
 GROUPROTATION> Rotating group COO by     75.02469638150498     
 GROUPROTATION> Rotating group AMIDE by     152.5363756709650     
 GROUPROTATION> Rotating group CH2CH31 by    -37.02109285861792     
 GROUPROTATION> Rotating group CH2CH32 by    -12.40529337944297     
Qu        286 E=      -61.6490002618 steps=  244 RMS= 0.91901E-04 Markov E=    -64.23122057     t=       39.7
 GROUPROTATION> Rotating group NH2 by     96.84398136887239     
 GROUPROTATION> Rotating group CH2CH31 by    -33.51324271326801     
 GROUPROTATION> Rotating group O2CH2CH3 by     41.53328240558267     
Qu        287 E=      -63.7701914995 steps=  251 RMS= 0.92135E-04 Markov E=    -64.23122057     t=       39.8
 GROUPROTATION> Rotating group CH2CH31 by    -16.84951237636605     
 GROUPROTATION> Rotating group 2CH2CH3 by    -126.5811096415460     
Qu        288 E=      -59.0529251032 steps=  223 RMS= 0.91859E-04 Markov E=    -64.23122057     t=       40.0
 GROUPROTATION> Rotating group COO by     110.0309405426143     
 GROUPROTATION> Rotating group NH2 by    -140.2123496344209     
 GROUPROTATION> Rotating group AMIDE by    -116.4148301903938     
 GROUPROTATION> Rotating group O2CH2CH3 by    -120.2771333005423     
Qu        289 E=      -56.6396801252 steps=  243 RMS= 0.85915E-04 Markov E=    -64.23122057     t=       40.1
 GROUPROTATION> Rotating group NH2 by    -156.1130446541121     
 GROUPROTATION> Rotating group 2CH2CH3 by     39.51298373324489     
 GROUPROTATION> Rotating group O2CH2CH3 by     152.4088011010309     
Qu        290 E=      -59.4104995460 steps=  257 RMS= 0.97216E-04 Markov E=    -64.23122057     t=       40.2
 GROUPROTATION> Rotating group NH2 by    -167.2485500692646     
 GROUPROTATION> Rotating group AMIDE by    -140.0033771776363     
 GROUPROTATION> Rotating group CH2CH31 by     101.5804789902881     
 GROUPROTATION> Rotating group CH2CH32 by     23.47143814805201     
Qu        291 E=      -59.6668951895 steps=  210 RMS= 0.89844E-04 Markov E=    -64.23122057     t=       40.3
 GROUPROTATION> Rotating group COO by     75.97812276928904     
 GROUPROTATION> Rotating group NH2 by     84.72120244908281     
Qu        292 E=      -63.7701913800 steps=  231 RMS= 0.89478E-04 Markov E=    -64.23122057     t=       40.5
 GROUPROTATION> Rotating group COO by     110.5083569567439     
 GROUPROTATION> Rotating group NH2 by    -133.9418377187803     
 GROUPROTATION> Rotating group CH2CH31 by    -112.8532484819337     
 GROUPROTATION> Rotating group CH2CH32 by    -13.94764978147511     
 GROUPROTATION> Rotating group 2CH2CH3 by    -103.0541124446277     
Qu        293 E=      -59.7081825011 steps=  295 RMS= 0.63246E-04 Markov E=    -64.23122057     t=       40.6
 GROUPROTATION> Rotating group COO by     85.50975606207655     
 GROUPROTATION> Rotating group CH2CH32 by     121.1306684292308     
Qu        294 E=      -63.1438184085 steps=  225 RMS= 0.31705E-04 Markov E=    -64.23122057     t=       40.8
 GROUPROTATION> Rotating group CH2CH31 by    -18.97485637522426     
 GROUPROTATION> Rotating group CH2CH32 by    -18.54420721211113     
Qu        295 E=      -63.1438184227 steps=  214 RMS= 0.17906E-04 Markov E=    -63.14381841     t=       40.9
 GROUPROTATION> Rotating group COO by    -4.263459908359685     
 GROUPROTATION> Rotating group NH2 by     98.76569363506169     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.6283406972719     
Qu        296 E=      -61.4382448305 steps=  245 RMS= 0.79105E-04 Markov E=    -63.14381842     t=       41.0
 GROUPROTATION> Rotating group COO by    -125.9610412987055     
 GROUPROTATION> Rotating group CH2CH31 by     149.5170388350548     
 GROUPROTATION> Rotating group CH2CH32 by     59.04275975634806     
 GROUPROTATION> Rotating group 2CH2CH3 by    -120.8449486099425     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.4252345962761     
Qu        297 E=      -54.3498931904 steps=  250 RMS= 0.89210E-04 Markov E=    -63.14381842     t=       41.2
 GROUPROTATION> Rotating group COO by    -168.7141427611684     
 GROUPROTATION> Rotating group NH2 by     97.26355267156357     
 GROUPROTATION> Rotating group CH2CH31 by    -96.24171955648691     
Qu        298 E=      -61.9911844876 steps=  229 RMS= 0.96349E-04 Markov E=    -63.14381842     t=       41.3
 GROUPROTATION> Rotating group NH2 by     47.49118000688057     
 GROUPROTATION> Rotating group CH2CH32 by     27.13662605699964     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.7932645745200     
Qu        299 E=      -60.2679427831 steps=  253 RMS= 0.53297E-04 Markov E=    -61.99118449     t=       41.4
 GROUPROTATION> Rotating group COO by     12.12140649559773     
 GROUPROTATION> Rotating group NH2 by     72.67793528712677     
Qu        300 E=      -59.5808090575 steps=  208 RMS= 0.52953E-04 Markov E=    -60.26794278     t=       41.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     98.18183261312249     
 GROUPROTATION> Rotating group AMIDE by     133.3680241063284     
 GROUPROTATION> Rotating group CH2CH31 by    -92.81280507988328     
 GROUPROTATION> Rotating group CH2CH32 by     17.89121508737090     
 GROUPROTATION> Rotating group 2CH2CH3 by     168.8301221975474     
Qu        301 E=      -57.2935061985 steps=  300 RMS= 0.65617E-04 Markov E=    -59.58080906     t=       41.8
 GROUPROTATION> Rotating group COO by     159.9503584871368     
 GROUPROTATION> Rotating group AMIDE by     74.87261556642856     
Qu        302 E=      -59.5808081667 steps=  286 RMS= 0.60849E-04 Markov E=    -59.58080906     t=       41.9
 GROUPROTATION> Rotating group CH2CH31 by    -75.39663827928828     
Qu        303 E=      -57.2563027419 steps=  227 RMS= 0.64592E-04 Markov E=    -59.58080817     t=       42.0
 GROUPROTATION> Rotating group NH2 by     111.2980659310028     
 GROUPROTATION> Rotating group CH2CH31 by     168.6056562585624     
 GROUPROTATION> Rotating group CH2CH32 by    -67.64344875903336     
 GROUPROTATION> Rotating group 2CH2CH3 by     106.6941193046466     
Qu        304 E=      -64.2312206942 steps=  241 RMS= 0.64730E-04 Markov E=    -59.58080817     t=       42.2
 GROUPROTATION> Rotating group CH2CH31 by     134.6012179101513     
 GROUPROTATION> Rotating group 2CH2CH3 by    -128.5732007435490     
 GROUPROTATION> Rotating group O2CH2CH3 by    -155.3145764474129     
Qu        305 E=      -56.3164933607 steps=  255 RMS= 0.53296E-04 Markov E=    -64.23122069     t=       42.3
 GROUPROTATION> Rotating group COO by     108.6354272206929     
 GROUPROTATION> Rotating group NH2 by     98.27679095205004     
 GROUPROTATION> Rotating group AMIDE by     26.80852773890038     
 GROUPROTATION> Rotating group CH2CH32 by    -33.29000659665517     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.7592986634253     
Qu        306 E=      -61.2238430687 steps=  281 RMS= 0.58516E-04 Markov E=    -64.23122069     t=       42.5
 GROUPROTATION> Rotating group COO by     113.6411838542351     
 GROUPROTATION> Rotating group NH2 by     157.7670712867881     
 GROUPROTATION> Rotating group AMIDE by     50.01148677522251     
 GROUPROTATION> Rotating group 2CH2CH3 by     47.33774426747505     
Qu        307 E=      -63.7701916758 steps=  253 RMS= 0.86957E-04 Markov E=    -64.23122069     t=       42.6
 GROUPROTATION> Rotating group COO by    -83.32919205790593     
Qu        308 E=      -63.7701917370 steps=  235 RMS= 0.87483E-04 Markov E=    -63.77019168     t=       42.8
 GROUPROTATION> Rotating group CH2CH31 by    -7.718167711209922     
 GROUPROTATION> Rotating group CH2CH32 by     60.76486171331950     
 GROUPROTATION> Rotating group O2CH2CH3 by    -41.42733267828861     
Qu        309 E=      -63.7701918403 steps=  243 RMS= 0.47007E-04 Markov E=    -63.77019174     t=       42.9
 GROUPROTATION> Rotating group COO by     159.3396066399164     
 GROUPROTATION> Rotating group NH2 by    -151.4299212251842     
 GROUPROTATION> Rotating group O2CH2CH3 by    -110.9297624898572     
Qu        310 E=      -61.6336620338 steps=  285 RMS= 0.48525E-04 Markov E=    -63.77019184     t=       43.0
 GROUPROTATION> Rotating group COO by     141.1370677141846     
 GROUPROTATION> Rotating group NH2 by     86.66825322941688     
 GROUPROTATION> Rotating group CH2CH32 by    -141.8966035572217     
Qu        311 E=      -59.9026266307 steps=  249 RMS= 0.39811E-04 Markov E=    -63.77019184     t=       43.2
 GROUPROTATION> Rotating group NH2 by     176.6115856610912     
 GROUPROTATION> Rotating group AMIDE by    -168.4508075772869     
 GROUPROTATION> Rotating group CH2CH31 by     112.7797875596998     
 GROUPROTATION> Rotating group O2CH2CH3 by    -172.2265314776987     
Qu        312 E=      -55.7448553900 steps=  229 RMS= 0.70801E-04 Markov E=    -63.77019184     t=       43.3
 GROUPROTATION> Rotating group COO by    -83.41025239383767     
 GROUPROTATION> Rotating group NH2 by     162.4722066888391     
 GROUPROTATION> Rotating group CH2CH31 by    -61.57311479935913     
 GROUPROTATION> Rotating group CH2CH32 by    -107.5094199718264     
Qu        313 E=      -59.9026271785 steps=  233 RMS= 0.43367E-04 Markov E=    -63.77019184     t=       43.4
 GROUPROTATION> Rotating group COO by     132.3787400787756     
 GROUPROTATION> Rotating group CH2CH31 by     131.1303804592385     
 GROUPROTATION> Rotating group O2CH2CH3 by     148.1135875519502     
Qu        314 E=      -60.7409317736 steps=  245 RMS= 0.53362E-04 Markov E=    -63.77019184     t=       43.6
 GROUPROTATION> Rotating group COO by     156.7152943857737     
 GROUPROTATION> Rotating group NH2 by     46.59746238031831     
 GROUPROTATION> Rotating group CH2CH32 by     128.6705040213255     
 GROUPROTATION> Rotating group 2CH2CH3 by    -43.69614189930024     
 GROUPROTATION> Rotating group O2CH2CH3 by    -39.61111833613278     
Qu        315 E=      -62.7234699747 steps=  274 RMS= 0.59817E-04 Markov E=    -63.77019184     t=       43.7
 GROUPROTATION> Rotating group NH2 by     55.68113014511743     
 GROUPROTATION> Rotating group AMIDE by    -82.49206030036699     
 GROUPROTATION> Rotating group 2CH2CH3 by    -144.9477430017601     
 GROUPROTATION> Rotating group O2CH2CH3 by     95.67545685416383     
Qu        316 E=      -58.6633194715 steps=  336 RMS= 0.50089E-04 Markov E=    -62.72346997     t=       43.9
 GROUPROTATION> Rotating group COO by     101.7362691733166     
Qu        317 E=      -62.7234703582 steps=  233 RMS= 0.81123E-05 Markov E=    -62.72346997     t=       44.1
 GROUPROTATION> Rotating group COO by     115.9648447016800     
 GROUPROTATION> Rotating group NH2 by    -168.4351351099155     
 GROUPROTATION> Rotating group AMIDE by    -110.9380723694034     
 GROUPROTATION> Rotating group 2CH2CH3 by     8.928549215467401     
 GROUPROTATION> Rotating group O2CH2CH3 by     103.4458530505540     
Qu        318 E=      -59.0958296276 steps=  301 RMS= 0.85552E-04 Markov E=    -62.72347036     t=       44.2
 GROUPROTATION> Rotating group COO by     144.0921876818416     
 GROUPROTATION> Rotating group NH2 by     175.1004316927453     
 GROUPROTATION> Rotating group AMIDE by    -47.31765595028988     
 GROUPROTATION> Rotating group CH2CH32 by    0.2279964773448473     
Qu        319 E=      -63.1438184226 steps=  240 RMS= 0.31984E-04 Markov E=    -62.72347036     t=       44.4
 GROUPROTATION> Rotating group COO by    -90.38425186271563     
 GROUPROTATION> Rotating group CH2CH32 by    -36.67198346042841     
 GROUPROTATION> Rotating group 2CH2CH3 by    -143.0509836520322     
Qu        320 E=      -59.0136720296 steps=  236 RMS= 0.84622E-04 Markov E=    -63.14381842     t=       44.5
Qu        321 E=      -63.1438184226 steps=    0 RMS= 0.31984E-04 Markov E=    -63.14381842     t=       44.5
 GROUPROTATION> Rotating group NH2 by     123.4011192385387     
 GROUPROTATION> Rotating group AMIDE by     148.2243975122050     
 GROUPROTATION> Rotating group CH2CH31 by    -90.05058685726880     
 GROUPROTATION> Rotating group 2CH2CH3 by    -146.8932245607656     
Qu        322 E=      -58.1945808778 steps=  264 RMS= 0.93530E-04 Markov E=    -63.14381842     t=       44.7
 GROUPROTATION> Rotating group 2CH2CH3 by     25.54385521145768     
Qu        323 E=      -63.1438183300 steps=  212 RMS= 0.64303E-04 Markov E=    -63.14381842     t=       44.8
 GROUPROTATION> Rotating group COO by     63.73514664180733     
 GROUPROTATION> Rotating group AMIDE by     178.5341169139116     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.4828544524253     
 GROUPROTATION> Rotating group O2CH2CH3 by     85.60405003449780     
Qu        324 E=      -56.4916254072 steps=  247 RMS= 0.96601E-04 Markov E=    -63.14381833     t=       44.9
 GROUPROTATION> Rotating group NH2 by     24.29907428527417     
Qu        325 E=      -63.1438180021 steps=  207 RMS= 0.72778E-04 Markov E=    -63.14381833     t=       45.0
 GROUPROTATION> Rotating group NH2 by     153.8575568546232     
 GROUPROTATION> Rotating group AMIDE by     150.0109081187392     
 GROUPROTATION> Rotating group O2CH2CH3 by     111.4612501355756     
Qu        326 E=      -59.2154240664 steps=  268 RMS= 0.76507E-04 Markov E=    -63.14381800     t=       45.2
 GROUPROTATION> Rotating group CH2CH32 by    -54.83856958515155     
 GROUPROTATION> Rotating group O2CH2CH3 by     111.3021888535553     
Qu        327 E=      -61.7474409926 steps=  254 RMS= 0.42417E-04 Markov E=    -63.14381800     t=       45.3
 GROUPROTATION> Rotating group COO by     142.1451970129822     
 GROUPROTATION> Rotating group NH2 by    -122.9319542161712     
 GROUPROTATION> Rotating group CH2CH31 by     78.90595532058718     
 GROUPROTATION> Rotating group O2CH2CH3 by    -46.78648593826782     
Qu        328 E=      -59.2072036449 steps=  271 RMS= 0.80859E-04 Markov E=    -61.74744099     t=       45.5
 GROUPROTATION> Rotating group O2CH2CH3 by     63.38583035398499     
Qu        329 E=      -61.7219571841 steps=  229 RMS= 0.22932E-04 Markov E=    -61.74744099     t=       45.6
 GROUPROTATION> Rotating group COO by    -147.5274539661654     
 GROUPROTATION> Rotating group NH2 by     98.21251562215809     
Qu        330 E=      -61.2899913483 steps=  197 RMS= 0.92663E-04 Markov E=    -61.72195718     t=       45.7
 GROUPROTATION> Rotating group CH2CH32 by    -12.46507523320555     
 GROUPROTATION> Rotating group 2CH2CH3 by     31.73550491276243     
 GROUPROTATION> Rotating group O2CH2CH3 by     148.8379995810255     
Qu        331 E=      -59.4384247999 steps=  221 RMS= 0.70406E-04 Markov E=    -61.28999135     t=       45.8
 GROUPROTATION> Rotating group COO by    -88.71831014710712     
 GROUPROTATION> Rotating group CH2CH31 by    -1.136046961080952     
Qu        332 E=      -61.2899914465 steps=  248 RMS= 0.64714E-04 Markov E=    -61.28999135     t=       46.0
 GROUPROTATION> Rotating group COO by    -12.03616548579134     
 GROUPROTATION> Rotating group AMIDE by     25.10624334166822     
 GROUPROTATION> Rotating group CH2CH32 by    -104.2468974278620     
Qu        333 E=      -60.0598091052 steps=  227 RMS= 0.43256E-04 Markov E=    -61.28999145     t=       46.1
 GROUPROTATION> Rotating group COO by    -146.3256739682128     
 GROUPROTATION> Rotating group CH2CH31 by    -131.5397089693346     
Qu        334 E=      -61.8378467154 steps=  222 RMS= 0.71971E-04 Markov E=    -61.28999145     t=       46.2
 GROUPROTATION> Rotating group COO by    -28.20262143780710     
 GROUPROTATION> Rotating group NH2 by     139.2142543780569     
 GROUPROTATION> Rotating group AMIDE by     68.96261443931957     
 GROUPROTATION> Rotating group CH2CH31 by    -105.1655207354481     
Qu        335 E=      -58.6425398704 steps=  268 RMS= 0.96418E-04 Markov E=    -61.83784672     t=       46.4
 GROUPROTATION> Rotating group COO by    -163.4887452956041     
 GROUPROTATION> Rotating group NH2 by     132.7919941622303     
 GROUPROTATION> Rotating group CH2CH31 by     167.1706260193953     
 GROUPROTATION> Rotating group CH2CH32 by    -86.00803820745064     
Qu        336 E=      -59.4104995484 steps=  236 RMS= 0.18442E-04 Markov E=    -61.83784672     t=       46.5
 GROUPROTATION> Rotating group AMIDE by    -22.60556691305463     
 GROUPROTATION> Rotating group 2CH2CH3 by     83.76934041594626     
Qu        337 E=      -60.2679427829 steps=  265 RMS= 0.48077E-04 Markov E=    -61.83784672     t=       46.7
 GROUPROTATION> Rotating group COO by    -92.11571779649499     
 GROUPROTATION> Rotating group 2CH2CH3 by     73.87174446667939     
Qu        338 E=      -60.5206914612 steps=  267 RMS= 0.98028E-04 Markov E=    -60.26794278     t=       46.8
 GROUPROTATION> Rotating group COO by    -116.4638948630583     
 GROUPROTATION> Rotating group NH2 by    -166.0323641156353     
 GROUPROTATION> Rotating group CH2CH32 by    -62.25028969837871     
Qu        339 E=      -61.9716890851 steps=  281 RMS= 0.94186E-04 Markov E=    -60.52069146     t=       47.0
 GROUPROTATION> Rotating group NH2 by    -165.1824775997158     
 GROUPROTATION> Rotating group CH2CH31 by    -162.3371402001925     
 GROUPROTATION> Rotating group CH2CH32 by     139.5537044493183     
Qu        340 E=      -62.0126172480 steps=  265 RMS= 0.64114E-04 Markov E=    -61.97168909     t=       47.1
 GROUPROTATION> Rotating group COO by    -123.7805658646049     
Qu        341 E=      -62.0126163116 steps=  196 RMS= 0.81985E-04 Markov E=    -62.01261725     t=       47.2
 GROUPROTATION> Rotating group COO by     145.9397765515390     
 GROUPROTATION> Rotating group NH2 by     123.3854709822557     
 GROUPROTATION> Rotating group AMIDE by    -122.0397523976570     
 GROUPROTATION> Rotating group 2CH2CH3 by     144.8735227982471     
Qu        342 E=      -59.0958301815 steps=  246 RMS= 0.53331E-04 Markov E=    -62.01261631     t=       47.4
 GROUPROTATION> Rotating group COO by     11.63020869320017     
 GROUPROTATION> Rotating group O2CH2CH3 by     75.40631069703593     
Qu        343 E=      -62.0126166371 steps=  325 RMS= 0.52521E-04 Markov E=    -62.01261631     t=       47.6
 GROUPROTATION> Rotating group CH2CH32 by    -175.3554835336322     
Qu        344 E=      -63.0699752176 steps=  333 RMS= 0.93464E-04 Markov E=    -62.01261664     t=       47.8
 GROUPROTATION> Rotating group COO by    -3.907733627722327     
 GROUPROTATION> Rotating group NH2 by    -48.99877111878704     
 GROUPROTATION> Rotating group AMIDE by    -9.366593894611537     
 GROUPROTATION> Rotating group O2CH2CH3 by     145.5479594332155     
Qu        345 E=      -60.6039558766 steps=  294 RMS= 0.52673E-04 Markov E=    -63.06997522     t=       47.9
 GROUPROTATION> Rotating group NH2 by     168.0740486292074     
 GROUPROTATION> Rotating group CH2CH31 by    -7.971667585065470     
 GROUPROTATION> Rotating group CH2CH32 by     31.39729499525367     
Qu        346 E=      -64.2312206947 steps=  228 RMS= 0.50692E-04 Markov E=    -63.06997522     t=       48.1
 GROUPROTATION> Rotating group COO by     38.94988249600400     
 GROUPROTATION> Rotating group NH2 by    -9.049330471823076     
 GROUPROTATION> Rotating group 2CH2CH3 by     61.14212761155999     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.3128418161343     
Qu        347 E=      -61.6336620334 steps=  309 RMS= 0.65139E-04 Markov E=    -64.23122069     t=       48.2
 GROUPROTATION> Rotating group NH2 by     132.5744617316829     
 GROUPROTATION> Rotating group AMIDE by    -51.11310533847107     
 GROUPROTATION> Rotating group CH2CH31 by     164.1557839240833     
Qu        348 E=      -63.0028008786 steps=  259 RMS= 0.41960E-04 Markov E=    -64.23122069     t=       48.4
 GROUPROTATION> Rotating group COO by     8.311364238418877     
 GROUPROTATION> Rotating group NH2 by    -94.84398601491803     
 GROUPROTATION> Rotating group CH2CH31 by     30.89441343452884     
 GROUPROTATION> Rotating group CH2CH32 by    -13.54358340522101     
Qu        349 E=      -63.0699751713 steps=  224 RMS= 0.62793E-04 Markov E=    -64.23122069     t=       48.5
 GROUPROTATION> Rotating group AMIDE by     156.9894619612230     
Qu        350 E=      -61.6490001801 steps=  223 RMS= 0.95206E-04 Markov E=    -64.23122069     t=       48.6
Acceptance ratio for previous     50 steps=  0.4800  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     130.0022357123824     
 GROUPROTATION> Rotating group NH2 by     174.6674059084302     
 GROUPROTATION> Rotating group AMIDE by    -15.90109148403164     
 GROUPROTATION> Rotating group 2CH2CH3 by    -16.49798607706792     
Qu        351 E=      -63.7701917774 steps=  238 RMS= 0.81411E-04 Markov E=    -64.23122069     t=       48.8
 GROUPROTATION> Rotating group COO by    -137.5641239530466     
 GROUPROTATION> Rotating group CH2CH31 by    -159.1656009974409     
 GROUPROTATION> Rotating group CH2CH32 by     93.94586745473862     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.3558102972710     
Qu        352 E=      -58.7022188560 steps=  258 RMS= 0.79844E-04 Markov E=    -63.77019178     t=       48.9
 GROUPROTATION> Rotating group COO by    -99.12375907675288     
 GROUPROTATION> Rotating group NH2 by     158.2564502380271     
 GROUPROTATION> Rotating group CH2CH31 by    -135.0109423910118     
 GROUPROTATION> Rotating group CH2CH32 by    -125.0074305053076     
Qu        353 E=      -61.6564509290 steps=  234 RMS= 0.86212E-04 Markov E=    -63.77019178     t=       49.0
 GROUPROTATION> Rotating group COO by     117.5110125217500     
 GROUPROTATION> Rotating group NH2 by    -112.8640756945480     
 GROUPROTATION> Rotating group CH2CH31 by     121.3171611659896     
Qu        354 E=      -60.5567185231 steps=  280 RMS= 0.46077E-04 Markov E=    -61.65645093     t=       49.2
 GROUPROTATION> Rotating group NH2 by    -114.8058155204142     
 GROUPROTATION> Rotating group 2CH2CH3 by     1.183957444762349     
Qu        355 E=      -62.3247268020 steps=  188 RMS= 0.59970E-04 Markov E=    -61.65645093     t=       49.3
 GROUPROTATION> Rotating group COO by    -25.19586757300958     
 GROUPROTATION> Rotating group NH2 by    -59.68792994972368     
 GROUPROTATION> Rotating group CH2CH31 by     111.9957313096158     
Qu        356 E=      -60.8623276998 steps=  286 RMS= 0.30571E-04 Markov E=    -62.32472680     t=       49.5
 GROUPROTATION> Rotating group COO by     38.37678701126553     
 GROUPROTATION> Rotating group AMIDE by    -113.2354824771874     
 GROUPROTATION> Rotating group CH2CH32 by    -75.08493384268954     
 GROUPROTATION> Rotating group 2CH2CH3 by    -71.99066054695865     
 GROUPROTATION> Rotating group O2CH2CH3 by     16.70395265528121     
Qu        357 E=      -58.9643431500 steps=  262 RMS= 0.33500E-04 Markov E=    -62.32472680     t=       49.6
 GROUPROTATION> Rotating group AMIDE by     61.41186546575898     
 GROUPROTATION> Rotating group CH2CH32 by     32.22049795054924     
 GROUPROTATION> Rotating group 2CH2CH3 by    -148.2547987890709     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.55928077481459     
Qu        358 E=      -55.7078837340 steps=  325 RMS= 0.83057E-04 Markov E=    -58.96434315     t=       49.8
 GROUPROTATION> Rotating group COO by    -72.20741373793197     
 GROUPROTATION> Rotating group AMIDE by    -12.23191457025562     
 GROUPROTATION> Rotating group CH2CH31 by     3.129781682930259     
 GROUPROTATION> Rotating group CH2CH32 by     175.9922255720441     
 GROUPROTATION> Rotating group 2CH2CH3 by    -70.16979900504387     
Qu        359 E=      -58.1945808720 steps=  235 RMS= 0.90519E-04 Markov E=    -58.96434315     t=       49.9
 GROUPROTATION> Rotating group NH2 by     57.81258664045429     
 GROUPROTATION> Rotating group AMIDE by    -152.3226774312623     
Qu        360 E=      -61.1002000196 steps=  229 RMS= 0.31451E-04 Markov E=    -58.96434315     t=       50.1
 GROUPROTATION> Rotating group COO by     153.2260744656629     
 GROUPROTATION> Rotating group CH2CH31 by     109.1059358522895     
 GROUPROTATION> Rotating group O2CH2CH3 by    -65.82998289600116     
Qu        361 E=      -58.4807823084 steps=  258 RMS= 0.47809E-04 Markov E=    -61.10020002     t=       50.2
Qu        362 E=      -61.1002000196 steps=    0 RMS= 0.31451E-04 Markov E=    -61.10020002     t=       50.2
 GROUPROTATION> Rotating group COO by     99.92760697830414     
 GROUPROTATION> Rotating group CH2CH31 by    -39.55490134410672     
 GROUPROTATION> Rotating group CH2CH32 by     146.3545587498319     
 GROUPROTATION> Rotating group 2CH2CH3 by    -111.0868110110505     
Qu        363 E=      -60.0752338254 steps=  308 RMS= 0.52339E-04 Markov E=    -61.10020002     t=       50.4
 GROUPROTATION> Rotating group COO by    -105.1154822488888     
 GROUPROTATION> Rotating group CH2CH32 by     98.75366298669645     
 GROUPROTATION> Rotating group O2CH2CH3 by     110.9047611452952     
Qu        364 E=      -55.3728749240 steps=  249 RMS= 0.94458E-04 Markov E=    -60.07523383     t=       50.5
 GROUPROTATION> Rotating group COO by     66.95736396677812     
 GROUPROTATION> Rotating group NH2 by    -22.00287675683938     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.4063709648476     
Qu        365 E=      -61.2107973548 steps=  284 RMS= 0.83717E-04 Markov E=    -60.07523383     t=       50.7
 GROUPROTATION> Rotating group NH2 by     105.0556427721418     
 GROUPROTATION> Rotating group O2CH2CH3 by    -82.53202149507661     
Qu        366 E=      -62.3109246510 steps=  260 RMS= 0.56191E-04 Markov E=    -61.21079735     t=       50.8
 GROUPROTATION> Rotating group COO by    -54.04636241742921     
Qu        367 E=      -62.3109244547 steps=  207 RMS= 0.51435E-04 Markov E=    -62.31092465     t=       50.9
 GROUPROTATION> Rotating group NH2 by    -164.5674281818148     
Qu        368 E=      -63.0028008418 steps=  216 RMS= 0.82718E-04 Markov E=    -62.31092445     t=       51.1
 GROUPROTATION> Rotating group COO by     73.29879635338813     
 GROUPROTATION> Rotating group NH2 by    -32.25217183816819     
 GROUPROTATION> Rotating group CH2CH32 by     137.9651118355377     
Qu        369 E=      -60.6082145165 steps=  248 RMS= 0.73597E-04 Markov E=    -63.00280084     t=       51.2
 GROUPROTATION> Rotating group COO by    -158.4544146963011     
 GROUPROTATION> Rotating group AMIDE by    -17.18482806402545     
 GROUPROTATION> Rotating group CH2CH32 by     40.61176051222625     
 GROUPROTATION> Rotating group 2CH2CH3 by    -163.2942560680622     
Qu        370 E=      -60.0752331970 steps=  309 RMS= 0.94409E-04 Markov E=    -63.00280084     t=       51.4
 GROUPROTATION> Rotating group COO by     31.57911240901031     
 GROUPROTATION> Rotating group NH2 by     32.69540246706883     
 GROUPROTATION> Rotating group CH2CH31 by     46.59611914948602     
 GROUPROTATION> Rotating group CH2CH32 by     45.29613369133882     
 GROUPROTATION> Rotating group 2CH2CH3 by    -113.8417060379498     
Qu        371 E=      -60.1873814931 steps=  229 RMS= 0.58546E-04 Markov E=    -63.00280084     t=       51.5
 GROUPROTATION> Rotating group NH2 by     26.34039538143741     
 GROUPROTATION> Rotating group AMIDE by    -142.3805680223049     
 GROUPROTATION> Rotating group CH2CH32 by     91.22405177548504     
Qu        372 E=      -58.2378214236 steps=  224 RMS= 0.51242E-04 Markov E=    -63.00280084     t=       51.6
 GROUPROTATION> Rotating group AMIDE by    -165.1960352236343     
 GROUPROTATION> Rotating group CH2CH32 by     19.26789104537657     
 GROUPROTATION> Rotating group 2CH2CH3 by    -49.12178969731097     
Qu        373 E=      -60.8842948983 steps=  276 RMS= 0.55902E-04 Markov E=    -63.00280084     t=       51.8
 GROUPROTATION> Rotating group NH2 by    -109.9783839790089     
 GROUPROTATION> Rotating group AMIDE by    -24.59807001047629     
 GROUPROTATION> Rotating group CH2CH32 by     41.74434072527449     
Qu        374 E=      -60.7794916327 steps=  227 RMS= 0.99075E-04 Markov E=    -60.88429490     t=       51.9
 GROUPROTATION> Rotating group COO by    -135.1604873366185     
 GROUPROTATION> Rotating group CH2CH31 by     113.1067111612688     
 GROUPROTATION> Rotating group CH2CH32 by    -84.45309353580481     
 GROUPROTATION> Rotating group 2CH2CH3 by    -28.05705665910768     
Qu        375 E=      -59.9411307978 steps=  296 RMS= 0.78995E-04 Markov E=    -60.77949163     t=       52.1
Qu        376 E=      -59.9411307978 steps=    0 RMS= 0.78995E-04 Markov E=    -59.94113080     t=       52.1
 GROUPROTATION> Rotating group COO by     118.0954976407949     
 GROUPROTATION> Rotating group AMIDE by     171.7583757068531     
 GROUPROTATION> Rotating group CH2CH31 by    -110.6509208592985     
 GROUPROTATION> Rotating group CH2CH32 by    -17.45265674276963     
Qu        377 E=      -62.7610914331 steps=  256 RMS= 0.59317E-04 Markov E=    -59.94113080     t=       52.2
Qu        378 E=      -62.7610914331 steps=    0 RMS= 0.59317E-04 Markov E=    -62.76109143     t=       52.2
 GROUPROTATION> Rotating group COO by     115.6413076671464     
 GROUPROTATION> Rotating group NH2 by    -28.26222462304156     
 GROUPROTATION> Rotating group AMIDE by    -139.8842796682153     
Qu        379 E=      -60.1273209205 steps=  219 RMS= 0.70460E-04 Markov E=    -62.76109143     t=       52.4
 GROUPROTATION> Rotating group COO by     141.4286646636087     
 GROUPROTATION> Rotating group CH2CH32 by     157.4407367520229     
 GROUPROTATION> Rotating group 2CH2CH3 by     65.13646987441284     
Qu        380 E=      -60.7296728843 steps=  344 RMS= 0.88039E-04 Markov E=    -62.76109143     t=       52.6
 GROUPROTATION> Rotating group COO by    -21.99294199163197     
Qu        381 E=      -62.7610911991 steps=  202 RMS= 0.41429E-04 Markov E=    -62.76109143     t=       52.7
Qu        382 E=      -62.7610911991 steps=    0 RMS= 0.41429E-04 Markov E=    -62.76109120     t=       52.7
 GROUPROTATION> Rotating group COO by     94.82661255595552     
 GROUPROTATION> Rotating group NH2 by    -86.26928400608675     
 GROUPROTATION> Rotating group CH2CH31 by     16.40345261968120     
Qu        383 E=      -61.6897089726 steps=  284 RMS= 0.75790E-04 Markov E=    -62.76109120     t=       52.8
 GROUPROTATION> Rotating group NH2 by     77.29715089301979     
 GROUPROTATION> Rotating group AMIDE by     111.9860453809658     
 GROUPROTATION> Rotating group CH2CH32 by    -169.3492771909393     
 GROUPROTATION> Rotating group O2CH2CH3 by     177.5978875646345     
Qu        384 E=      -57.0957198162 steps=  302 RMS= 0.53729E-04 Markov E=    -62.76109120     t=       53.0
 GROUPROTATION> Rotating group COO by     8.420793855054498     
 GROUPROTATION> Rotating group NH2 by    -164.7272477277497     
 GROUPROTATION> Rotating group AMIDE by     111.8443836412406     
 GROUPROTATION> Rotating group CH2CH31 by     10.19690628417320     
 GROUPROTATION> Rotating group O2CH2CH3 by     166.1098156331110     
Qu        385 E=      -55.2450066885 steps=  233 RMS= 0.44441E-04 Markov E=    -62.76109120     t=       53.1
 GROUPROTATION> Rotating group AMIDE by     68.07404828006455     
Qu        386 E=      -62.7610914335 steps=  267 RMS= 0.18998E-04 Markov E=    -62.76109120     t=       53.3
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.3312645084175     
Qu        387 E=      -61.1115364369 steps=  230 RMS= 0.56059E-04 Markov E=    -62.76109143     t=       53.4
 GROUPROTATION> Rotating group COO by    -173.2401795878574     
 GROUPROTATION> Rotating group CH2CH31 by    -154.9061161056182     
 GROUPROTATION> Rotating group CH2CH32 by    -102.4206480434571     
Qu        388 E=      -60.9134311314 steps=  212 RMS= 0.89526E-04 Markov E=    -61.11153644     t=       53.5
 GROUPROTATION> Rotating group COO by     158.8069052125655     
 GROUPROTATION> Rotating group AMIDE by    -137.6394826466290     
 GROUPROTATION> Rotating group CH2CH32 by    -60.31572250596323     
 GROUPROTATION> Rotating group 2CH2CH3 by    -87.07540092300937     
 GROUPROTATION> Rotating group O2CH2CH3 by    -140.7334990370379     
Qu        389 E=      -60.5854699742 steps=  262 RMS= 0.58950E-04 Markov E=    -60.91343113     t=       53.7
 GROUPROTATION> Rotating group NH2 by    -48.14468589194321     
 GROUPROTATION> Rotating group AMIDE by    -169.5863221759967     
 GROUPROTATION> Rotating group O2CH2CH3 by     60.20408240370386     
Qu        390 E=      -63.1438189150 steps=  259 RMS= 0.45049E-04 Markov E=    -60.58546997     t=       53.8
 GROUPROTATION> Rotating group NH2 by    -167.9531336800809     
 GROUPROTATION> Rotating group O2CH2CH3 by     53.05726997034407     
Qu        391 E=      -62.0126172482 steps=  252 RMS= 0.49872E-04 Markov E=    -63.14381892     t=       54.0
 GROUPROTATION> Rotating group COO by     146.6969122831231     
 GROUPROTATION> Rotating group NH2 by    -44.35278621876817     
 GROUPROTATION> Rotating group CH2CH31 by     54.52649189101614     
 GROUPROTATION> Rotating group O2CH2CH3 by     145.2844430103054     
Qu        392 E=      -58.3623480158 steps=  239 RMS= 0.69139E-04 Markov E=    -63.14381892     t=       54.1
 GROUPROTATION> Rotating group COO by     146.1165493245981     
 GROUPROTATION> Rotating group AMIDE by     6.484490070792859     
 GROUPROTATION> Rotating group CH2CH32 by     138.8434021622576     
 GROUPROTATION> Rotating group 2CH2CH3 by     68.00527854426588     
Qu        393 E=      -61.0995695478 steps=  278 RMS= 0.61522E-04 Markov E=    -63.14381892     t=       54.3
 GROUPROTATION> Rotating group COO by    -47.87774749061619     
 GROUPROTATION> Rotating group NH2 by    -51.61027688961089     
 GROUPROTATION> Rotating group AMIDE by     27.77347412520951     
 GROUPROTATION> Rotating group CH2CH32 by    -108.2511469769129     
 GROUPROTATION> Rotating group 2CH2CH3 by    -126.5001649811195     
Qu        394 E=      -59.0529259783 steps=  233 RMS= 0.70267E-04 Markov E=    -63.14381892     t=       54.4
 GROUPROTATION> Rotating group NH2 by    -40.68935995660338     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.9986710711112     
Qu        395 E=      -61.7474415877 steps=  254 RMS= 0.62306E-04 Markov E=    -63.14381892     t=       54.5
 GROUPROTATION> Rotating group COO by     102.5633600121979     
 GROUPROTATION> Rotating group NH2 by    -55.35755149600061     
 GROUPROTATION> Rotating group AMIDE by    -112.7904363800920     
 GROUPROTATION> Rotating group CH2CH32 by     151.2486024233323     
 GROUPROTATION> Rotating group 2CH2CH3 by    -126.0637329344983     
Qu        396 E=      -49.8642639525 steps=  232 RMS= 0.53498E-04 Markov E=    -63.14381892     t=       54.7
 GROUPROTATION> Rotating group NH2 by     136.8138538464052     
 GROUPROTATION> Rotating group AMIDE by     47.24820225041412     
 GROUPROTATION> Rotating group CH2CH31 by    -160.4925792570735     
 GROUPROTATION> Rotating group 2CH2CH3 by     125.0252760297565     
Qu        397 E=      -62.1701820969 steps=  260 RMS= 0.47375E-04 Markov E=    -63.14381892     t=       54.8
 GROUPROTATION> Rotating group NH2 by     114.4561573964822     
 GROUPROTATION> Rotating group AMIDE by     109.4265542088142     
 GROUPROTATION> Rotating group CH2CH31 by    -9.894899488484725     
 GROUPROTATION> Rotating group O2CH2CH3 by    -169.0225964796389     
Qu        398 E=      -55.4414338075 steps=  272 RMS= 0.75087E-04 Markov E=    -62.17018210     t=       55.0
 GROUPROTATION> Rotating group AMIDE by    -158.8003047172679     
 GROUPROTATION> Rotating group O2CH2CH3 by     156.4614626491812     
Qu        399 E=      -58.0660950374 steps=  220 RMS= 0.69691E-04 Markov E=    -62.17018210     t=       55.1
 GROUPROTATION> Rotating group NH2 by     117.2868752123474     
 GROUPROTATION> Rotating group CH2CH31 by     57.62493534222228     
Qu        400 E=      -61.5886227186 steps=  235 RMS= 0.68776E-04 Markov E=    -62.17018210     t=       55.2
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -56.38564718363445     
 GROUPROTATION> Rotating group NH2 by    -66.43493418230787     
 GROUPROTATION> Rotating group CH2CH32 by    -138.1133705430871     
Qu        401 E=      -61.5750240366 steps=  223 RMS= 0.75537E-04 Markov E=    -61.58862272     t=       55.4
 GROUPROTATION> Rotating group COO by    -19.65682562510212     
 GROUPROTATION> Rotating group NH2 by     28.08212389270629     
 GROUPROTATION> Rotating group CH2CH32 by    -87.30182748396328     
 GROUPROTATION> Rotating group 2CH2CH3 by     31.88721794130551     
Qu        402 E=      -62.7509765249 steps=  241 RMS= 0.85201E-04 Markov E=    -61.57502404     t=       55.5
 GROUPROTATION> Rotating group NH2 by    -29.27169102923255     
 GROUPROTATION> Rotating group CH2CH31 by    -49.64219319640259     
 GROUPROTATION> Rotating group CH2CH32 by    -115.7207251492845     
Qu        403 E=      -59.8553310551 steps=  231 RMS= 0.94986E-04 Markov E=    -62.75097652     t=       55.6
 GROUPROTATION> Rotating group NH2 by    -117.8184415236032     
 GROUPROTATION> Rotating group AMIDE by    -58.01605401757223     
Qu        404 E=      -63.2946147249 steps=  243 RMS= 0.87697E-04 Markov E=    -62.75097652     t=       55.8
 GROUPROTATION> Rotating group NH2 by     175.6978294421445     
Qu        405 E=      -62.7509762803 steps=  222 RMS= 0.90993E-04 Markov E=    -63.29461472     t=       55.9
 GROUPROTATION> Rotating group COO by     3.427007723501587     
 GROUPROTATION> Rotating group NH2 by    -56.59976099532769     
 GROUPROTATION> Rotating group CH2CH31 by    -173.1004427893999     
 GROUPROTATION> Rotating group O2CH2CH3 by    -46.01975478632214     
Qu        406 E=      -59.8032593711 steps=  337 RMS= 0.54162E-04 Markov E=    -63.29461472     t=       56.1
 GROUPROTATION> Rotating group COO by     116.8119934846242     
 GROUPROTATION> Rotating group AMIDE by    -172.1938496353949     
 GROUPROTATION> Rotating group O2CH2CH3 by    -45.21448778952298     
Qu        407 E=      -60.5236307874 steps=  259 RMS= 0.58901E-04 Markov E=    -63.29461472     t=       56.2
 GROUPROTATION> Rotating group COO by     46.55618728102713     
 GROUPROTATION> Rotating group NH2 by     175.7954425436697     
 GROUPROTATION> Rotating group CH2CH31 by     51.38420578727020     
 GROUPROTATION> Rotating group CH2CH32 by     104.9550939723717     
Qu        408 E=      -61.5750240364 steps=  233 RMS= 0.63299E-04 Markov E=    -63.29461472     t=       56.4
 GROUPROTATION> Rotating group AMIDE by     97.06149890096340     
Qu        409 E=      -63.2946147260 steps=  254 RMS= 0.32654E-04 Markov E=    -63.29461472     t=       56.5
 GROUPROTATION> Rotating group COO by    -125.5956054412260     
 GROUPROTATION> Rotating group NH2 by     10.45151145914140     
 GROUPROTATION> Rotating group AMIDE by     133.1224131780569     
 GROUPROTATION> Rotating group CH2CH31 by    -154.2592713767936     
Qu        410 E=      -59.2869281150 steps=  252 RMS= 0.80576E-04 Markov E=    -63.29461473     t=       56.6
 GROUPROTATION> Rotating group AMIDE by     105.2947384051952     
 GROUPROTATION> Rotating group O2CH2CH3 by     159.2188859544905     
Qu        411 E=      -58.4288748393 steps=  259 RMS= 0.86207E-04 Markov E=    -63.29461473     t=       56.8
 GROUPROTATION> Rotating group COO by     128.9035678362445     
 GROUPROTATION> Rotating group NH2 by    -145.3295024795327     
 GROUPROTATION> Rotating group CH2CH32 by    -38.29012185267390     
 GROUPROTATION> Rotating group O2CH2CH3 by    -102.7678252579272     
Qu        412 E=      -61.6564509401 steps=  251 RMS= 0.81461E-04 Markov E=    -63.29461473     t=       56.9
 GROUPROTATION> Rotating group COO by     112.5025618193328     
 GROUPROTATION> Rotating group NH2 by     85.93180736773287     
 GROUPROTATION> Rotating group AMIDE by    -59.19965816942094     
 GROUPROTATION> Rotating group CH2CH32 by     11.73714930835056     
 GROUPROTATION> Rotating group O2CH2CH3 by    -42.56946459677240     
Qu        413 E=      -62.7509760406 steps=  292 RMS= 0.66676E-04 Markov E=    -63.29461473     t=       57.1
 GROUPROTATION> Rotating group COO by     173.8879729069666     
 GROUPROTATION> Rotating group CH2CH31 by    -129.9656795229583     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.8465520474761     
Qu        414 E=      -60.3105368090 steps=  246 RMS= 0.45738E-04 Markov E=    -62.75097604     t=       57.2
 GROUPROTATION> Rotating group NH2 by    -161.2940596248447     
 GROUPROTATION> Rotating group CH2CH31 by    -56.67466948087559     
Qu        415 E=      -61.1115364369 steps=  236 RMS= 0.39162E-04 Markov E=    -60.31053681     t=       57.4
 GROUPROTATION> Rotating group NH2 by     36.84566603956140     
 GROUPROTATION> Rotating group AMIDE by    -176.0153992232777     
 GROUPROTATION> Rotating group CH2CH31 by    -47.32850190708436     
Qu        416 E=      -57.6131010848 steps=  224 RMS= 0.83841E-04 Markov E=    -61.11153644     t=       57.5
 GROUPROTATION> Rotating group COO by     120.9708267826332     
 GROUPROTATION> Rotating group NH2 by     27.33214574182429     
 GROUPROTATION> Rotating group CH2CH32 by     18.93964734015421     
Qu        417 E=      -61.1115354496 steps=  216 RMS= 0.45801E-04 Markov E=    -61.11153644     t=       57.6
 GROUPROTATION> Rotating group NH2 by     136.5005802798061     
 GROUPROTATION> Rotating group CH2CH31 by    -117.8466809501701     
 GROUPROTATION> Rotating group CH2CH32 by    -57.21635261857519     
 GROUPROTATION> Rotating group 2CH2CH3 by     100.9122588589750     
Qu        418 E=      -56.7364470524 steps=  242 RMS= 0.77064E-04 Markov E=    -61.11153545     t=       57.8
 GROUPROTATION> Rotating group NH2 by    -114.9479238176953     
Qu        419 E=      -59.7559857512 steps=  199 RMS= 0.41815E-04 Markov E=    -61.11153545     t=       57.9
 GROUPROTATION> Rotating group COO by     23.34169654177993     
 GROUPROTATION> Rotating group NH2 by     135.9463623548492     
 GROUPROTATION> Rotating group AMIDE by     25.39030606887215     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.84495833457385     
Qu        420 E=      -60.3584274805 steps=  261 RMS= 0.66529E-04 Markov E=    -59.75598575     t=       58.0
Qu        421 E=      -60.3584274805 steps=    0 RMS= 0.66529E-04 Markov E=    -60.35842748     t=       58.0
 GROUPROTATION> Rotating group AMIDE by    -123.2753088081209     
Qu        422 E=      -56.2132978493 steps=  217 RMS= 0.88852E-04 Markov E=    -60.35842748     t=       58.1
 GROUPROTATION> Rotating group NH2 by     114.8950751567774     
 GROUPROTATION> Rotating group AMIDE by     17.10603350768550     
 GROUPROTATION> Rotating group CH2CH31 by    -66.80657180970475     
 GROUPROTATION> Rotating group CH2CH32 by    -12.47123822709805     
 GROUPROTATION> Rotating group O2CH2CH3 by    -3.116186688685261     
Qu        423 E=      -57.7879287469 steps=  233 RMS= 0.40327E-04 Markov E=    -60.35842748     t=       58.3
 GROUPROTATION> Rotating group NH2 by     28.38193086743609     
 GROUPROTATION> Rotating group CH2CH31 by    -59.61280421132135     
Qu        424 E=      -58.0797459360 steps=  232 RMS= 0.83020E-04 Markov E=    -60.35842748     t=       58.4
 GROUPROTATION> Rotating group NH2 by     25.49909420429519     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.30585701553822     
Qu        425 E=      -62.7610909560 steps=  276 RMS= 0.46838E-04 Markov E=    -60.35842748     t=       58.5
 GROUPROTATION> Rotating group NH2 by     108.4905788668068     
 GROUPROTATION> Rotating group CH2CH31 by    -131.1235424445006     
 GROUPROTATION> Rotating group 2CH2CH3 by     115.8095150188766     
 GROUPROTATION> Rotating group O2CH2CH3 by    -75.89449789849347     
Qu        426 E=      -60.6642528635 steps=  322 RMS= 0.52716E-04 Markov E=    -62.76109096     t=       58.7
 GROUPROTATION> Rotating group COO by    -10.11462596116026     
 GROUPROTATION> Rotating group NH2 by     135.8420849201068     
 GROUPROTATION> Rotating group CH2CH31 by    -45.16506049512643     
 GROUPROTATION> Rotating group 2CH2CH3 by    -175.9318138196483     
Qu        427 E=      -58.5508017997 steps=  305 RMS= 0.72267E-04 Markov E=    -62.76109096     t=       58.9
 GROUPROTATION> Rotating group AMIDE by    -161.4270575867848     
 GROUPROTATION> Rotating group CH2CH31 by     58.10725601598327     
Qu        428 E=      -58.8585239521 steps=  244 RMS= 0.56404E-04 Markov E=    -62.76109096     t=       59.0
 GROUPROTATION> Rotating group NH2 by     169.5132608555712     
 GROUPROTATION> Rotating group CH2CH31 by     49.18991215346335     
 GROUPROTATION> Rotating group 2CH2CH3 by    -52.26782230807560     
Qu        429 E=      -62.3814035102 steps=  299 RMS= 0.56792E-04 Markov E=    -62.76109096     t=       59.2
 GROUPROTATION> Rotating group COO by     87.39226359641104     
 GROUPROTATION> Rotating group NH2 by    -105.0313064084776     
Qu        430 E=      -61.6897089733 steps=  286 RMS= 0.55458E-04 Markov E=    -62.76109096     t=       59.4
 GROUPROTATION> Rotating group NH2 by    -15.84007545762656     
Qu        431 E=      -62.7610904960 steps=  202 RMS= 0.91201E-04 Markov E=    -62.76109096     t=       59.5
 GROUPROTATION> Rotating group COO by    -37.88685507903494     
 GROUPROTATION> Rotating group NH2 by    -4.013836133549488     
 GROUPROTATION> Rotating group CH2CH31 by     128.1245270338622     
Qu        432 E=      -62.6408158142 steps=  234 RMS= 0.51802E-04 Markov E=    -62.76109050     t=       59.6
 GROUPROTATION> Rotating group COO by    -17.78204631515642     
 GROUPROTATION> Rotating group NH2 by     93.40209723535031     
 GROUPROTATION> Rotating group AMIDE by     93.05802421981704     
 GROUPROTATION> Rotating group O2CH2CH3 by     46.85006214054029     
Qu        433 E=      -62.3814035109 steps=  257 RMS= 0.39628E-04 Markov E=    -62.76109050     t=       59.8
 GROUPROTATION> Rotating group COO by     130.1290730724458     
 GROUPROTATION> Rotating group AMIDE by     162.5462876781600     
 GROUPROTATION> Rotating group O2CH2CH3 by    -78.86833869899861     
Qu        434 E=      -60.2314910253 steps=  265 RMS= 0.91196E-04 Markov E=    -62.38140351     t=       59.9
 GROUPROTATION> Rotating group COO by    -27.35729756478625     
 GROUPROTATION> Rotating group NH2 by     49.60948981447912     
Qu        435 E=      -60.2314911062 steps=  221 RMS= 0.43060E-04 Markov E=    -60.23149103     t=       60.0
 GROUPROTATION> Rotating group COO by    -110.9272523700247     
 GROUPROTATION> Rotating group NH2 by     113.2523561863835     
 GROUPROTATION> Rotating group AMIDE by     42.33266564698955     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.8378837924426     
Qu        436 E=      -54.3622210699 steps=  218 RMS= 0.84941E-04 Markov E=    -60.23149111     t=       60.2
 GROUPROTATION> Rotating group AMIDE by    -60.17595747907593     
 GROUPROTATION> Rotating group CH2CH31 by    -58.18749307843238     
 GROUPROTATION> Rotating group CH2CH32 by     165.2511429896267     
Qu        437 E=      -60.8842948987 steps=  262 RMS= 0.22208E-04 Markov E=    -60.23149111     t=       60.3
 GROUPROTATION> Rotating group COO by     7.300524117160895     
 GROUPROTATION> Rotating group CH2CH31 by    -17.88732877794230     
 GROUPROTATION> Rotating group O2CH2CH3 by    -152.1226101195110     
Qu        438 E=      -57.0957198154 steps=  274 RMS= 0.79021E-04 Markov E=    -60.88429490     t=       60.5
 GROUPROTATION> Rotating group NH2 by    -177.5592038570061     
Qu        439 E=      -60.7794916094 steps=  221 RMS= 0.71765E-04 Markov E=    -60.88429490     t=       60.6
 GROUPROTATION> Rotating group COO by     90.18625461723603     
 GROUPROTATION> Rotating group NH2 by     168.9961039804722     
 GROUPROTATION> Rotating group 2CH2CH3 by     38.24973391134963     
 GROUPROTATION> Rotating group O2CH2CH3 by     133.7846614088093     
Qu        440 E=      -59.2004710984 steps=  285 RMS= 0.44642E-04 Markov E=    -60.77949161     t=       60.8
 GROUPROTATION> Rotating group COO by     75.80318307399033     
 GROUPROTATION> Rotating group NH2 by     79.41467108572034     
 GROUPROTATION> Rotating group CH2CH32 by     15.00661874271277     
Qu        441 E=      -60.8842948288 steps=  224 RMS= 0.83989E-04 Markov E=    -60.77949161     t=       60.9
 GROUPROTATION> Rotating group COO by     61.94524530304362     
 GROUPROTATION> Rotating group CH2CH32 by     7.306053271403591     
Qu        442 E=      -60.8842948562 steps=  219 RMS= 0.65044E-04 Markov E=    -60.88429483     t=       61.0
 GROUPROTATION> Rotating group COO by    -101.4406411134533     
 GROUPROTATION> Rotating group NH2 by    -132.7406915531379     
 GROUPROTATION> Rotating group CH2CH31 by     141.7930566614855     
 GROUPROTATION> Rotating group CH2CH32 by    -145.9203004556109     
Qu        443 E=      -59.9411307995 steps=  237 RMS= 0.31160E-04 Markov E=    -60.88429486     t=       61.1
 GROUPROTATION> Rotating group NH2 by    -25.65245430390524     
Qu        444 E=      -59.9411307885 steps=  204 RMS= 0.89783E-04 Markov E=    -59.94113080     t=       61.3
 GROUPROTATION> Rotating group AMIDE by    -58.99844518109785     
Qu        445 E=      -59.9411307944 steps=  245 RMS= 0.35541E-04 Markov E=    -59.94113079     t=       61.4
 GROUPROTATION> Rotating group NH2 by    -41.22609346689100     
 GROUPROTATION> Rotating group 2CH2CH3 by    -110.7710380537543     
Qu        446 E=      -58.8585239502 steps=  253 RMS= 0.79963E-04 Markov E=    -59.94113079     t=       61.5
 GROUPROTATION> Rotating group COO by    -145.8356302890112     
 GROUPROTATION> Rotating group CH2CH32 by     173.7196762664356     
 GROUPROTATION> Rotating group 2CH2CH3 by    -28.57618838492833     
Qu        447 E=      -59.3922645093 steps=  272 RMS= 0.89819E-04 Markov E=    -58.85852395     t=       61.7
 GROUPROTATION> Rotating group COO by     164.8182287759051     
 GROUPROTATION> Rotating group CH2CH31 by     46.95238286152240     
 GROUPROTATION> Rotating group CH2CH32 by     23.00783880843867     
 GROUPROTATION> Rotating group O2CH2CH3 by    -102.0996481370587     
Qu        448 E=      -54.8036025110 steps=  244 RMS= 0.40751E-04 Markov E=    -59.39226451     t=       61.8
 GROUPROTATION> Rotating group COO by    -110.4079633101126     
 GROUPROTATION> Rotating group CH2CH31 by     39.98868213728792     
Qu        449 E=      -60.6642801587 steps=  218 RMS= 0.79006E-04 Markov E=    -59.39226451     t=       61.9
 GROUPROTATION> Rotating group COO by    -48.50337018722784     
 GROUPROTATION> Rotating group NH2 by     16.38776774720517     
 GROUPROTATION> Rotating group CH2CH32 by    -81.02381432681456     
 GROUPROTATION> Rotating group 2CH2CH3 by     16.57185928605776     
Qu        450 E=      -59.9411304027 steps=  216 RMS= 0.95797E-04 Markov E=    -60.66428016     t=       62.1
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -31.42515363245735     
 GROUPROTATION> Rotating group NH2 by     88.99930711938427     
 GROUPROTATION> Rotating group CH2CH31 by    -132.9256464431519     
 GROUPROTATION> Rotating group CH2CH32 by     76.97787190855509     
 GROUPROTATION> Rotating group 2CH2CH3 by     52.46711898760049     
Qu        451 E=      -60.8842944537 steps=  346 RMS= 0.77578E-04 Markov E=    -59.94113040     t=       62.3
 GROUPROTATION> Rotating group COO by    -115.9504077253716     
 GROUPROTATION> Rotating group CH2CH31 by    -49.98401625424712     
Qu        452 E=      -60.8842948988 steps=  234 RMS= 0.14574E-04 Markov E=    -60.88429445     t=       62.4
 GROUPROTATION> Rotating group COO by     156.7958466882680     
 GROUPROTATION> Rotating group NH2 by    -121.1284341076301     
 GROUPROTATION> Rotating group AMIDE by     105.9311807283074     
 GROUPROTATION> Rotating group CH2CH31 by    -128.1894866934666     
 GROUPROTATION> Rotating group CH2CH32 by     35.70675729958798     
Qu        453 E=      -64.2312206949 steps=  241 RMS= 0.54003E-04 Markov E=    -60.88429490     t=       62.5
 GROUPROTATION> Rotating group NH2 by    -101.4041501498280     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.46857688336217     
Qu        454 E=      -63.0699751104 steps=  247 RMS= 0.88528E-04 Markov E=    -64.23122069     t=       62.7
 GROUPROTATION> Rotating group COO by     97.25016714931891     
 GROUPROTATION> Rotating group NH2 by     104.5007433854927     
 GROUPROTATION> Rotating group 2CH2CH3 by    -173.6060815179791     
 GROUPROTATION> Rotating group O2CH2CH3 by    -11.39259051248198     
Qu        455 E=      -61.7301842675 steps=  366 RMS= 0.63694E-04 Markov E=    -63.06997511     t=       62.9
 GROUPROTATION> Rotating group COO by     13.75469743255509     
 GROUPROTATION> Rotating group NH2 by     86.00878948191576     
 GROUPROTATION> Rotating group CH2CH32 by     27.73421918313284     
Qu        456 E=      -61.2238430530 steps=  217 RMS= 0.41697E-04 Markov E=    -61.73018427     t=       63.0
 GROUPROTATION> Rotating group COO by     149.4450453963368     
 GROUPROTATION> Rotating group NH2 by     118.7834000233918     
 GROUPROTATION> Rotating group 2CH2CH3 by    -164.5440685723011     
Qu        457 E=      -57.9439087002 steps=  289 RMS= 0.69389E-04 Markov E=    -61.22384305     t=       63.2
 GROUPROTATION> Rotating group CH2CH31 by     32.03649473640301     
 GROUPROTATION> Rotating group CH2CH32 by     38.90717099008350     
 GROUPROTATION> Rotating group O2CH2CH3 by    -26.28658147889685     
Qu        458 E=      -61.2238430688 steps=  238 RMS= 0.61395E-04 Markov E=    -61.22384305     t=       63.3
 GROUPROTATION> Rotating group COO by     175.0084656156915     
 GROUPROTATION> Rotating group NH2 by    -15.88948534586120     
 GROUPROTATION> Rotating group AMIDE by    -53.07835446285859     
 GROUPROTATION> Rotating group CH2CH31 by    -24.81136818988054     
 GROUPROTATION> Rotating group CH2CH32 by     96.61067037112039     
Qu        459 E=      -61.4382448083 steps=  228 RMS= 0.70587E-04 Markov E=    -61.22384307     t=       63.4
 GROUPROTATION> Rotating group COO by     67.19529455548609     
 GROUPROTATION> Rotating group NH2 by    -145.5273248949618     
 GROUPROTATION> Rotating group CH2CH32 by     148.8670381515011     
Qu        460 E=      -59.7983371841 steps=  238 RMS= 0.61236E-04 Markov E=    -61.43824481     t=       63.6
Qu        461 E=      -59.7983371841 steps=    0 RMS= 0.61236E-04 Markov E=    -59.79833718     t=       63.6
 GROUPROTATION> Rotating group AMIDE by     136.1163126098352     
 GROUPROTATION> Rotating group O2CH2CH3 by    -33.56075925152952     
Qu        462 E=      -57.1076362369 steps=  252 RMS= 0.72099E-04 Markov E=    -59.79833718     t=       63.7
 GROUPROTATION> Rotating group NH2 by    -65.98529390339353     
Qu        463 E=      -58.7299270960 steps=  221 RMS= 0.82065E-04 Markov E=    -59.79833718     t=       63.8
 GROUPROTATION> Rotating group NH2 by    -36.28337639722655     
 GROUPROTATION> Rotating group AMIDE by    -113.0806900483598     
 GROUPROTATION> Rotating group CH2CH31 by     24.76589918409699     
 GROUPROTATION> Rotating group 2CH2CH3 by     75.28549898766387     
Qu        464 E=      -56.0806404293 steps=  279 RMS= 0.93218E-04 Markov E=    -58.72992710     t=       64.0
 GROUPROTATION> Rotating group COO by     145.8326047902951     
 GROUPROTATION> Rotating group AMIDE by     145.0645708296742     
 GROUPROTATION> Rotating group CH2CH32 by    -26.31847653132707     
 GROUPROTATION> Rotating group 2CH2CH3 by     136.6118693997764     
 GROUPROTATION> Rotating group O2CH2CH3 by     4.136499019563669     
Qu        465 E=      -57.4055112615 steps=  312 RMS= 0.76651E-04 Markov E=    -58.72992710     t=       64.2
 GROUPROTATION> Rotating group CH2CH31 by    -30.97731375352506     
Qu        466 E=      -57.4055110390 steps=  206 RMS= 0.96853E-04 Markov E=    -57.40551126     t=       64.3
 GROUPROTATION> Rotating group NH2 by    -123.3132545225148     
 GROUPROTATION> Rotating group AMIDE by    -54.62659153928587     
 GROUPROTATION> Rotating group CH2CH31 by     161.2208747226099     
 GROUPROTATION> Rotating group 2CH2CH3 by     47.15485981167930     
Qu        467 E=      -60.2314911058 steps=  285 RMS= 0.57764E-04 Markov E=    -57.40551104     t=       64.4
 GROUPROTATION> Rotating group NH2 by    -58.37512223303776     
Qu        468 E=      -60.2314902986 steps=  231 RMS= 0.97200E-04 Markov E=    -60.23149111     t=       64.6
 GROUPROTATION> Rotating group NH2 by     126.4979645660192     
 GROUPROTATION> Rotating group CH2CH32 by     178.2422009646757     
 GROUPROTATION> Rotating group 2CH2CH3 by    -149.6503173164004     
 GROUPROTATION> Rotating group O2CH2CH3 by     127.5577972309222     
Qu        469 E=      -52.8128395674 steps=  227 RMS= 0.64541E-04 Markov E=    -60.23149030     t=       64.7
 GROUPROTATION> Rotating group COO by     146.9650088194566     
 GROUPROTATION> Rotating group CH2CH32 by    -120.7605316184607     
 GROUPROTATION> Rotating group 2CH2CH3 by     151.4958847500814     
Qu        470 E=      -54.7787716390 steps=  248 RMS= 0.71251E-04 Markov E=    -60.23149030     t=       64.8
 GROUPROTATION> Rotating group AMIDE by    -168.7152683520523     
 GROUPROTATION> Rotating group CH2CH32 by    -56.12900270956003     
Qu        471 E=      -62.3814038723 steps=  243 RMS= 0.46197E-04 Markov E=    -60.23149030     t=       65.0
 GROUPROTATION> Rotating group COO by     7.638331534769475     
 GROUPROTATION> Rotating group NH2 by    -144.9139084203124     
 GROUPROTATION> Rotating group CH2CH31 by    -42.11115429773645     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.95089136889452     
 GROUPROTATION> Rotating group O2CH2CH3 by     114.7610770960947     
Qu        472 E=      -62.7610914255 steps=  350 RMS= 0.96705E-04 Markov E=    -62.38140387     t=       65.2
 GROUPROTATION> Rotating group COO by    -66.17050660722697     
 GROUPROTATION> Rotating group NH2 by     5.202032819055580     
 GROUPROTATION> Rotating group CH2CH32 by    -110.8619277311014     
Qu        473 E=      -60.9836714674 steps=  246 RMS= 0.43854E-04 Markov E=    -62.76109143     t=       65.3
 GROUPROTATION> Rotating group COO by     72.30002609370803     
 GROUPROTATION> Rotating group AMIDE by    -160.5013160449415     
 GROUPROTATION> Rotating group CH2CH32 by    -12.88634325797601     
 GROUPROTATION> Rotating group 2CH2CH3 by    -166.9794618053324     
Qu        474 E=      -54.6387212713 steps=  233 RMS= 0.93375E-04 Markov E=    -60.98367147     t=       65.4
 GROUPROTATION> Rotating group AMIDE by     57.89528123471622     
 GROUPROTATION> Rotating group CH2CH31 by     137.1164631013897     
 GROUPROTATION> Rotating group CH2CH32 by    -50.01021324321737     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.7253564589012     
Qu        475 E=      -60.9134322552 steps=  255 RMS= 0.75745E-04 Markov E=    -60.98367147     t=       65.6
 GROUPROTATION> Rotating group NH2 by     176.2561920111134     
 GROUPROTATION> Rotating group CH2CH32 by     157.9555381981285     
 GROUPROTATION> Rotating group 2CH2CH3 by    -70.22972871057770     
Qu        476 E=      -57.7879290270 steps=  228 RMS= 0.90601E-04 Markov E=    -60.91343226     t=       65.7
 GROUPROTATION> Rotating group COO by     15.94456447953653     
 GROUPROTATION> Rotating group NH2 by    -173.8927326181491     
 GROUPROTATION> Rotating group AMIDE by     112.7874150401323     
 GROUPROTATION> Rotating group CH2CH32 by     84.05160638844754     
 GROUPROTATION> Rotating group 2CH2CH3 by     64.92374587976722     
Qu        477 E=      -53.0521636138 steps=  267 RMS= 0.16941E-04 Markov E=    -60.91343226     t=       65.9
 GROUPROTATION> Rotating group COO by     81.32352442641432     
 GROUPROTATION> Rotating group 2CH2CH3 by     59.19171180697113     
Qu        478 E=      -59.7376816581 steps=  235 RMS= 0.47590E-04 Markov E=    -60.91343226     t=       66.0
 GROUPROTATION> Rotating group AMIDE by     57.21177416789481     
Qu        479 E=      -60.9134322026 steps=  225 RMS= 0.93714E-04 Markov E=    -60.91343226     t=       66.1
 GROUPROTATION> Rotating group CH2CH31 by    -91.81788410095579     
 GROUPROTATION> Rotating group CH2CH32 by     29.86630458570495     
Qu        480 E=      -60.9983596297 steps=  216 RMS= 0.96110E-04 Markov E=    -60.91343220     t=       66.2
 GROUPROTATION> Rotating group NH2 by     83.06590674253250     
 GROUPROTATION> Rotating group O2CH2CH3 by     156.4218638173594     
Qu        481 E=      -62.1701819914 steps=  271 RMS= 0.79639E-04 Markov E=    -60.99835963     t=       66.4
 GROUPROTATION> Rotating group COO by     160.5660825503987     
 GROUPROTATION> Rotating group NH2 by    -113.9074637844282     
 GROUPROTATION> Rotating group AMIDE by     56.60629019755464     
 GROUPROTATION> Rotating group CH2CH31 by     3.164675683386786     
 GROUPROTATION> Rotating group CH2CH32 by     101.7429527650630     
 GROUPROTATION> Rotating group 2CH2CH3 by    -43.29023495770600     
 GROUPROTATION> Rotating group O2CH2CH3 by    -79.60286646107024     
Qu        482 E=      -62.6408158128 steps=  260 RMS= 0.93925E-04 Markov E=    -62.17018199     t=       66.5
 GROUPROTATION> Rotating group COO by    -89.48132181434357     
 GROUPROTATION> Rotating group NH2 by    -128.9534210459365     
 GROUPROTATION> Rotating group AMIDE by     145.5760208903512     
 GROUPROTATION> Rotating group CH2CH31 by    -177.7175367509040     
 GROUPROTATION> Rotating group CH2CH32 by     63.54681899481855     
Qu        483 E=      -57.4055112610 steps=  286 RMS= 0.80665E-04 Markov E=    -62.64081581     t=       66.7
 GROUPROTATION> Rotating group CH2CH31 by    -139.6494430399404     
Qu        484 E=      -62.7610909554 steps=  241 RMS= 0.51466E-04 Markov E=    -62.64081581     t=       66.8
 GROUPROTATION> Rotating group NH2 by    -111.7941127317784     
 GROUPROTATION> Rotating group CH2CH32 by     6.897002193178459     
Qu        485 E=      -61.6897089731 steps=  261 RMS= 0.77112E-04 Markov E=    -62.76109096     t=       67.0
 GROUPROTATION> Rotating group COO by     124.3060109537087     
 GROUPROTATION> Rotating group NH2 by     117.4309442905568     
 GROUPROTATION> Rotating group CH2CH31 by     70.49534958522057     
 GROUPROTATION> Rotating group CH2CH32 by    -175.8970844714966     
Qu        486 E=      -62.3200125223 steps=  291 RMS= 0.87447E-04 Markov E=    -61.68970897     t=       67.1
 GROUPROTATION> Rotating group NH2 by     173.1153670300758     
 GROUPROTATION> Rotating group 2CH2CH3 by    -45.37266359115838     
Qu        487 E=      -61.9911844887 steps=  252 RMS= 0.74205E-04 Markov E=    -62.32001252     t=       67.3
 GROUPROTATION> Rotating group COO by    -125.0854691948000     
 GROUPROTATION> Rotating group NH2 by   -0.1040402642338689     
 GROUPROTATION> Rotating group CH2CH32 by     93.37728853656475     
Qu        488 E=      -62.3247270504 steps=  231 RMS= 0.38352E-04 Markov E=    -61.99118449     t=       67.4
 GROUPROTATION> Rotating group AMIDE by     87.98408681109686     
 GROUPROTATION> Rotating group CH2CH31 by     74.55885772662184     
 GROUPROTATION> Rotating group CH2CH32 by    -50.40930064899388     
Qu        489 E=      -60.5567180519 steps=  306 RMS= 0.70905E-04 Markov E=    -62.32472705     t=       67.6
 GROUPROTATION> Rotating group AMIDE by     149.6403913176227     
 GROUPROTATION> Rotating group CH2CH31 by    -172.6429102164074     
 GROUPROTATION> Rotating group CH2CH32 by     49.81661088173306     
 GROUPROTATION> Rotating group O2CH2CH3 by    -88.46989394408911     
Qu        490 E=      -57.9601975116 steps=  252 RMS= 0.73036E-04 Markov E=    -62.32472705     t=       67.7
 GROUPROTATION> Rotating group O2CH2CH3 by     6.730547690716584     
Qu        491 E=      -62.3247270505 steps=  224 RMS= 0.50734E-04 Markov E=    -62.32472705     t=       67.9
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.43396913153887     
Qu        492 E=      -61.1002000192 steps=  244 RMS= 0.57480E-04 Markov E=    -62.32472705     t=       68.0
 GROUPROTATION> Rotating group COO by    -16.94336288509945     
 GROUPROTATION> Rotating group NH2 by    -89.84370271806671     
Qu        493 E=      -61.5267322261 steps=  235 RMS= 0.56592E-04 Markov E=    -61.10020002     t=       68.1
 GROUPROTATION> Rotating group CH2CH31 by     135.2790802398278     
 GROUPROTATION> Rotating group O2CH2CH3 by    -30.09472999323825     
Qu        494 E=      -60.8623276986 steps=  252 RMS= 0.74019E-04 Markov E=    -61.52673223     t=       68.3
 GROUPROTATION> Rotating group COO by    -163.6684045018420     
 GROUPROTATION> Rotating group 2CH2CH3 by     34.69994792509600     
Qu        495 E=      -62.6408162866 steps=  236 RMS= 0.79873E-04 Markov E=    -61.52673223     t=       68.4
 GROUPROTATION> Rotating group COO by    -34.34700898389165     
 GROUPROTATION> Rotating group NH2 by     148.1180529496364     
 GROUPROTATION> Rotating group AMIDE by     166.6198709166264     
 GROUPROTATION> Rotating group CH2CH32 by    -13.99451772376025     
Qu        496 E=      -60.0542942878 steps=  217 RMS= 0.48873E-04 Markov E=    -62.64081629     t=       68.5
 GROUPROTATION> Rotating group COO by    -137.8403016762506     
 GROUPROTATION> Rotating group AMIDE by     46.37690097323848     
 GROUPROTATION> Rotating group O2CH2CH3 by     9.064780726467543     
Qu        497 E=      -62.6408158130 steps=  239 RMS= 0.55000E-04 Markov E=    -62.64081629     t=       68.6
 GROUPROTATION> Rotating group COO by    -155.3548697302748     
 GROUPROTATION> Rotating group CH2CH32 by     119.1618870075162     
Qu        498 E=      -63.4083070206 steps=  213 RMS= 0.93696E-04 Markov E=    -62.64081581     t=       68.8
 GROUPROTATION> Rotating group NH2 by     133.0882898076063     
 GROUPROTATION> Rotating group CH2CH31 by     174.3299433704598     
 GROUPROTATION> Rotating group CH2CH32 by     144.7667424410487     
Qu        499 E=      -62.7234703577 steps=  250 RMS= 0.47839E-04 Markov E=    -63.40830702     t=       68.9
 GROUPROTATION> Rotating group COO by     28.58601745645718     
 GROUPROTATION> Rotating group NH2 by    -112.9645926328004     
 GROUPROTATION> Rotating group CH2CH31 by     83.96028987368912     
 GROUPROTATION> Rotating group 2CH2CH3 by     81.37426999349725     
 GROUPROTATION> Rotating group O2CH2CH3 by     176.2490417216685     
Qu        500 E=      -59.5396255841 steps=  255 RMS= 0.48110E-04 Markov E=    -62.72347036     t=       69.0
Acceptance ratio for previous     50 steps=  0.7000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     114.0927819931902     
 GROUPROTATION> Rotating group NH2 by     31.15800368481650     
 GROUPROTATION> Rotating group CH2CH31 by     89.51822460633969     
 GROUPROTATION> Rotating group 2CH2CH3 by     29.66299092002747     
Qu        501 E=      -60.3542075103 steps=  256 RMS= 0.85414E-04 Markov E=    -62.72347036     t=       69.2
 GROUPROTATION> Rotating group NH2 by     132.0841268185992     
 GROUPROTATION> Rotating group CH2CH32 by     41.74568033114831     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.2902635052512     
Qu        502 E=      -60.7456291751 steps=  287 RMS= 0.78492E-04 Markov E=    -62.72347036     t=       69.4
Qu        503 E=      -62.7234703577 steps=    0 RMS= 0.47839E-04 Markov E=    -62.72347036     t=       69.4
 GROUPROTATION> Rotating group COO by     97.40491466826630     
 GROUPROTATION> Rotating group NH2 by    -34.38101846568739     
 GROUPROTATION> Rotating group AMIDE by    -36.65430839858762     
 GROUPROTATION> Rotating group 2CH2CH3 by     160.9503831948429     
Qu        504 E=      -61.4382448297 steps=  312 RMS= 0.92662E-04 Markov E=    -62.72347036     t=       69.6
 GROUPROTATION> Rotating group COO by    -169.8911869730597     
 GROUPROTATION> Rotating group NH2 by    -106.0237768926828     
 GROUPROTATION> Rotating group AMIDE by    -85.58811126934201     
 GROUPROTATION> Rotating group CH2CH32 by     101.5237954370821     
 GROUPROTATION> Rotating group O2CH2CH3 by    -70.93517261724118     
Qu        505 E=      -60.8623276996 steps=  269 RMS= 0.57407E-04 Markov E=    -62.72347036     t=       69.7
 GROUPROTATION> Rotating group COO by     78.76492594472055     
 GROUPROTATION> Rotating group O2CH2CH3 by    -14.24174108513643     
Qu        506 E=      -62.7234703579 steps=  228 RMS= 0.53392E-04 Markov E=    -62.72347036     t=       69.8
 GROUPROTATION> Rotating group NH2 by     72.63015015764499     
 GROUPROTATION> Rotating group AMIDE by    -52.20655977592982     
 GROUPROTATION> Rotating group CH2CH32 by    -162.6455312547289     
 GROUPROTATION> Rotating group 2CH2CH3 by     123.0348384223346     
 GROUPROTATION> Rotating group O2CH2CH3 by     31.22011696874334     
Qu        507 E=      -60.6039565843 steps=  251 RMS= 0.57428E-04 Markov E=    -62.72347036     t=       70.0
 GROUPROTATION> Rotating group COO by     13.07169132810550     
 GROUPROTATION> Rotating group NH2 by     102.1244823825976     
Qu        508 E=      -62.0126172484 steps=  226 RMS= 0.62276E-04 Markov E=    -62.72347036     t=       70.1
 GROUPROTATION> Rotating group COO by     52.43426761448211     
 GROUPROTATION> Rotating group O2CH2CH3 by     82.59538687113674     
Qu        509 E=      -61.4382452843 steps=  279 RMS= 0.51605E-04 Markov E=    -62.72347036     t=       70.3
 GROUPROTATION> Rotating group COO by    -78.48030308703858     
 GROUPROTATION> Rotating group NH2 by    -76.35295583620724     
 GROUPROTATION> Rotating group AMIDE by    -178.9134631249414     
 GROUPROTATION> Rotating group CH2CH31 by    -75.36264062716862     
 GROUPROTATION> Rotating group O2CH2CH3 by     133.5690633171430     
Qu        510 E=      -57.6964146095 steps=  233 RMS= 0.53199E-04 Markov E=    -61.43824528     t=       70.4
 GROUPROTATION> Rotating group AMIDE by     127.9281774883628     
 GROUPROTATION> Rotating group CH2CH32 by    -174.2152735409530     
 GROUPROTATION> Rotating group 2CH2CH3 by    -58.66893812058196     
 GROUPROTATION> Rotating group O2CH2CH3 by     125.8845325128026     
Qu        511 E=      -58.0076196677 steps=  303 RMS= 0.44790E-04 Markov E=    -61.43824528     t=       70.6
 GROUPROTATION> Rotating group COO by    -87.82523964003003     
 GROUPROTATION> Rotating group NH2 by     21.60265397021901     
 GROUPROTATION> Rotating group CH2CH31 by     65.62556757054838     
 GROUPROTATION> Rotating group CH2CH32 by     120.8318951568143     
Qu        512 E=      -57.8084653178 steps=  256 RMS= 0.72782E-04 Markov E=    -58.00761967     t=       70.7
 GROUPROTATION> Rotating group COO by    -64.84334415954520     
Qu        513 E=      -57.8084652883 steps=  214 RMS= 0.43496E-04 Markov E=    -57.80846532     t=       70.8
 GROUPROTATION> Rotating group COO by    -51.63875915859743     
 GROUPROTATION> Rotating group NH2 by     60.32882112406460     
Qu        514 E=      -57.8084650609 steps=  215 RMS= 0.99533E-04 Markov E=    -57.80846529     t=       71.0
 GROUPROTATION> Rotating group COO by    -158.6004868985802     
 GROUPROTATION> Rotating group NH2 by    -156.3538756344153     
 GROUPROTATION> Rotating group CH2CH31 by     7.180470601769509     
 GROUPROTATION> Rotating group CH2CH32 by    -21.34060252527717     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.32439771873363     
Qu        515 E=      -57.4458432835 steps=  211 RMS= 0.76271E-04 Markov E=    -57.80846506     t=       71.1
 GROUPROTATION> Rotating group COO by     70.96972173749971     
 GROUPROTATION> Rotating group NH2 by    -147.7272212052010     
 GROUPROTATION> Rotating group AMIDE by    -128.8275298891336     
 GROUPROTATION> Rotating group O2CH2CH3 by    -139.6518075684868     
Qu        516 E=      -60.7456284662 steps=  283 RMS= 0.40408E-04 Markov E=    -57.44584328     t=       71.2
 GROUPROTATION> Rotating group AMIDE by     126.2740452776309     
 GROUPROTATION> Rotating group CH2CH31 by     10.23307493329826     
 GROUPROTATION> Rotating group CH2CH32 by     4.301948540640592     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.3364426968141     
Qu        517 E=      -59.4929535636 steps=  316 RMS= 0.82889E-04 Markov E=    -60.74562847     t=       71.4
 GROUPROTATION> Rotating group COO by    -8.756673819408737     
 GROUPROTATION> Rotating group NH2 by    -73.43806551916806     
 GROUPROTATION> Rotating group CH2CH31 by    -75.10526592323106     
 GROUPROTATION> Rotating group CH2CH32 by     99.73538917807883     
Qu        518 E=      -62.7509760393 steps=  254 RMS= 0.75397E-04 Markov E=    -60.74562847     t=       71.6
 GROUPROTATION> Rotating group COO by    -15.10249932963561     
 GROUPROTATION> Rotating group CH2CH32 by    -81.30917978811949     
Qu        519 E=      -62.1701816313 steps=  228 RMS= 0.21200E-04 Markov E=    -62.75097604     t=       71.7
 GROUPROTATION> Rotating group COO by     67.24338442931729     
 GROUPROTATION> Rotating group AMIDE by    -143.4943817785969     
Qu        520 E=      -60.1738598480 steps=  235 RMS= 0.40988E-04 Markov E=    -62.17018163     t=       71.8
 GROUPROTATION> Rotating group CH2CH31 by     33.93152796264791     
 GROUPROTATION> Rotating group 2CH2CH3 by    -36.61310304316413     
Qu        521 E=      -62.1701814915 steps=  225 RMS= 0.77659E-04 Markov E=    -62.17018163     t=       71.9
 GROUPROTATION> Rotating group COO by     62.87617414152687     
 GROUPROTATION> Rotating group NH2 by    -25.66450801030577     
 GROUPROTATION> Rotating group AMIDE by     143.9676485781812     
 GROUPROTATION> Rotating group CH2CH31 by    -26.89157958143300     
Qu        522 E=      -60.1738598482 steps=  240 RMS= 0.31252E-04 Markov E=    -62.17018149     t=       72.1
 GROUPROTATION> Rotating group NH2 by     73.71773664560824     
 GROUPROTATION> Rotating group CH2CH31 by     17.37346559822164     
 GROUPROTATION> Rotating group 2CH2CH3 by     50.66840038184196     
Qu        523 E=      -61.1478595809 steps=  250 RMS= 0.47964E-04 Markov E=    -62.17018149     t=       72.2
 GROUPROTATION> Rotating group NH2 by    -41.94374333953036     
 GROUPROTATION> Rotating group 2CH2CH3 by     42.14282606561238     
Qu        524 E=      -62.1701816307 steps=  303 RMS= 0.62672E-04 Markov E=    -62.17018149     t=       72.4
 GROUPROTATION> Rotating group NH2 by    -176.9418766458500     
 GROUPROTATION> Rotating group AMIDE by    -25.69247291967563     
 GROUPROTATION> Rotating group CH2CH32 by    -150.7142690317572     
 GROUPROTATION> Rotating group O2CH2CH3 by     170.1352663593345     
Qu        525 E=      -57.6446201210 steps=  274 RMS= 0.66523E-04 Markov E=    -62.17018163     t=       72.5
 GROUPROTATION> Rotating group COO by    -18.13308197114382     
 GROUPROTATION> Rotating group CH2CH31 by    -71.95182092285343     
 GROUPROTATION> Rotating group CH2CH32 by    -168.9218091049801     
Qu        526 E=      -61.6797598435 steps=  243 RMS= 0.48304E-04 Markov E=    -62.17018163     t=       72.7
 GROUPROTATION> Rotating group COO by     150.2070687096262     
 GROUPROTATION> Rotating group NH2 by    -126.7204946635793     
 GROUPROTATION> Rotating group CH2CH31 by    -97.90252883501327     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.54566330799658     
 GROUPROTATION> Rotating group O2CH2CH3 by    -83.17453373458009     
Qu        527 E=      -61.0995700391 steps=  243 RMS= 0.30755E-04 Markov E=    -61.67975984     t=       72.8
 GROUPROTATION> Rotating group NH2 by    -128.9090795336101     
 GROUPROTATION> Rotating group CH2CH31 by    -168.1181491401587     
 GROUPROTATION> Rotating group CH2CH32 by    -14.87973086959208     
Qu        528 E=      -61.6564516223 steps=  277 RMS= 0.45220E-04 Markov E=    -61.09957004     t=       73.0
 GROUPROTATION> Rotating group COO by     19.64521403599733     
 GROUPROTATION> Rotating group NH2 by    -22.03535686649830     
 GROUPROTATION> Rotating group CH2CH31 by    -108.7574425763324     
 GROUPROTATION> Rotating group CH2CH32 by    -149.0420291177229     
 GROUPROTATION> Rotating group 2CH2CH3 by    -42.22246136181214     
Qu        529 E=      -59.6733798509 steps=  233 RMS= 0.82920E-04 Markov E=    -61.65645162     t=       73.1
 GROUPROTATION> Rotating group COO by    -175.6124654283844     
 GROUPROTATION> Rotating group NH2 by     156.4293941155172     
 GROUPROTATION> Rotating group AMIDE by    -56.93860690289061     
 GROUPROTATION> Rotating group O2CH2CH3 by    -124.5886742759412     
Qu        530 E=      -59.5396245965 steps=  233 RMS= 0.38696E-04 Markov E=    -59.67337985     t=       73.2
 GROUPROTATION> Rotating group COO by     28.06725133065335     
 GROUPROTATION> Rotating group O2CH2CH3 by    -171.0135557516759     
Qu        531 E=      -60.1659251263 steps=  243 RMS= 0.56501E-04 Markov E=    -59.53962460     t=       73.4
 GROUPROTATION> Rotating group COO by    -151.0609025646048     
 GROUPROTATION> Rotating group AMIDE by     15.50276925005241     
 GROUPROTATION> Rotating group CH2CH32 by    -18.16621852742572     
Qu        532 E=      -60.1659257319 steps=  242 RMS= 0.90716E-04 Markov E=    -60.16592513     t=       73.5
 GROUPROTATION> Rotating group NH2 by    -119.4018827868342     
 GROUPROTATION> Rotating group CH2CH31 by     109.0873611645204     
 GROUPROTATION> Rotating group CH2CH32 by     89.51619717805055     
 GROUPROTATION> Rotating group 2CH2CH3 by     38.64979630436281     
Qu        533 E=      -61.5886226361 steps=  238 RMS= 0.67975E-04 Markov E=    -60.16592573     t=       73.6
 GROUPROTATION> Rotating group COO by    -114.0707196170692     
 GROUPROTATION> Rotating group AMIDE by     33.20391534725336     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.5659907323394     
Qu        534 E=      -61.3272460830 steps=  287 RMS= 0.35015E-04 Markov E=    -61.58862264     t=       73.8
 GROUPROTATION> Rotating group NH2 by    -35.40538807216777     
 GROUPROTATION> Rotating group AMIDE by    -125.8095829806668     
 GROUPROTATION> Rotating group CH2CH31 by     57.45453606404350     
Qu        535 E=      -58.5719058052 steps=  236 RMS= 0.73153E-04 Markov E=    -61.32724608     t=       73.9
 GROUPROTATION> Rotating group COO by    -5.775304444051432     
 GROUPROTATION> Rotating group NH2 by     130.2445967374217     
Qu        536 E=      -62.3200120067 steps=  230 RMS= 0.31115E-04 Markov E=    -61.32724608     t=       74.1
 GROUPROTATION> Rotating group NH2 by     177.6700295700753     
 GROUPROTATION> Rotating group CH2CH32 by     16.79888409500654     
Qu        537 E=      -61.9911841238 steps=  237 RMS= 0.22942E-04 Markov E=    -62.32001201     t=       74.2
 GROUPROTATION> Rotating group NH2 by    -65.61201340638777     
 GROUPROTATION> Rotating group 2CH2CH3 by     65.22103434995938     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.2551922469208     
Qu        538 E=      -62.2580382409 steps=  244 RMS= 0.47299E-04 Markov E=    -61.99118412     t=       74.3
 GROUPROTATION> Rotating group COO by     45.57507019270690     
 GROUPROTATION> Rotating group NH2 by     25.13333575026349     
 GROUPROTATION> Rotating group CH2CH31 by    -174.4234102496044     
Qu        539 E=      -60.1659251256 steps=  338 RMS= 0.79062E-04 Markov E=    -62.25803824     t=       74.5
 GROUPROTATION> Rotating group COO by    -77.16777098072909     
 GROUPROTATION> Rotating group NH2 by    -132.6078823738844     
 GROUPROTATION> Rotating group AMIDE by    -43.60275127627587     
 GROUPROTATION> Rotating group CH2CH31 by     165.2390962523372     
 GROUPROTATION> Rotating group CH2CH32 by    -178.0316100792115     
Qu        540 E=      -58.7299272638 steps=  294 RMS= 0.58805E-04 Markov E=    -62.25803824     t=       74.7
 GROUPROTATION> Rotating group COO by    -5.210119024834228     
 GROUPROTATION> Rotating group CH2CH32 by     149.7852810308563     
 GROUPROTATION> Rotating group 2CH2CH3 by     83.21656068494384     
Qu        541 E=      -58.4129053251 steps=  237 RMS= 0.94972E-04 Markov E=    -62.25803824     t=       74.8
 GROUPROTATION> Rotating group COO by    -165.7046197250679     
 GROUPROTATION> Rotating group CH2CH31 by    -3.587456853399129     
Qu        542 E=      -62.2580380728 steps=  215 RMS= 0.96504E-04 Markov E=    -62.25803824     t=       75.0
 GROUPROTATION> Rotating group COO by    -66.03001022898771     
 GROUPROTATION> Rotating group CH2CH31 by     149.2460398537621     
 GROUPROTATION> Rotating group 2CH2CH3 by     146.7192238277701     
Qu        543 E=      -59.0136720357 steps=  336 RMS= 0.46919E-04 Markov E=    -62.25803807     t=       75.2
 GROUPROTATION> Rotating group COO by    -171.5668193768963     
 GROUPROTATION> Rotating group NH2 by     26.60771657181317     
 GROUPROTATION> Rotating group AMIDE by     173.2771988733602     
 GROUPROTATION> Rotating group CH2CH31 by     47.81191163673309     
 GROUPROTATION> Rotating group O2CH2CH3 by    -97.00026421303366     
Qu        544 E=      -60.0479971123 steps=  259 RMS= 0.68885E-04 Markov E=    -62.25803807     t=       75.3
Qu        545 E=      -62.2580380728 steps=    0 RMS= 0.96504E-04 Markov E=    -62.25803807     t=       75.3
 GROUPROTATION> Rotating group COO by     116.1393248377006     
 GROUPROTATION> Rotating group AMIDE by    -152.0953563545854     
 GROUPROTATION> Rotating group CH2CH31 by    -94.20219071986520     
 GROUPROTATION> Rotating group CH2CH32 by     111.9151366543798     
 GROUPROTATION> Rotating group O2CH2CH3 by     65.35960032908032     
Qu        546 E=      -57.6131000171 steps=  248 RMS= 0.51040E-04 Markov E=    -62.25803807     t=       75.4
 GROUPROTATION> Rotating group CH2CH31 by    -57.37316810854500     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.2447588578072     
Qu        547 E=      -58.7157728152 steps=  297 RMS= 0.60082E-04 Markov E=    -62.25803807     t=       75.6
 GROUPROTATION> Rotating group COO by     45.24371406714657     
 GROUPROTATION> Rotating group NH2 by    -40.59380083291365     
Qu        548 E=      -62.2580383861 steps=  215 RMS= 0.24807E-04 Markov E=    -62.25803807     t=       75.7
 GROUPROTATION> Rotating group COO by    -58.33175641957003     
 GROUPROTATION> Rotating group NH2 by     167.8603629854524     
 GROUPROTATION> Rotating group O2CH2CH3 by    -70.35194718461271     
Qu        549 E=      -62.1701820953 steps=  259 RMS= 0.78730E-04 Markov E=    -62.25803839     t=       75.9
 GROUPROTATION> Rotating group CH2CH31 by    -106.7945103151725     
Qu        550 E=      -59.7454835713 steps=  219 RMS= 0.26510E-04 Markov E=    -62.25803839     t=       76.0
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     149.6008078739962     
 GROUPROTATION> Rotating group NH2 by     98.65695946936111     
 GROUPROTATION> Rotating group CH2CH31 by    -86.06953508107856     
 GROUPROTATION> Rotating group CH2CH32 by    -46.44451805246707     
 GROUPROTATION> Rotating group 2CH2CH3 by    -84.19592519762493     
Qu        551 E=      -59.8886520132 steps=  251 RMS= 0.50859E-04 Markov E=    -62.25803839     t=       76.1
 GROUPROTATION> Rotating group CH2CH31 by     123.9514953897861     
Qu        552 E=      -62.1701816310 steps=  227 RMS= 0.46214E-04 Markov E=    -59.88865201     t=       76.3
 GROUPROTATION> Rotating group COO by    -42.87282774080254     
 GROUPROTATION> Rotating group CH2CH32 by     125.2103091289963     
Qu        553 E=      -62.7509759358 steps=  214 RMS= 0.82365E-04 Markov E=    -62.17018163     t=       76.4
 GROUPROTATION> Rotating group COO by    -107.1703197995893     
 GROUPROTATION> Rotating group NH2 by     158.4402831827970     
 GROUPROTATION> Rotating group AMIDE by     172.2386197042329     
 GROUPROTATION> Rotating group 2CH2CH3 by     97.93400059398448     
 GROUPROTATION> Rotating group O2CH2CH3 by    -127.3614597261682     
Qu        554 E=      -56.9994817305 steps=  411 RMS= 0.53169E-04 Markov E=    -62.75097594     t=       76.6
 GROUPROTATION> Rotating group NH2 by     81.92274910835107     
 GROUPROTATION> Rotating group AMIDE by    -119.7347105469804     
 GROUPROTATION> Rotating group 2CH2CH3 by    -67.31612394737000     
Qu        555 E=      -60.6399723239 steps=  307 RMS= 0.44687E-04 Markov E=    -62.75097594     t=       76.8
 GROUPROTATION> Rotating group NH2 by     90.31825612664710     
 GROUPROTATION> Rotating group CH2CH31 by    -85.91490808122990     
 GROUPROTATION> Rotating group O2CH2CH3 by     129.8595862168447     
Qu        556 E=      -59.7559857811 steps=  239 RMS= 0.93788E-04 Markov E=    -62.75097594     t=       76.9
 GROUPROTATION> Rotating group COO by    -167.4609427488416     
 GROUPROTATION> Rotating group NH2 by    -152.7254961184287     
 GROUPROTATION> Rotating group CH2CH31 by     120.3632947681463     
 GROUPROTATION> Rotating group 2CH2CH3 by    -15.08109664514373     
Qu        557 E=      -59.8032589491 steps=  212 RMS= 0.43237E-04 Markov E=    -62.75097594     t=       77.1
 GROUPROTATION> Rotating group CH2CH32 by     100.1067434863284     
Qu        558 E=      -61.7301842685 steps=  228 RMS= 0.18492E-04 Markov E=    -59.80325895     t=       77.2
 GROUPROTATION> Rotating group COO by    -32.36255479611163     
 GROUPROTATION> Rotating group NH2 by     64.75452461011699     
 GROUPROTATION> Rotating group CH2CH31 by     137.2876505439452     
Qu        559 E=      -61.2107973541 steps=  222 RMS= 0.36347E-04 Markov E=    -61.73018427     t=       77.3
 GROUPROTATION> Rotating group COO by    -113.3560745500267     
 GROUPROTATION> Rotating group NH2 by    -32.77592182973152     
 GROUPROTATION> Rotating group CH2CH32 by     34.80759673175334     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.8262584699767     
Qu        560 E=      -63.0028008768 steps=  256 RMS= 0.89799E-04 Markov E=    -61.21079735     t=       77.4
Qu        561 E=      -63.0028008768 steps=    0 RMS= 0.89799E-04 Markov E=    -63.00280088     t=       77.4
 GROUPROTATION> Rotating group COO by     156.9251737292265     
 GROUPROTATION> Rotating group NH2 by    -23.10041862534240     
 GROUPROTATION> Rotating group AMIDE by     116.5335098508197     
 GROUPROTATION> Rotating group CH2CH31 by     78.33352009054077     
 GROUPROTATION> Rotating group CH2CH32 by     179.0245816801677     
 GROUPROTATION> Rotating group 2CH2CH3 by     19.23935159460693     
 GROUPROTATION> Rotating group O2CH2CH3 by    -50.70563791393684     
Qu        562 E=      -58.5088936320 steps=  265 RMS= 0.81834E-04 Markov E=    -63.00280088     t=       77.6
 GROUPROTATION> Rotating group COO by    -98.07773685745448     
 GROUPROTATION> Rotating group NH2 by    -124.4484160006638     
 GROUPROTATION> Rotating group CH2CH31 by    -144.4566820794792     
 GROUPROTATION> Rotating group O2CH2CH3 by     85.15540750177377     
Qu        563 E=      -61.7301842132 steps=  265 RMS= 0.65822E-04 Markov E=    -63.00280088     t=       77.7
 GROUPROTATION> Rotating group AMIDE by    -154.5248628554629     
Qu        564 E=      -59.1628466338 steps=  207 RMS= 0.72941E-04 Markov E=    -61.73018421     t=       77.9
 GROUPROTATION> Rotating group NH2 by    -24.03678718741618     
 GROUPROTATION> Rotating group O2CH2CH3 by     41.22076628702737     
Qu        565 E=      -61.7301842660 steps=  243 RMS= 0.83969E-04 Markov E=    -61.73018421     t=       78.0
 GROUPROTATION> Rotating group 2CH2CH3 by    -1.414416910850473     
Qu        566 E=      -61.7301842480 steps=  200 RMS= 0.52976E-04 Markov E=    -61.73018427     t=       78.1
 GROUPROTATION> Rotating group COO by     135.4428414312866     
 GROUPROTATION> Rotating group CH2CH31 by     178.5767314761296     
 GROUPROTATION> Rotating group CH2CH32 by     175.1916078927223     
 GROUPROTATION> Rotating group O2CH2CH3 by     45.06847783629130     
Qu        567 E=      -62.7253734813 steps=  259 RMS= 0.73990E-04 Markov E=    -61.73018425     t=       78.3
 GROUPROTATION> Rotating group COO by     152.9966170028213     
 GROUPROTATION> Rotating group NH2 by     99.62829942387354     
 GROUPROTATION> Rotating group CH2CH32 by     5.976541488868845     
Qu        568 E=      -62.1701820973 steps=  227 RMS= 0.37384E-04 Markov E=    -62.72537348     t=       78.4
 GROUPROTATION> Rotating group NH2 by    -6.944378650390250     
 GROUPROTATION> Rotating group CH2CH31 by    -95.15910927152461     
 GROUPROTATION> Rotating group CH2CH32 by     116.8245273387679     
 GROUPROTATION> Rotating group O2CH2CH3 by     107.0751581407994     
Qu        569 E=      -60.0865014420 steps=  275 RMS= 0.90652E-04 Markov E=    -62.17018210     t=       78.5
 GROUPROTATION> Rotating group NH2 by     139.1466312898516     
 GROUPROTATION> Rotating group AMIDE by    -109.2773492710406     
 GROUPROTATION> Rotating group CH2CH32 by     28.84232613828684     
Qu        570 E=      -59.0107270135 steps=  239 RMS= 0.86725E-04 Markov E=    -62.17018210     t=       78.7
 GROUPROTATION> Rotating group CH2CH31 by     127.1721876135738     
 GROUPROTATION> Rotating group CH2CH32 by    -38.25471354930261     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.56191303570472     
Qu        571 E=      -61.2899914148 steps=  247 RMS= 0.98501E-04 Markov E=    -62.17018210     t=       78.8
 GROUPROTATION> Rotating group COO by    -87.72063177817266     
 GROUPROTATION> Rotating group AMIDE by     65.93691369508178     
Qu        572 E=      -62.1701820962 steps=  272 RMS= 0.59688E-04 Markov E=    -62.17018210     t=       79.0
 GROUPROTATION> Rotating group COO by    -101.4302238821148     
 GROUPROTATION> Rotating group CH2CH31 by     147.4428474147352     
 GROUPROTATION> Rotating group 2CH2CH3 by    -135.5862865348001     
Qu        573 E=      -62.7234699751 steps=  265 RMS= 0.59572E-04 Markov E=    -62.17018210     t=       79.1
 GROUPROTATION> Rotating group NH2 by     129.7679738792862     
 GROUPROTATION> Rotating group CH2CH31 by    -110.0026444594686     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.3998917488882     
Qu        574 E=      -59.6268673047 steps=  261 RMS= 0.51725E-04 Markov E=    -62.72346998     t=       79.3
 GROUPROTATION> Rotating group NH2 by    -132.7848046914459     
 GROUPROTATION> Rotating group CH2CH31 by    -140.4480192422942     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.03795250124978     
Qu        575 E=      -62.3200120198 steps=  236 RMS= 0.24773E-04 Markov E=    -62.72346998     t=       79.4
 GROUPROTATION> Rotating group O2CH2CH3 by    -16.62290507662990     
Qu        576 E=      -62.3200120196 steps=  218 RMS= 0.55669E-04 Markov E=    -62.32001202     t=       79.5
 GROUPROTATION> Rotating group COO by    -20.31316040492628     
 GROUPROTATION> Rotating group AMIDE by    -14.38708145260531     
 GROUPROTATION> Rotating group CH2CH31 by    -46.66263844180472     
Qu        577 E=      -62.3200120190 steps=  238 RMS= 0.65044E-04 Markov E=    -62.32001202     t=       79.6
 GROUPROTATION> Rotating group NH2 by    -30.20823282990653     
 GROUPROTATION> Rotating group AMIDE by    -94.18651788903462     
 GROUPROTATION> Rotating group CH2CH32 by    -154.4866905189072     
Qu        578 E=      -60.6642802568 steps=  232 RMS= 0.84401E-04 Markov E=    -62.32001202     t=       79.8
 GROUPROTATION> Rotating group COO by     150.4900722603761     
 GROUPROTATION> Rotating group NH2 by    -42.79702359702693     
 GROUPROTATION> Rotating group AMIDE by    -74.01588889761287     
 GROUPROTATION> Rotating group CH2CH31 by    -26.18288410901700     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.6191017448270     
Qu        579 E=      -60.6462253755 steps=  309 RMS= 0.52359E-04 Markov E=    -62.32001202     t=       79.9
 GROUPROTATION> Rotating group CH2CH31 by    -57.25667274056513     
 GROUPROTATION> Rotating group CH2CH32 by     163.6218286919367     
Qu        580 E=      -62.6408158147 steps=  233 RMS= 0.28664E-04 Markov E=    -62.32001202     t=       80.1
 GROUPROTATION> Rotating group NH2 by    -156.0955213409439     
 GROUPROTATION> Rotating group CH2CH31 by    -146.6413882414739     
 GROUPROTATION> Rotating group CH2CH32 by     176.6577524989693     
 GROUPROTATION> Rotating group 2CH2CH3 by     9.005351479630962     
Qu        581 E=      -59.6733792669 steps=  302 RMS= 0.62372E-04 Markov E=    -62.64081581     t=       80.2
 GROUPROTATION> Rotating group CH2CH32 by     24.09399770392216     
Qu        582 E=      -59.6733792411 steps=  213 RMS= 0.23526E-04 Markov E=    -59.67337927     t=       80.4
 GROUPROTATION> Rotating group COO by     131.8316844682092     
 GROUPROTATION> Rotating group CH2CH32 by    -72.43848348232608     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.4582883850703     
Qu        583 E=      -59.5945995327 steps=  237 RMS= 0.24403E-04 Markov E=    -59.67337924     t=       80.5
 GROUPROTATION> Rotating group COO by   -0.2517462994214270     
 GROUPROTATION> Rotating group AMIDE by    -55.65207766541302     
 GROUPROTATION> Rotating group CH2CH32 by    -27.11804056831914     
Qu        584 E=      -62.3109241336 steps=  268 RMS= 0.76302E-04 Markov E=    -59.67337924     t=       80.6
 GROUPROTATION> Rotating group COO by    -62.56820808109362     
 GROUPROTATION> Rotating group AMIDE by    -169.4046514383747     
 GROUPROTATION> Rotating group CH2CH31 by    -122.5381403999371     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.03941120109753     
Qu        585 E=      -60.5535714968 steps=  226 RMS= 0.95867E-04 Markov E=    -62.31092413     t=       80.8
 GROUPROTATION> Rotating group COO by    -166.3314553550902     
 GROUPROTATION> Rotating group NH2 by    -47.87864374984054     
 GROUPROTATION> Rotating group CH2CH31 by    -66.08391797463909     
 GROUPROTATION> Rotating group CH2CH32 by    -138.0224796945861     
Qu        586 E=      -61.6897095561 steps=  263 RMS= 0.79135E-04 Markov E=    -62.31092413     t=       80.9
 GROUPROTATION> Rotating group NH2 by     145.1409668982089     
 GROUPROTATION> Rotating group AMIDE by     118.0347664715721     
 GROUPROTATION> Rotating group CH2CH31 by    -10.83618488791107     
 GROUPROTATION> Rotating group CH2CH32 by    -118.0845424236023     
Qu        587 E=      -60.1273210325 steps=  237 RMS= 0.87058E-04 Markov E=    -62.31092413     t=       81.0
 GROUPROTATION> Rotating group CH2CH31 by    -35.99540021709077     
 GROUPROTATION> Rotating group CH2CH32 by     64.73591907913183     
 GROUPROTATION> Rotating group 2CH2CH3 by     138.4410716583971     
Qu        588 E=      -59.2072028981 steps=  279 RMS= 0.49082E-04 Markov E=    -62.31092413     t=       81.2
 GROUPROTATION> Rotating group NH2 by     154.7002432220397     
 GROUPROTATION> Rotating group CH2CH31 by    -177.4567232809887     
 GROUPROTATION> Rotating group CH2CH32 by    -45.36791543225041     
 GROUPROTATION> Rotating group O2CH2CH3 by    -84.56872264256185     
Qu        589 E=      -61.6336620312 steps=  324 RMS= 0.99620E-04 Markov E=    -62.31092413     t=       81.4
 GROUPROTATION> Rotating group NH2 by     109.1023867856258     
 GROUPROTATION> Rotating group CH2CH32 by     67.60889008772359     
 GROUPROTATION> Rotating group 2CH2CH3 by    -7.979370462609443     
Qu        590 E=      -60.7296728854 steps=  243 RMS= 0.40590E-04 Markov E=    -62.31092413     t=       81.5
 GROUPROTATION> Rotating group COO by     150.5341724777960     
 GROUPROTATION> Rotating group NH2 by     54.73107159974290     
 GROUPROTATION> Rotating group AMIDE by     14.72956742323921     
 GROUPROTATION> Rotating group CH2CH31 by    -99.91601100415460     
 GROUPROTATION> Rotating group CH2CH32 by    -145.0938089820685     
Qu        591 E=      -59.9513100792 steps=  246 RMS= 0.89253E-04 Markov E=    -62.31092413     t=       81.7
 GROUPROTATION> Rotating group COO by    -166.1761032351511     
 GROUPROTATION> Rotating group NH2 by     82.56206452396520     
 GROUPROTATION> Rotating group AMIDE by    -54.49741680193563     
 GROUPROTATION> Rotating group CH2CH31 by    -5.104026488444422     
 GROUPROTATION> Rotating group CH2CH32 by     71.49720670941267     
Qu        592 E=      -60.7296733549 steps=  227 RMS= 0.28978E-04 Markov E=    -62.31092413     t=       81.8
 GROUPROTATION> Rotating group COO by    -177.8940103874988     
 GROUPROTATION> Rotating group AMIDE by    -109.2531122110599     
 GROUPROTATION> Rotating group CH2CH31 by     1.727662685756712     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.10295335411531     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.5529127626634     
Qu        593 E=      -54.0621756666 steps=  241 RMS= 0.74994E-04 Markov E=    -60.72967335     t=       81.9
 GROUPROTATION> Rotating group COO by     117.1693862463040     
 GROUPROTATION> Rotating group NH2 by    -174.8777972272322     
Qu        594 E=      -54.4420467466 steps=  244 RMS= 0.32669E-04 Markov E=    -54.06217567     t=       82.1
 GROUPROTATION> Rotating group COO by     179.7448008824663     
 GROUPROTATION> Rotating group NH2 by    -54.16088085621377     
 GROUPROTATION> Rotating group AMIDE by    -144.6420332319995     
 GROUPROTATION> Rotating group 2CH2CH3 by    -20.24240036463768     
 GROUPROTATION> Rotating group O2CH2CH3 by     100.2696880143157     
Qu        595 E=      -60.3542075096 steps=  301 RMS= 0.73901E-04 Markov E=    -54.44204675     t=       82.2
 GROUPROTATION> Rotating group NH2 by     129.3337029094204     
 GROUPROTATION> Rotating group AMIDE by   -0.3384649796151074     
Qu        596 E=      -59.6733792675 steps=  220 RMS= 0.24769E-04 Markov E=    -60.35420751     t=       82.4
 GROUPROTATION> Rotating group COO by    -96.71582671845707     
 GROUPROTATION> Rotating group NH2 by     14.83112522556324     
 GROUPROTATION> Rotating group AMIDE by    -126.7231851522426     
Qu        597 E=      -58.2378214238 steps=  260 RMS= 0.28053E-04 Markov E=    -60.35420751     t=       82.5
 GROUPROTATION> Rotating group COO by    -111.7803850777127     
 GROUPROTATION> Rotating group AMIDE by    -87.97930050726367     
 GROUPROTATION> Rotating group CH2CH31 by    -135.4069426129291     
Qu        598 E=      -62.7234703578 steps=  263 RMS= 0.46739E-04 Markov E=    -60.35420751     t=       82.7
 GROUPROTATION> Rotating group COO by     72.84515914587489     
 GROUPROTATION> Rotating group NH2 by     28.83353033713917     
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.08833659348500     
 GROUPROTATION> Rotating group O2CH2CH3 by    -4.783585455223900     
Qu        599 E=      -62.7234702488 steps=  224 RMS= 0.63349E-04 Markov E=    -62.72347036     t=       82.8
 GROUPROTATION> Rotating group COO by     145.7709986178401     
 GROUPROTATION> Rotating group 2CH2CH3 by     104.5710094017937     
Qu        600 E=      -61.4382448313 steps=  250 RMS= 0.44203E-04 Markov E=    -62.72347025     t=       82.9
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -134.1217377780211     
 GROUPROTATION> Rotating group AMIDE by    -147.4817109610388     
 GROUPROTATION> Rotating group CH2CH31 by     85.29203647522976     
Qu        601 E=      -57.7093061422 steps=  246 RMS= 0.71052E-04 Markov E=    -61.43824483     t=       83.1
 GROUPROTATION> Rotating group COO by     6.045051682701352     
 GROUPROTATION> Rotating group NH2 by     162.6094684645658     
Qu        602 E=      -60.7456282815 steps=  207 RMS= 0.66348E-04 Markov E=    -61.43824483     t=       83.2
 GROUPROTATION> Rotating group COO by     123.9796863257215     
 GROUPROTATION> Rotating group NH2 by     7.866173002733633     
 GROUPROTATION> Rotating group AMIDE by     147.2052850994149     
Qu        603 E=      -59.2154245844 steps=  228 RMS= 0.25462E-04 Markov E=    -61.43824483     t=       83.3
 GROUPROTATION> Rotating group NH2 by     96.93524701339784     
 GROUPROTATION> Rotating group CH2CH31 by     103.2106336437783     
 GROUPROTATION> Rotating group 2CH2CH3 by     2.924030328740370     
 GROUPROTATION> Rotating group O2CH2CH3 by    -19.83650827347640     
Qu        604 E=      -59.2072028985 steps=  257 RMS= 0.37850E-04 Markov E=    -61.43824483     t=       83.5
 GROUPROTATION> Rotating group NH2 by     73.89305834148141     
 GROUPROTATION> Rotating group CH2CH32 by    -61.64874307519612     
Qu        605 E=      -60.6039558755 steps=  280 RMS= 0.80107E-04 Markov E=    -61.43824483     t=       83.6
 GROUPROTATION> Rotating group COO by     159.8955904698654     
 GROUPROTATION> Rotating group NH2 by    -37.42384004944712     
 GROUPROTATION> Rotating group AMIDE by    -6.195774271009924     
 GROUPROTATION> Rotating group CH2CH32 by    -157.1086954802239     
Qu        606 E=      -61.2238427879 steps=  203 RMS= 0.92468E-04 Markov E=    -61.43824483     t=       83.7
 GROUPROTATION> Rotating group NH2 by     37.32827021630199     
 GROUPROTATION> Rotating group CH2CH31 by    -47.32707279345012     
 GROUPROTATION> Rotating group 2CH2CH3 by    -5.901958254284771     
 GROUPROTATION> Rotating group O2CH2CH3 by    -173.1646703658407     
Qu        607 E=      -59.4384244571 steps=  305 RMS= 0.70729E-04 Markov E=    -61.43824483     t=       83.9
 GROUPROTATION> Rotating group COO by     67.02705536607010     
 GROUPROTATION> Rotating group AMIDE by     125.8447472303266     
Qu        608 E=      -59.2154240274 steps=  238 RMS= 0.45927E-04 Markov E=    -61.43824483     t=       84.1
 GROUPROTATION> Rotating group COO by    -89.49956327136938     
 GROUPROTATION> Rotating group NH2 by    -64.50619098977785     
 GROUPROTATION> Rotating group CH2CH31 by     87.96565731974729     
Qu        609 E=      -60.1659257332 steps=  246 RMS= 0.77439E-04 Markov E=    -61.43824483     t=       84.2
 GROUPROTATION> Rotating group AMIDE by    -114.6641734426841     
 GROUPROTATION> Rotating group CH2CH31 by    -148.9871099271133     
 GROUPROTATION> Rotating group O2CH2CH3 by     67.14527916113300     
Qu        610 E=      -60.1738598469 steps=  327 RMS= 0.87866E-04 Markov E=    -61.43824483     t=       84.4
 GROUPROTATION> Rotating group COO by    -53.37826924649803     
 GROUPROTATION> Rotating group NH2 by    -20.00827860982665     
 GROUPROTATION> Rotating group AMIDE by    -48.62993902642386     
 GROUPROTATION> Rotating group CH2CH31 by    -59.78697163075136     
 GROUPROTATION> Rotating group CH2CH32 by    -138.1051529241575     
 GROUPROTATION> Rotating group 2CH2CH3 by    -24.23558536271094     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.6028007172704     
Qu        611 E=      -61.3292772293 steps=  248 RMS= 0.80905E-04 Markov E=    -61.43824483     t=       84.5
 GROUPROTATION> Rotating group COO by     115.1007665698619     
 GROUPROTATION> Rotating group AMIDE by     170.9367670501537     
 GROUPROTATION> Rotating group CH2CH31 by    -19.36694381993702     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.89037364049726     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.6802432254320     
Qu        612 E=      -61.7474181056 steps=  271 RMS= 0.80398E-04 Markov E=    -61.32927723     t=       84.7
 GROUPROTATION> Rotating group COO by     60.50739648540051     
 GROUPROTATION> Rotating group NH2 by    -24.60541747273187     
 GROUPROTATION> Rotating group AMIDE by     78.64573350785577     
Qu        613 E=      -61.7474181072 steps=  264 RMS= 0.48947E-04 Markov E=    -61.74741811     t=       84.8
 GROUPROTATION> Rotating group COO by     175.9704287938167     
 GROUPROTATION> Rotating group NH2 by    -61.55402348032614     
 GROUPROTATION> Rotating group AMIDE by     90.48958202289289     
 GROUPROTATION> Rotating group CH2CH31 by    -165.9796962219110     
 GROUPROTATION> Rotating group CH2CH32 by    -133.7869167998806     
Qu        614 E=      -62.6408157471 steps=  264 RMS= 0.61283E-04 Markov E=    -61.74741811     t=       85.0
 GROUPROTATION> Rotating group NH2 by     158.3709394390009     
 GROUPROTATION> Rotating group AMIDE by    -153.3834351974232     
 GROUPROTATION> Rotating group CH2CH31 by    -18.53186218182375     
 GROUPROTATION> Rotating group CH2CH32 by    -73.74489014913782     
Qu        615 E=      -59.7578176231 steps=  236 RMS= 0.36703E-04 Markov E=    -62.64081575     t=       85.1
 GROUPROTATION> Rotating group COO by    -39.24120189639377     
 GROUPROTATION> Rotating group NH2 by    -83.94684280113522     
 GROUPROTATION> Rotating group AMIDE by    -178.0152632532690     
 GROUPROTATION> Rotating group CH2CH31 by     157.3114437457874     
Qu        616 E=      -57.4055105870 steps=  239 RMS= 0.78072E-04 Markov E=    -62.64081575     t=       85.2
 GROUPROTATION> Rotating group COO by    -132.7010816284962     
 GROUPROTATION> Rotating group NH2 by     43.31477367978290     
Qu        617 E=      -62.6408162669 steps=  222 RMS= 0.26466E-04 Markov E=    -62.64081575     t=       85.4
 GROUPROTATION> Rotating group COO by    -25.48210597204589     
 GROUPROTATION> Rotating group AMIDE by     99.23612197709059     
 GROUPROTATION> Rotating group CH2CH31 by    -46.51443469024181     
 GROUPROTATION> Rotating group O2CH2CH3 by     172.3807511693479     
Qu        618 E=      -54.7501326416 steps=  249 RMS= 0.59368E-04 Markov E=    -62.64081627     t=       85.5
 GROUPROTATION> Rotating group COO by    -39.29250633733328     
 GROUPROTATION> Rotating group AMIDE by     105.3495119134018     
Qu        619 E=      -62.6408162877 steps=  247 RMS= 0.48827E-04 Markov E=    -62.64081627     t=       85.6
 GROUPROTATION> Rotating group COO by    -120.9966921269640     
 GROUPROTATION> Rotating group NH2 by    -8.866759311844330     
 GROUPROTATION> Rotating group CH2CH32 by    -169.0590378932185     
 GROUPROTATION> Rotating group 2CH2CH3 by     15.80854862487126     
Qu        620 E=      -62.3200119261 steps=  235 RMS= 0.63470E-04 Markov E=    -62.64081629     t=       85.8
 GROUPROTATION> Rotating group COO by     22.60876430753241     
 GROUPROTATION> Rotating group NH2 by    -31.89241099195692     
 GROUPROTATION> Rotating group CH2CH32 by     41.94798094686508     
Qu        621 E=      -62.6408162888 steps=  231 RMS= 0.37329E-04 Markov E=    -62.64081629     t=       85.9
 GROUPROTATION> Rotating group NH2 by     11.88428238928595     
 GROUPROTATION> Rotating group CH2CH32 by    -158.8878067964818     
 GROUPROTATION> Rotating group 2CH2CH3 by    -3.628839668553673     
Qu        622 E=      -62.3200125227 steps=  228 RMS= 0.37723E-04 Markov E=    -62.64081629     t=       86.0
 GROUPROTATION> Rotating group COO by    -43.39742284364871     
 GROUPROTATION> Rotating group NH2 by    -125.7571463465874     
 GROUPROTATION> Rotating group AMIDE by    -121.0593174618097     
 GROUPROTATION> Rotating group CH2CH31 by    -147.9606034589916     
 GROUPROTATION> Rotating group CH2CH32 by     28.02590576042729     
 GROUPROTATION> Rotating group 2CH2CH3 by    -71.89374598260680     
Qu        623 E=      -57.0240665200 steps=  283 RMS= 0.75797E-04 Markov E=    -62.32001252     t=       86.2
 GROUPROTATION> Rotating group NH2 by    -94.79482563955311     
 GROUPROTATION> Rotating group CH2CH32 by    -153.3149418647410     
 GROUPROTATION> Rotating group O2CH2CH3 by     91.33111955790822     
Qu        624 E=      -62.1528780671 steps=  280 RMS= 0.51577E-04 Markov E=    -62.32001252     t=       86.3
 GROUPROTATION> Rotating group COO by    -113.6558108637755     
 GROUPROTATION> Rotating group NH2 by     161.8021076186706     
 GROUPROTATION> Rotating group O2CH2CH3 by    -166.2317498364874     
Qu        625 E=      -60.4423949292 steps=  221 RMS= 0.76866E-04 Markov E=    -62.15287807     t=       86.5
 GROUPROTATION> Rotating group CH2CH31 by    -97.86275185748445     
 GROUPROTATION> Rotating group CH2CH32 by     62.55281079728930     
Qu        626 E=      -63.4089884979 steps=  317 RMS= 0.70479E-04 Markov E=    -60.44239493     t=       86.6
 GROUPROTATION> Rotating group COO by    -152.7600293968642     
 GROUPROTATION> Rotating group AMIDE by    -83.51082710084222     
 GROUPROTATION> Rotating group O2CH2CH3 by     65.30391365324978     
Qu        627 E=      -60.7794916336 steps=  302 RMS= 0.37972E-04 Markov E=    -63.40898850     t=       86.8
 GROUPROTATION> Rotating group COO by     41.28146506985361     
 GROUPROTATION> Rotating group NH2 by     158.4770778950949     
 GROUPROTATION> Rotating group AMIDE by     27.51271571554589     
Qu        628 E=      -63.0028006887 steps=  218 RMS= 0.64589E-04 Markov E=    -63.40898850     t=       86.9
 GROUPROTATION> Rotating group COO by     73.43612508536356     
 GROUPROTATION> Rotating group NH2 by     168.8215220670651     
 GROUPROTATION> Rotating group AMIDE by    -76.03267509358184     
 GROUPROTATION> Rotating group CH2CH31 by    -123.5303523689882     
 GROUPROTATION> Rotating group CH2CH32 by     83.45820088042592     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.2946308426566     
Qu        629 E=      -61.7474409913 steps=  314 RMS= 0.85017E-04 Markov E=    -63.00280069     t=       87.1
 GROUPROTATION> Rotating group COO by     178.4879286852551     
 GROUPROTATION> Rotating group CH2CH31 by   -0.4651144327626744     
 GROUPROTATION> Rotating group CH2CH32 by    -101.9417744740366     
Qu        630 E=      -61.7301842660 steps=  212 RMS= 0.36892E-04 Markov E=    -61.74744099     t=       87.2
 GROUPROTATION> Rotating group COO by     48.37778852280942     
 GROUPROTATION> Rotating group NH2 by     18.18560771358740     
Qu        631 E=      -61.7301842320 steps=  209 RMS= 0.26919E-04 Markov E=    -61.73018427     t=       87.4
 GROUPROTATION> Rotating group COO by    -89.96720698421539     
 GROUPROTATION> Rotating group AMIDE by    -122.6547129759656     
Qu        632 E=      -59.1628467409 steps=  249 RMS= 0.91904E-04 Markov E=    -61.73018423     t=       87.5
 GROUPROTATION> Rotating group NH2 by     166.5964117745186     
 GROUPROTATION> Rotating group AMIDE by     56.88542450758948     
 GROUPROTATION> Rotating group CH2CH31 by     121.4069085024832     
 GROUPROTATION> Rotating group CH2CH32 by    -81.23412018947090     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.23783925556041     
Qu        633 E=      -59.4020691082 steps=  243 RMS= 0.74477E-04 Markov E=    -59.16284674     t=       87.6
 GROUPROTATION> Rotating group COO by     81.93046217750036     
 GROUPROTATION> Rotating group NH2 by    -85.70508456299652     
 GROUPROTATION> Rotating group AMIDE by    -86.94898940324374     
 GROUPROTATION> Rotating group CH2CH31 by    -173.1801475883575     
 GROUPROTATION> Rotating group CH2CH32 by    -73.09818275900079     
Qu        634 E=      -61.7474415875 steps=  296 RMS= 0.58251E-04 Markov E=    -59.40206911     t=       87.8
 GROUPROTATION> Rotating group CH2CH31 by    -159.6553919039980     
 GROUPROTATION> Rotating group CH2CH32 by     54.10934529431858     
Qu        635 E=      -62.7253739442 steps=  233 RMS= 0.87095E-04 Markov E=    -61.74744159     t=       87.9
 GROUPROTATION> Rotating group COO by    -54.48939367270950     
 GROUPROTATION> Rotating group AMIDE by    -82.93282429839576     
Qu        636 E=      -60.0479977962 steps=  268 RMS= 0.83646E-04 Markov E=    -62.72537394     t=       88.1
 GROUPROTATION> Rotating group AMIDE by    -115.6774782963108     
 GROUPROTATION> Rotating group CH2CH31 by    -94.70958798970101     
 GROUPROTATION> Rotating group CH2CH32 by     52.98227730469218     
Qu        637 E=      -57.3767944986 steps=  244 RMS= 0.79807E-04 Markov E=    -62.72537394     t=       88.2
 GROUPROTATION> Rotating group COO by    -57.47784054043490     
 GROUPROTATION> Rotating group CH2CH31 by     117.5404040544278     
 GROUPROTATION> Rotating group 2CH2CH3 by    -171.7582327937464     
Qu        638 E=      -59.0136720312 steps=  318 RMS= 0.88823E-04 Markov E=    -62.72537394     t=       88.4
 GROUPROTATION> Rotating group COO by    -112.4093641165593     
 GROUPROTATION> Rotating group NH2 by     167.1901239051666     
Qu        639 E=      -62.1701816311 steps=  235 RMS= 0.47578E-04 Markov E=    -62.72537394     t=       88.5
 GROUPROTATION> Rotating group 2CH2CH3 by    -73.44067808617496     
Qu        640 E=      -62.3200125231 steps=  304 RMS= 0.39220E-04 Markov E=    -62.72537394     t=       88.7
 GROUPROTATION> Rotating group NH2 by     112.8743422279342     
 GROUPROTATION> Rotating group AMIDE by     56.83928224288332     
 GROUPROTATION> Rotating group CH2CH32 by    -63.39822024377520     
 GROUPROTATION> Rotating group 2CH2CH3 by     42.72312590725713     
Qu        641 E=      -61.9911844879 steps=  326 RMS= 0.96132E-04 Markov E=    -62.32001252     t=       88.9
 GROUPROTATION> Rotating group COO by     86.31605084654298     
 GROUPROTATION> Rotating group AMIDE by    -110.4452388700329     
 GROUPROTATION> Rotating group CH2CH31 by    -102.8260272471032     
 GROUPROTATION> Rotating group CH2CH32 by    -132.5014869434350     
Qu        642 E=      -60.8842948971 steps=  275 RMS= 0.78045E-04 Markov E=    -61.99118449     t=       89.1
 GROUPROTATION> Rotating group COO by    -107.6353247282749     
 GROUPROTATION> Rotating group NH2 by     120.0813058938810     
 GROUPROTATION> Rotating group CH2CH32 by     8.164785886627062     
 GROUPROTATION> Rotating group O2CH2CH3 by     146.9922859436787     
Qu        643 E=      -55.7448546703 steps=  236 RMS= 0.99289E-04 Markov E=    -60.88429490     t=       89.2
 GROUPROTATION> Rotating group COO by    -6.564929301286160     
 GROUPROTATION> Rotating group 2CH2CH3 by     128.1463303916463     
 GROUPROTATION> Rotating group O2CH2CH3 by     135.7513933424480     
Qu        644 E=      -58.0576303664 steps=  281 RMS= 0.42846E-04 Markov E=    -55.74485467     t=       89.4
 GROUPROTATION> Rotating group COO by     40.23881290925581     
 GROUPROTATION> Rotating group CH2CH31 by    -118.6785191761536     
Qu        645 E=      -58.1222294085 steps=  220 RMS= 0.46640E-04 Markov E=    -58.05763037     t=       89.5
 GROUPROTATION> Rotating group COO by    -138.7089226222089     
 GROUPROTATION> Rotating group NH2 by     164.7215497110230     
 GROUPROTATION> Rotating group AMIDE by    -90.28852766098079     
 GROUPROTATION> Rotating group CH2CH31 by    -82.07378954469037     
 GROUPROTATION> Rotating group O2CH2CH3 by     24.49806148488276     
Qu        646 E=      -60.0154295275 steps=  279 RMS= 0.48942E-04 Markov E=    -58.12222941     t=       89.6
 GROUPROTATION> Rotating group COO by    -140.2979276086248     
 GROUPROTATION> Rotating group CH2CH31 by    -47.46621224662440     
Qu        647 E=      -60.0154287634 steps=  217 RMS= 0.38463E-04 Markov E=    -60.01542953     t=       89.8
 GROUPROTATION> Rotating group COO by    -136.8911773863579     
 GROUPROTATION> Rotating group NH2 by     166.1532542453898     
 GROUPROTATION> Rotating group AMIDE by    -46.64539557722473     
 GROUPROTATION> Rotating group CH2CH32 by    -125.4659824222117     
 GROUPROTATION> Rotating group O2CH2CH3 by     74.84988667491119     
Qu        648 E=      -60.6399728653 steps=  292 RMS= 0.91283E-04 Markov E=    -60.01542876     t=       89.9
Qu        649 E=      -60.6399728653 steps=    0 RMS= 0.91283E-04 Markov E=    -60.63997287     t=       89.9
 GROUPROTATION> Rotating group COO by    -48.14171070922702     
 GROUPROTATION> Rotating group AMIDE by    -176.8187661781608     
 GROUPROTATION> Rotating group CH2CH32 by     22.68915862653690     
Qu        650 E=      -62.7509765260 steps=  226 RMS= 0.76105E-04 Markov E=    -60.63997287     t=       90.0
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -43.93197242142487     
Qu        651 E=      -62.7509765109 steps=  222 RMS= 0.23424E-04 Markov E=    -62.75097653     t=       90.2
 GROUPROTATION> Rotating group CH2CH31 by    -29.68078393564284     
 GROUPROTATION> Rotating group 2CH2CH3 by    -173.0062762413831     
Qu        652 E=      -61.1002006146 steps=  242 RMS= 0.46410E-04 Markov E=    -62.75097651     t=       90.3
 GROUPROTATION> Rotating group COO by    -27.74005939474252     
 GROUPROTATION> Rotating group NH2 by     58.29041309074642     
 GROUPROTATION> Rotating group AMIDE by     24.27016440193011     
 GROUPROTATION> Rotating group CH2CH31 by    -21.14294906022155     
Qu        653 E=      -62.7509765267 steps=  219 RMS= 0.31109E-04 Markov E=    -62.75097651     t=       90.4
 GROUPROTATION> Rotating group COO by    -23.11458338641768     
 GROUPROTATION> Rotating group AMIDE by     26.39821353231918     
 GROUPROTATION> Rotating group CH2CH32 by    -142.4385495930991     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.1124284075111     
Qu        654 E=      -59.5466341762 steps=  226 RMS= 0.77091E-04 Markov E=    -62.75097653     t=       90.5
 GROUPROTATION> Rotating group COO by    -120.4672377440206     
 GROUPROTATION> Rotating group NH2 by     152.5177352095014     
 GROUPROTATION> Rotating group CH2CH31 by     51.20935597054703     
 GROUPROTATION> Rotating group CH2CH32 by    -63.15000592922459     
 GROUPROTATION> Rotating group O2CH2CH3 by     173.8401431684016     
Qu        655 E=      -58.7285773185 steps=  256 RMS= 0.82101E-04 Markov E=    -62.75097653     t=       90.7
 GROUPROTATION> Rotating group COO by     135.5385829491190     
 GROUPROTATION> Rotating group AMIDE by    -31.65321320763188     
 GROUPROTATION> Rotating group CH2CH32 by     91.88070025189407     
 GROUPROTATION> Rotating group 2CH2CH3 by    -97.21865511268111     
Qu        656 E=      -63.1044420817 steps=  262 RMS= 0.42823E-04 Markov E=    -62.75097653     t=       90.8
 GROUPROTATION> Rotating group COO by     43.53578018489868     
 GROUPROTATION> Rotating group NH2 by    -79.09270653356981     
 GROUPROTATION> Rotating group AMIDE by     177.2153680292973     
 GROUPROTATION> Rotating group O2CH2CH3 by    -28.52113765789488     
Qu        657 E=      -60.6642804105 steps=  218 RMS= 0.57852E-04 Markov E=    -63.10444208     t=       91.0
 GROUPROTATION> Rotating group COO by     131.2734443394721     
 GROUPROTATION> Rotating group CH2CH31 by     160.7645122146295     
 GROUPROTATION> Rotating group 2CH2CH3 by     163.5448741179274     
Qu        658 E=      -58.4418364904 steps=  267 RMS= 0.95197E-04 Markov E=    -63.10444208     t=       91.1
 GROUPROTATION> Rotating group NH2 by     116.7676459539500     
 GROUPROTATION> Rotating group CH2CH32 by     150.2835226269152     
Qu        659 E=      -61.3272460827 steps=  229 RMS= 0.64851E-04 Markov E=    -63.10444208     t=       91.2
 GROUPROTATION> Rotating group AMIDE by    -107.4015901864635     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.9994958401701     
Qu        660 E=      -59.5808081667 steps=  303 RMS= 0.58172E-04 Markov E=    -61.32724608     t=       91.4
 GROUPROTATION> Rotating group COO by     48.27372867030036     
 GROUPROTATION> Rotating group NH2 by     69.71357215167295     
 GROUPROTATION> Rotating group O2CH2CH3 by    -9.708632199692605     
Qu        661 E=      -60.6462245993 steps=  242 RMS= 0.69674E-04 Markov E=    -59.58080817     t=       91.6
 GROUPROTATION> Rotating group NH2 by     87.56765180130343     
 GROUPROTATION> Rotating group AMIDE by     13.09214002615483     
 GROUPROTATION> Rotating group CH2CH31 by     87.12219423162834     
Qu        662 E=      -60.2679421681 steps=  277 RMS= 0.96454E-04 Markov E=    -60.64622460     t=       91.7
 GROUPROTATION> Rotating group COO by    -132.4084835793422     
 GROUPROTATION> Rotating group NH2 by    -2.342807344048310     
 GROUPROTATION> Rotating group CH2CH31 by     32.69619731695147     
Qu        663 E=      -60.2679427389 steps=  226 RMS= 0.66912E-04 Markov E=    -60.26794217     t=       91.8
 GROUPROTATION> Rotating group COO by     154.8878944856362     
 GROUPROTATION> Rotating group NH2 by     169.1946113209168     
 GROUPROTATION> Rotating group AMIDE by     3.029858435685235     
 GROUPROTATION> Rotating group CH2CH31 by     124.0681167931101     
Qu        664 E=      -58.0076398064 steps=  222 RMS= 0.89832E-04 Markov E=    -60.26794274     t=       92.0
 GROUPROTATION> Rotating group COO by    -67.26817218539738     
 GROUPROTATION> Rotating group NH2 by    -14.44739088105223     
Qu        665 E=      -60.2679427732 steps=  223 RMS= 0.51242E-04 Markov E=    -60.26794274     t=       92.1
 GROUPROTATION> Rotating group COO by    -67.51208613414053     
 GROUPROTATION> Rotating group NH2 by     130.2545058899212     
 GROUPROTATION> Rotating group CH2CH32 by     90.00093288501884     
Qu        666 E=      -56.9953897154 steps=  233 RMS= 0.35642E-04 Markov E=    -60.26794277     t=       92.2
Qu        667 E=      -60.2679427732 steps=    0 RMS= 0.51242E-04 Markov E=    -60.26794277     t=       92.2
 GROUPROTATION> Rotating group COO by     9.907543476067584     
 GROUPROTATION> Rotating group CH2CH31 by     112.6719238546930     
 GROUPROTATION> Rotating group CH2CH32 by     4.319136076261056     
Qu        668 E=      -58.6633199346 steps=  226 RMS= 0.84407E-04 Markov E=    -60.26794277     t=       92.3
 GROUPROTATION> Rotating group COO by     45.82825544316133     
 GROUPROTATION> Rotating group NH2 by    -6.382231714322413     
 GROUPROTATION> Rotating group CH2CH31 by    -5.064440279720843     
 GROUPROTATION> Rotating group O2CH2CH3 by    -32.47884549447761     
Qu        669 E=      -58.6633200548 steps=  234 RMS= 0.78635E-04 Markov E=    -58.66331993     t=       92.5
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.50189037946205     
 GROUPROTATION> Rotating group O2CH2CH3 by    -43.83350829647318     
Qu        670 E=      -61.4382452832 steps=  318 RMS= 0.96903E-04 Markov E=    -58.66332005     t=       92.7
 GROUPROTATION> Rotating group NH2 by     97.92385416037102     
 GROUPROTATION> Rotating group AMIDE by    -85.53120080701363     
Qu        671 E=      -60.7456291764 steps=  270 RMS= 0.28079E-04 Markov E=    -61.43824528     t=       92.8
 GROUPROTATION> Rotating group CH2CH32 by     150.9695792425117     
 GROUPROTATION> Rotating group O2CH2CH3 by    -145.7786190730707     
Qu        672 E=      -59.9513129413 steps=  332 RMS= 0.68809E-04 Markov E=    -60.74562918     t=       93.0
 GROUPROTATION> Rotating group COO by     59.49286679197569     
 GROUPROTATION> Rotating group NH2 by     34.30927854614821     
 GROUPROTATION> Rotating group AMIDE by    -62.38006426453468     
 GROUPROTATION> Rotating group CH2CH31 by    -113.0129844678902     
 GROUPROTATION> Rotating group CH2CH32 by     74.89355699961035     
 GROUPROTATION> Rotating group O2CH2CH3 by    -134.0679099842289     
Qu        673 E=      -61.6564516221 steps=  291 RMS= 0.59761E-04 Markov E=    -60.74562918     t=       93.2
 GROUPROTATION> Rotating group COO by     51.01261357673992     
Qu        674 E=      -61.6564512216 steps=  208 RMS= 0.78784E-04 Markov E=    -61.65645162     t=       93.3
 GROUPROTATION> Rotating group COO by     48.66888543024198     
 GROUPROTATION> Rotating group 2CH2CH3 by    -123.0196733315646     
Qu        675 E=      -57.5076596578 steps=  254 RMS= 0.39986E-04 Markov E=    -61.65645122     t=       93.4
 GROUPROTATION> Rotating group COO by    -22.88348178416420     
 GROUPROTATION> Rotating group NH2 by    -155.6559409082090     
 GROUPROTATION> Rotating group CH2CH32 by    -177.2631659208689     
Qu        676 E=      -61.9911844906 steps=  237 RMS= 0.53785E-04 Markov E=    -61.65645122     t=       93.5
 GROUPROTATION> Rotating group COO by    -145.7726362052769     
 GROUPROTATION> Rotating group CH2CH31 by    -7.832549659750505     
 GROUPROTATION> Rotating group CH2CH32 by    -1.397119938301250     
Qu        677 E=      -61.9911839978 steps=  215 RMS= 0.49985E-04 Markov E=    -61.99118449     t=       93.7
 GROUPROTATION> Rotating group COO by     173.9036302179843     
 GROUPROTATION> Rotating group NH2 by     37.42332655386619     
 GROUPROTATION> Rotating group AMIDE by    -91.13855287274953     
 GROUPROTATION> Rotating group CH2CH31 by     84.79463246433366     
 GROUPROTATION> Rotating group CH2CH32 by     173.1557925818279     
Qu        678 E=      -60.6642532461 steps=  273 RMS= 0.42283E-04 Markov E=    -61.99118400     t=       93.8
 GROUPROTATION> Rotating group COO by    -96.67719195129879     
 GROUPROTATION> Rotating group NH2 by     11.20280568430296     
 GROUPROTATION> Rotating group CH2CH32 by    -156.0205851967625     
 GROUPROTATION> Rotating group 2CH2CH3 by     50.79263477365202     
Qu        679 E=      -62.7234694727 steps=  246 RMS= 0.89146E-04 Markov E=    -60.66425325     t=       94.0
Qu        680 E=      -62.7234694727 steps=    0 RMS= 0.89146E-04 Markov E=    -62.72346947     t=       94.0
 GROUPROTATION> Rotating group COO by    -167.1263829909490     
 GROUPROTATION> Rotating group NH2 by     143.2870543360918     
 GROUPROTATION> Rotating group 2CH2CH3 by    -29.02194282627644     
Qu        681 E=      -62.0126172479 steps=  246 RMS= 0.47057E-04 Markov E=    -62.72346947     t=       94.1
 GROUPROTATION> Rotating group NH2 by    -108.1223011381422     
Qu        682 E=      -62.7234697141 steps=  188 RMS= 0.98385E-04 Markov E=    -62.01261725     t=       94.2
 GROUPROTATION> Rotating group COO by    -25.45507895978565     
 GROUPROTATION> Rotating group NH2 by     61.62068143668492     
 GROUPROTATION> Rotating group AMIDE by     3.131628211019892     
Qu        683 E=      -62.7234703398 steps=  229 RMS= 0.74296E-04 Markov E=    -62.72346971     t=       94.3
 GROUPROTATION> Rotating group COO by    -147.3716655155359     
 GROUPROTATION> Rotating group NH2 by     94.49615009117488     
 GROUPROTATION> Rotating group O2CH2CH3 by    -41.15469048019996     
Qu        684 E=      -62.0126166371 steps=  270 RMS= 0.46366E-04 Markov E=    -62.72347034     t=       94.5
 GROUPROTATION> Rotating group COO by    -41.61564468798217     
 GROUPROTATION> Rotating group NH2 by    -165.4301905757895     
 GROUPROTATION> Rotating group CH2CH32 by    -3.434413214206407     
Qu        685 E=      -63.1438189149 steps=  238 RMS= 0.77791E-04 Markov E=    -62.72347034     t=       94.6
 GROUPROTATION> Rotating group CH2CH31 by     82.65627417224087     
 GROUPROTATION> Rotating group CH2CH32 by    -134.9907210251491     
 GROUPROTATION> Rotating group 2CH2CH3 by     140.1612022982290     
Qu        686 E=      -61.7018483737 steps=  327 RMS= 0.63244E-04 Markov E=    -63.14381891     t=       94.8
 GROUPROTATION> Rotating group COO by    -15.54617127209331     
 GROUPROTATION> Rotating group NH2 by     80.67210993521306     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.02032953620128     
Qu        687 E=      -61.2107973219 steps=  209 RMS= 0.61524E-04 Markov E=    -61.70184837     t=       94.9
 GROUPROTATION> Rotating group COO by    -54.15661699310256     
 GROUPROTATION> Rotating group AMIDE by     21.32989012417413     
 GROUPROTATION> Rotating group CH2CH31 by    -125.7825211750665     
Qu        688 E=      -61.2238429570 steps=  208 RMS= 0.82845E-04 Markov E=    -61.21079732     t=       95.0
 GROUPROTATION> Rotating group COO by    -91.79097089756232     
 GROUPROTATION> Rotating group AMIDE by     4.397340369058247     
 GROUPROTATION> Rotating group CH2CH31 by    -19.48535161577936     
Qu        689 E=      -61.2238423454 steps=  228 RMS= 0.86561E-04 Markov E=    -61.22384296     t=       95.2
 GROUPROTATION> Rotating group COO by    -114.2513411574014     
 GROUPROTATION> Rotating group NH2 by    -117.8104861107271     
 GROUPROTATION> Rotating group AMIDE by     63.65335048041835     
Qu        690 E=      -61.7301842591 steps=  254 RMS= 0.65761E-04 Markov E=    -61.22384235     t=       95.3
 GROUPROTATION> Rotating group CH2CH31 by    -173.1821749950666     
Qu        691 E=      -62.3405990030 steps=  238 RMS= 0.39965E-04 Markov E=    -61.73018426     t=       95.4
 GROUPROTATION> Rotating group COO by     177.6420650442546     
Qu        692 E=      -62.3405980121 steps=  141 RMS= 0.97079E-04 Markov E=    -62.34059900     t=       95.5
 GROUPROTATION> Rotating group CH2CH31 by     22.29705399369131     
Qu        693 E=      -62.3405981908 steps=  207 RMS= 0.69949E-04 Markov E=    -62.34059801     t=       95.6
 GROUPROTATION> Rotating group NH2 by     144.7400111657102     
 GROUPROTATION> Rotating group AMIDE by    -175.7062394095845     
 GROUPROTATION> Rotating group CH2CH32 by    -157.7199260572248     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.68717143840402     
 GROUPROTATION> Rotating group O2CH2CH3 by    -104.9879977127475     
Qu        694 E=      -58.9643431502 steps=  241 RMS= 0.43660E-04 Markov E=    -62.34059819     t=       95.8
 GROUPROTATION> Rotating group COO by     111.8649232857155     
 GROUPROTATION> Rotating group NH2 by    -50.60316065883009     
 GROUPROTATION> Rotating group CH2CH31 by    -115.3769144970553     
 GROUPROTATION> Rotating group CH2CH32 by     82.82530015277815     
Qu        695 E=      -60.1659257332 steps=  240 RMS= 0.47550E-04 Markov E=    -62.34059819     t=       95.9
 GROUPROTATION> Rotating group NH2 by     153.0906346770653     
 GROUPROTATION> Rotating group AMIDE by     7.922711241687605     
 GROUPROTATION> Rotating group CH2CH31 by    -53.04064286477589     
 GROUPROTATION> Rotating group 2CH2CH3 by     129.8410858900448     
Qu        696 E=      -60.0752331914 steps=  234 RMS= 0.74005E-04 Markov E=    -62.34059819     t=       96.0
 GROUPROTATION> Rotating group COO by    -125.6340435171314     
 GROUPROTATION> Rotating group NH2 by    -98.57548658366501     
Qu        697 E=      -61.1557301025 steps=  213 RMS= 0.70801E-04 Markov E=    -62.34059819     t=       96.1
 GROUPROTATION> Rotating group COO by    -71.51552348527269     
 GROUPROTATION> Rotating group O2CH2CH3 by     60.60177383468534     
Qu        698 E=      -62.3405983418 steps=  278 RMS= 0.60394E-04 Markov E=    -62.34059819     t=       96.3
 GROUPROTATION> Rotating group COO by     176.1108068140527     
 GROUPROTATION> Rotating group NH2 by    -81.97934751106337     
 GROUPROTATION> Rotating group AMIDE by    -124.5412629622354     
 GROUPROTATION> Rotating group CH2CH32 by     4.184767764511439     
 GROUPROTATION> Rotating group 2CH2CH3 by    -1.786979125767214     
 GROUPROTATION> Rotating group O2CH2CH3 by     30.63822453459867     
Qu        699 E=      -59.0181695678 steps=  241 RMS= 0.65865E-04 Markov E=    -62.34059834     t=       96.4
 GROUPROTATION> Rotating group COO by    -127.2558282050524     
 GROUPROTATION> Rotating group NH2 by    -129.3896073395111     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.85438856062457     
Qu        700 E=      -60.2046871866 steps=  283 RMS= 0.53177E-04 Markov E=    -62.34059834     t=       96.6
Acceptance ratio for previous     50 steps=  0.7000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group AMIDE by    -82.84472209651334     
 GROUPROTATION> Rotating group CH2CH32 by     171.0762362038932     
Qu        701 E=      -62.1528780650 steps=  324 RMS= 0.93911E-04 Markov E=    -60.20468719     t=       96.8
 GROUPROTATION> Rotating group NH2 by     81.49614010915859     
 GROUPROTATION> Rotating group AMIDE by     102.5869113400091     
 GROUPROTATION> Rotating group CH2CH31 by    -31.70730693017908     
Qu        702 E=      -63.2946147259 steps=  252 RMS= 0.45909E-04 Markov E=    -62.15287806     t=       97.0
 GROUPROTATION> Rotating group CH2CH31 by     51.98392650281305     
Qu        703 E=      -63.2946147248 steps=  233 RMS= 0.81150E-04 Markov E=    -63.29461473     t=       97.1
 GROUPROTATION> Rotating group NH2 by     60.45741237378750     
 GROUPROTATION> Rotating group O2CH2CH3 by    -83.31793595464285     
Qu        704 E=      -62.6408162877 steps=  297 RMS= 0.67378E-04 Markov E=    -63.29461472     t=       97.3
 GROUPROTATION> Rotating group COO by     54.32876655990994     
 GROUPROTATION> Rotating group AMIDE by     152.0488015192964     
 GROUPROTATION> Rotating group CH2CH32 by     163.9785021235489     
Qu        705 E=      -60.6642807598 steps=  240 RMS= 0.92455E-04 Markov E=    -62.64081629     t=       97.4
 GROUPROTATION> Rotating group COO by    -42.93856814776107     
 GROUPROTATION> Rotating group AMIDE by    -77.91920746726585     
 GROUPROTATION> Rotating group 2CH2CH3 by    -7.752157089827811     
Qu        706 E=      -62.6408161123 steps=  261 RMS= 0.72367E-04 Markov E=    -62.64081629     t=       97.5
 GROUPROTATION> Rotating group COO by    -18.33367173949007     
 GROUPROTATION> Rotating group NH2 by     5.847002543617492     
 GROUPROTATION> Rotating group AMIDE by    -47.38365259435194     
Qu        707 E=      -62.6408161882 steps=  236 RMS= 0.66098E-04 Markov E=    -62.64081611     t=       97.7
 GROUPROTATION> Rotating group COO by    -145.7369275312579     
 GROUPROTATION> Rotating group NH2 by    -15.16824108776374     
 GROUPROTATION> Rotating group AMIDE by     150.0009217697975     
 GROUPROTATION> Rotating group 2CH2CH3 by     77.66497392375685     
 GROUPROTATION> Rotating group O2CH2CH3 by     61.16748509048841     
Qu        708 E=      -60.5236307686 steps=  242 RMS= 0.57108E-04 Markov E=    -62.64081619     t=       97.8
 GROUPROTATION> Rotating group AMIDE by    -74.55217786411912     
 GROUPROTATION> Rotating group CH2CH31 by    -130.4708397337763     
 GROUPROTATION> Rotating group CH2CH32 by     136.3858288546809     
 GROUPROTATION> Rotating group O2CH2CH3 by     163.5770025707270     
Qu        709 E=      -55.8124873908 steps=  276 RMS= 0.69798E-04 Markov E=    -60.52363077     t=       98.0
 GROUPROTATION> Rotating group COO by     56.10807661658095     
 GROUPROTATION> Rotating group NH2 by    -22.97830238537683     
 GROUPROTATION> Rotating group CH2CH32 by     165.9218478527332     
 GROUPROTATION> Rotating group 2CH2CH3 by    -155.6070163974300     
Qu        710 E=      -58.0711041978 steps=  348 RMS= 0.83096E-04 Markov E=    -60.52363077     t=       98.2
 GROUPROTATION> Rotating group CH2CH31 by     129.0446639730326     
 GROUPROTATION> Rotating group CH2CH32 by    -134.4489144954101     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.6637412384024     
Qu        711 E=      -56.1881063414 steps=  213 RMS= 0.63329E-04 Markov E=    -60.52363077     t=       98.3
 GROUPROTATION> Rotating group NH2 by    -50.57346911934711     
 GROUPROTATION> Rotating group AMIDE by    -19.73241419932053     
 GROUPROTATION> Rotating group CH2CH31 by     112.4172212679040     
 GROUPROTATION> Rotating group CH2CH32 by     103.2433880011407     
Qu        712 E=      -55.9621679977 steps=  208 RMS= 0.31121E-04 Markov E=    -56.18810634     t=       98.4
 GROUPROTATION> Rotating group COO by     32.19513336796252     
 GROUPROTATION> Rotating group NH2 by     147.8973823499986     
 GROUPROTATION> Rotating group CH2CH31 by     23.06965882623002     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.8157741337129     
Qu        713 E=      -56.5823899058 steps=  222 RMS= 0.93570E-04 Markov E=    -55.96216800     t=       98.5
 GROUPROTATION> Rotating group COO by    -27.41210270902277     
 GROUPROTATION> Rotating group CH2CH31 by     129.1539760737083     
 GROUPROTATION> Rotating group CH2CH32 by     71.67670843811507     
 GROUPROTATION> Rotating group 2CH2CH3 by     48.78372359443662     
Qu        714 E=      -58.7514444279 steps=  223 RMS= 0.63834E-04 Markov E=    -56.58238991     t=       98.7
 GROUPROTATION> Rotating group NH2 by    -55.97106535474127     
 GROUPROTATION> Rotating group 2CH2CH3 by    -130.0411814890234     
Qu        715 E=      -55.1543929716 steps=  251 RMS= 0.42964E-04 Markov E=    -58.75144443     t=       98.8
 GROUPROTATION> Rotating group NH2 by     83.55862081204813     
 GROUPROTATION> Rotating group CH2CH31 by     14.05053044510396     
 GROUPROTATION> Rotating group CH2CH32 by     89.05660693414255     
Qu        716 E=      -53.8686915514 steps=  224 RMS= 0.32578E-04 Markov E=    -58.75144443     t=       98.9
 GROUPROTATION> Rotating group COO by     23.68757492474983     
 GROUPROTATION> Rotating group NH2 by    -138.2715825175146     
Qu        717 E=      -58.4288737015 steps=  178 RMS= 0.78821E-04 Markov E=    -58.75144443     t=       99.0
 GROUPROTATION> Rotating group COO by    -5.941939226923267     
 GROUPROTATION> Rotating group NH2 by    -155.3659232729557     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.40405331088611     
Qu        718 E=      -57.3811791653 steps=  223 RMS= 0.28644E-04 Markov E=    -58.42887370     t=       99.1
 GROUPROTATION> Rotating group AMIDE by    -5.684437501765363     
 GROUPROTATION> Rotating group CH2CH31 by     48.41499071209354     
 GROUPROTATION> Rotating group 2CH2CH3 by     82.77231974917599     
Qu        719 E=      -56.0601920975 steps=  250 RMS= 0.24904E-04 Markov E=    -57.38117917     t=       99.3
 GROUPROTATION> Rotating group NH2 by    -103.7385500111450     
 GROUPROTATION> Rotating group CH2CH32 by    -78.74115240808413     
Qu        720 E=      -56.7598417136 steps=  213 RMS= 0.69555E-04 Markov E=    -56.06019210     t=       99.4
 GROUPROTATION> Rotating group COO by    -75.16041541150774     
 GROUPROTATION> Rotating group NH2 by     117.8514136654959     
 GROUPROTATION> Rotating group CH2CH31 by     138.4620782481398     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.99886026436647     
Qu        721 E=      -59.4929535645 steps=  287 RMS= 0.76826E-04 Markov E=    -56.75984171     t=       99.6
 GROUPROTATION> Rotating group CH2CH31 by    -44.81095629174756     
 GROUPROTATION> Rotating group CH2CH32 by    -24.42695635258911     
 GROUPROTATION> Rotating group 2CH2CH3 by     27.27516520901002     
 GROUPROTATION> Rotating group O2CH2CH3 by    -172.5424922473283     
Qu        722 E=      -56.4450301193 steps=  300 RMS= 0.64532E-04 Markov E=    -59.49295356     t=       99.7
Qu        723 E=      -59.4929535645 steps=    0 RMS= 0.76826E-04 Markov E=    -59.49295356     t=       99.7
 GROUPROTATION> Rotating group NH2 by     54.73800268050898     
 GROUPROTATION> Rotating group AMIDE by     45.40252159122764     
 GROUPROTATION> Rotating group 2CH2CH3 by     114.1422130848840     
Qu        724 E=      -59.0958297085 steps=  258 RMS= 0.68818E-04 Markov E=    -59.49295356     t=       99.9
 GROUPROTATION> Rotating group COO by    -68.91862351027191     
 GROUPROTATION> Rotating group NH2 by    -164.6457557103224     
 GROUPROTATION> Rotating group AMIDE by    -74.25437803168766     
 GROUPROTATION> Rotating group CH2CH32 by     141.8935557388987     
 GROUPROTATION> Rotating group 2CH2CH3 by    -154.7901857107089     
Qu        725 E=      -53.2245890803 steps=  277 RMS= 0.37613E-04 Markov E=    -59.49295356     t=      100.0
 GROUPROTATION> Rotating group COO by    -71.57229901780178     
 GROUPROTATION> Rotating group NH2 by    -73.12631313888819     
 GROUPROTATION> Rotating group CH2CH32 by     111.2621666579359     
Qu        726 E=      -58.6062562224 steps=  262 RMS= 0.33003E-04 Markov E=    -59.49295356     t=      100.2
 GROUPROTATION> Rotating group COO by    -124.8450208133027     
 GROUPROTATION> Rotating group AMIDE by     89.73146099465005     
 GROUPROTATION> Rotating group CH2CH31 by    -84.68703041249223     
Qu        727 E=      -62.3247273743 steps=  268 RMS= 0.69093E-04 Markov E=    -58.60625622     t=      100.3
 GROUPROTATION> Rotating group COO by    -176.2077639977548     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.66527268519825     
Qu        728 E=      -62.7509759487 steps=  281 RMS= 0.85269E-04 Markov E=    -62.32472737     t=      100.5
 GROUPROTATION> Rotating group COO by    -111.4756814341942     
 GROUPROTATION> Rotating group NH2 by    -150.3797666229674     
 GROUPROTATION> Rotating group CH2CH31 by     43.02331283154882     
 GROUPROTATION> Rotating group CH2CH32 by     25.86358197498393     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.185576865126389     
Qu        729 E=      -63.2946146067 steps=  235 RMS= 0.61330E-04 Markov E=    -62.75097595     t=      100.6
Qu        730 E=      -63.2946146067 steps=    0 RMS= 0.61330E-04 Markov E=    -63.29461461     t=      100.6
 GROUPROTATION> Rotating group COO by    -40.86078796003279     
 GROUPROTATION> Rotating group CH2CH31 by     83.76291404289455     
 GROUPROTATION> Rotating group CH2CH32 by     120.9236171832785     
Qu        731 E=      -61.7301838895 steps=  203 RMS= 0.97891E-04 Markov E=    -63.29461461     t=      100.7
 GROUPROTATION> Rotating group COO by    -131.1301391484215     
 GROUPROTATION> Rotating group CH2CH31 by     174.1922045483535     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.3470276477699     
 GROUPROTATION> Rotating group O2CH2CH3 by     153.1291663175384     
Qu        732 E=      -55.7878139353 steps=  204 RMS= 0.94569E-04 Markov E=    -61.73018389     t=      100.9
 GROUPROTATION> Rotating group AMIDE by    -91.66520686189685     
Qu        733 E=      -59.1628467502 steps=  257 RMS= 0.30453E-04 Markov E=    -61.73018389     t=      101.0
 GROUPROTATION> Rotating group COO by     47.08698029970493     
 GROUPROTATION> Rotating group NH2 by     144.4231337630654     
 GROUPROTATION> Rotating group CH2CH31 by    -17.42052553907127     
 GROUPROTATION> Rotating group O2CH2CH3 by     11.54105109696832     
Qu        734 E=      -61.2238430360 steps=  207 RMS= 0.95675E-04 Markov E=    -61.73018389     t=      101.1
 GROUPROTATION> Rotating group COO by    -114.2233167790700     
 GROUPROTATION> Rotating group NH2 by    -32.11295505765166     
 GROUPROTATION> Rotating group CH2CH31 by     142.8919545031301     
Qu        735 E=      -61.2107967464 steps=  228 RMS= 0.88515E-04 Markov E=    -61.22384304     t=      101.2
 GROUPROTATION> Rotating group NH2 by     132.9396870687998     
 GROUPROTATION> Rotating group AMIDE by     84.54464555882015     
Qu        736 E=      -60.5925592284 steps=  258 RMS= 0.66562E-04 Markov E=    -61.21079675     t=      101.4
 GROUPROTATION> Rotating group COO by     11.49092832986935     
 GROUPROTATION> Rotating group O2CH2CH3 by     73.90806478697020     
Qu        737 E=      -60.5925592271 steps=  281 RMS= 0.79649E-04 Markov E=    -60.59255923     t=      101.5
 GROUPROTATION> Rotating group COO by     108.3978399770757     
 GROUPROTATION> Rotating group AMIDE by     173.4359104210561     
 GROUPROTATION> Rotating group O2CH2CH3 by    -79.30878659488265     
Qu        738 E=      -59.6668958367 steps=  254 RMS= 0.63289E-04 Markov E=    -60.59255923     t=      101.7
 GROUPROTATION> Rotating group COO by     87.26534673829222     
 GROUPROTATION> Rotating group NH2 by     108.0198822485883     
 GROUPROTATION> Rotating group CH2CH31 by    -31.80807955909212     
 GROUPROTATION> Rotating group 2CH2CH3 by     144.8696301527793     
Qu        739 E=      -58.1380551267 steps=  348 RMS= 0.88244E-04 Markov E=    -59.66689584     t=      101.9
 GROUPROTATION> Rotating group COO by    -37.99618068657210     
 GROUPROTATION> Rotating group NH2 by     24.67054594013493     
 GROUPROTATION> Rotating group CH2CH31 by    -171.3046104131963     
 GROUPROTATION> Rotating group 2CH2CH3 by    -33.10409441638591     
Qu        740 E=      -56.6007806194 steps=  288 RMS= 0.55636E-04 Markov E=    -58.13805513     t=      102.1
 GROUPROTATION> Rotating group NH2 by     7.297417229683524     
 GROUPROTATION> Rotating group CH2CH31 by     54.05416026220271     
 GROUPROTATION> Rotating group CH2CH32 by     75.59501176398750     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.6657371835922     
Qu        741 E=      -51.7706841434 steps=  237 RMS= 0.89036E-04 Markov E=    -58.13805513     t=      102.2
 GROUPROTATION> Rotating group COO by    -9.476416313178699     
 GROUPROTATION> Rotating group CH2CH31 by     19.11810890423801     
Qu        742 E=      -58.1380550600 steps=  201 RMS= 0.61676E-04 Markov E=    -58.13805513     t=      102.3
 GROUPROTATION> Rotating group COO by    -86.01515887161628     
 GROUPROTATION> Rotating group NH2 by     112.8070569862345     
Qu        743 E=      -58.2806394660 steps=  232 RMS= 0.70346E-04 Markov E=    -58.13805506     t=      102.4
 GROUPROTATION> Rotating group COO by     163.3786823933868     
 GROUPROTATION> Rotating group NH2 by    -25.60570164009156     
 GROUPROTATION> Rotating group AMIDE by    -140.9906180957741     
 GROUPROTATION> Rotating group CH2CH31 by     138.0603851080033     
 GROUPROTATION> Rotating group O2CH2CH3 by     146.7255330936866     
Qu        744 E=      -55.6855943114 steps=  235 RMS= 0.94925E-04 Markov E=    -58.28063947     t=      102.6
 GROUPROTATION> Rotating group COO by     157.9421322936017     
 GROUPROTATION> Rotating group NH2 by     50.80108159906350     
Qu        745 E=      -58.2806388110 steps=  206 RMS= 0.35521E-04 Markov E=    -58.28063947     t=      102.7
 GROUPROTATION> Rotating group COO by     63.90549420607449     
 GROUPROTATION> Rotating group AMIDE by    -83.15657726034793     
 GROUPROTATION> Rotating group CH2CH31 by     152.7036491069110     
 GROUPROTATION> Rotating group CH2CH32 by     85.58602302687507     
 GROUPROTATION> Rotating group 2CH2CH3 by     153.4602484347197     
Qu        746 E=      -59.7578176230 steps=  292 RMS= 0.46855E-04 Markov E=    -58.28063881     t=      102.8
 GROUPROTATION> Rotating group COO by    -1.231431318637117     
 GROUPROTATION> Rotating group CH2CH32 by     91.37485221748024     
Qu        747 E=      -60.0542937885 steps=  218 RMS= 0.71545E-04 Markov E=    -59.75781762     t=      103.0
 GROUPROTATION> Rotating group COO by     116.9519963132979     
 GROUPROTATION> Rotating group NH2 by     46.98515447637535     
 GROUPROTATION> Rotating group CH2CH31 by     111.9516784909611     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.13943765197516     
Qu        748 E=      -58.0215330283 steps=  291 RMS= 0.69977E-04 Markov E=    -60.05429379     t=      103.1
 GROUPROTATION> Rotating group COO by    -54.53495022998377     
 GROUPROTATION> Rotating group AMIDE by     108.6262174679112     
 GROUPROTATION> Rotating group CH2CH32 by    -157.8564670101806     
Qu        749 E=      -61.9911841232 steps=  258 RMS= 0.65104E-04 Markov E=    -60.05429379     t=      103.3
 GROUPROTATION> Rotating group COO by     47.03700696264566     
 GROUPROTATION> Rotating group AMIDE by    -104.2898097114638     
 GROUPROTATION> Rotating group O2CH2CH3 by     154.2119130194385     
Qu        750 E=      -61.8378467836 steps=  277 RMS= 0.59944E-04 Markov E=    -61.99118412     t=      103.4
Acceptance ratio for previous     50 steps=  0.7200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     47.31197302124784     
 GROUPROTATION> Rotating group NH2 by    -69.88746458048647     
 GROUPROTATION> Rotating group AMIDE by    -26.16212776956174     
Qu        751 E=      -62.2580382400 steps=  225 RMS= 0.54547E-04 Markov E=    -61.83784678     t=      103.6
 GROUPROTATION> Rotating group COO by     56.93287036379166     
 GROUPROTATION> Rotating group NH2 by     69.26006048360470     
 GROUPROTATION> Rotating group CH2CH31 by     17.65324842666178     
Qu        752 E=      -61.8378467816 steps=  226 RMS= 0.99089E-04 Markov E=    -62.25803824     t=      103.7
 GROUPROTATION> Rotating group COO by     92.10429624273297     
 GROUPROTATION> Rotating group CH2CH31 by     107.8085356806107     
Qu        753 E=      -61.2899913399 steps=  237 RMS= 0.76263E-04 Markov E=    -61.83784678     t=      103.8
 GROUPROTATION> Rotating group COO by     48.53314495141051     
 GROUPROTATION> Rotating group NH2 by    -83.38186216564036     
 GROUPROTATION> Rotating group AMIDE by    -71.18576478668734     
Qu        754 E=      -61.7219573253 steps=  239 RMS= 0.75286E-04 Markov E=    -61.28999134     t=      104.0
 GROUPROTATION> Rotating group COO by    -19.47555355269497     
 GROUPROTATION> Rotating group NH2 by    -32.77152933602308     
 GROUPROTATION> Rotating group AMIDE by    -158.1191846963913     
Qu        755 E=      -59.0958303876 steps=  277 RMS= 0.91304E-04 Markov E=    -61.72195733     t=      104.1
 GROUPROTATION> Rotating group COO by     148.3087016831594     
 GROUPROTATION> Rotating group NH2 by    -44.34757335279681     
 GROUPROTATION> Rotating group CH2CH32 by    -92.30635337296575     
 GROUPROTATION> Rotating group O2CH2CH3 by     102.7487954413702     
Qu        756 E=      -60.9134312638 steps=  285 RMS= 0.86476E-04 Markov E=    -61.72195733     t=      104.3
 GROUPROTATION> Rotating group COO by    -179.2245267634337     
 GROUPROTATION> Rotating group NH2 by     3.988149109722436     
 GROUPROTATION> Rotating group CH2CH31 by    -10.80982589369119     
Qu        757 E=      -60.9134322237 steps=  195 RMS= 0.63848E-04 Markov E=    -60.91343126     t=      104.4
 GROUPROTATION> Rotating group COO by    -166.4800532857867     
 GROUPROTATION> Rotating group NH2 by    -121.3857831595731     
 GROUPROTATION> Rotating group AMIDE by    -101.6584116897499     
 GROUPROTATION> Rotating group CH2CH32 by    -7.192123235978895     
 GROUPROTATION> Rotating group O2CH2CH3 by    -39.84087761166215     
Qu        758 E=      -56.4450301198 steps=  275 RMS= 0.36429E-04 Markov E=    -60.91343222     t=      104.5
 GROUPROTATION> Rotating group NH2 by     5.474494409577968     
 GROUPROTATION> Rotating group AMIDE by     29.75572350809995     
 GROUPROTATION> Rotating group CH2CH31 by     154.5451651311463     
 GROUPROTATION> Rotating group CH2CH32 by     119.5822904823596     
Qu        759 E=      -61.1115364373 steps=  228 RMS= 0.24800E-04 Markov E=    -60.91343222     t=      104.7
 GROUPROTATION> Rotating group NH2 by    -109.2718507872642     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.5919157002961     
Qu        760 E=      -52.9906762714 steps=  218 RMS= 0.57052E-04 Markov E=    -61.11153644     t=      104.8
 GROUPROTATION> Rotating group COO by    -151.6332918591920     
 GROUPROTATION> Rotating group NH2 by     33.54236083763325     
 GROUPROTATION> Rotating group CH2CH32 by     6.211591342854286     
 GROUPROTATION> Rotating group O2CH2CH3 by    -178.0475352886472     
Qu        761 E=      -61.9845347367 steps=  254 RMS= 0.52423E-04 Markov E=    -61.11153644     t=      104.9
 GROUPROTATION> Rotating group COO by    -118.9656823068945     
 GROUPROTATION> Rotating group NH2 by     64.37883244904731     
 GROUPROTATION> Rotating group 2CH2CH3 by    -12.43176324430075     
Qu        762 E=      -61.6797603108 steps=  227 RMS= 0.28239E-04 Markov E=    -61.98453474     t=      105.1
 GROUPROTATION> Rotating group COO by     132.0744318731913     
 GROUPROTATION> Rotating group CH2CH32 by     160.3274929655187     
 GROUPROTATION> Rotating group 2CH2CH3 by     162.4723469349036     
Qu        763 E=      -60.0752331985 steps=  277 RMS= 0.64943E-04 Markov E=    -61.67976031     t=      105.2
 GROUPROTATION> Rotating group COO by    -31.10277921053042     
 GROUPROTATION> Rotating group NH2 by     7.477732914636323     
Qu        764 E=      -61.6797601338 steps=  213 RMS= 0.53592E-04 Markov E=    -61.67976031     t=      105.3
 GROUPROTATION> Rotating group COO by     60.43381221063753     
 GROUPROTATION> Rotating group CH2CH32 by     156.9678736792721     
Qu        765 E=      -61.2107973574 steps=  255 RMS= 0.45414E-04 Markov E=    -61.67976013     t=      105.5
 GROUPROTATION> Rotating group O2CH2CH3 by     72.82189827814932     
Qu        766 E=      -61.3507799884 steps=  232 RMS= 0.29287E-04 Markov E=    -61.67976013     t=      105.6
 GROUPROTATION> Rotating group COO by     47.40104605424992     
Qu        767 E=      -61.3507798594 steps=  209 RMS= 0.65187E-04 Markov E=    -61.35077999     t=      105.7
 GROUPROTATION> Rotating group NH2 by    -10.67825800662344     
 GROUPROTATION> Rotating group CH2CH31 by     115.0996399993413     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.2446755810168     
Qu        768 E=      -62.3247273791 steps=  324 RMS= 0.82472E-04 Markov E=    -61.35077986     t=      105.9
 GROUPROTATION> Rotating group COO by     38.07510541316951     
 GROUPROTATION> Rotating group AMIDE by     40.37934410497126     
Qu        769 E=      -62.3247273200 steps=  227 RMS= 0.63377E-04 Markov E=    -62.32472738     t=      106.0
 GROUPROTATION> Rotating group NH2 by     156.5315999386512     
 GROUPROTATION> Rotating group 2CH2CH3 by     55.35403843308352     
Qu        770 E=      -62.1528780673 steps=  291 RMS= 0.42050E-04 Markov E=    -62.32472732     t=      106.2
 GROUPROTATION> Rotating group COO by     71.82447938342082     
 GROUPROTATION> Rotating group NH2 by    -33.17250596510586     
 GROUPROTATION> Rotating group CH2CH31 by    -20.91214593051590     
Qu        771 E=      -62.1528776000 steps=  221 RMS= 0.92859E-04 Markov E=    -62.15287807     t=      106.3
 GROUPROTATION> Rotating group COO by    -149.5693921115312     
 GROUPROTATION> Rotating group AMIDE by    -100.4575013341343     
Qu        772 E=      -59.4759861058 steps=  246 RMS= 0.49110E-04 Markov E=    -62.15287760     t=      106.5
 GROUPROTATION> Rotating group O2CH2CH3 by     169.1384965688781     
Qu        773 E=      -60.6275713398 steps=  233 RMS= 0.32651E-04 Markov E=    -62.15287760     t=      106.6
 GROUPROTATION> Rotating group COO by    -105.3308378673688     
 GROUPROTATION> Rotating group CH2CH31 by    -18.91321784928095     
Qu        774 E=      -62.1528770563 steps=  219 RMS= 0.66577E-04 Markov E=    -62.15287760     t=      106.7
 GROUPROTATION> Rotating group NH2 by   -0.6218190394689582     
 GROUPROTATION> Rotating group AMIDE by    -44.74912518004621     
 GROUPROTATION> Rotating group CH2CH32 by    -32.30510874325685     
 GROUPROTATION> Rotating group O2CH2CH3 by    -150.0319585560324     
Qu        775 E=      -59.1122326636 steps=  228 RMS= 0.64584E-04 Markov E=    -62.15287706     t=      106.8
 GROUPROTATION> Rotating group COO by    -123.8437617819736     
 GROUPROTATION> Rotating group NH2 by     58.69776809488810     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.8293477877251     
Qu        776 E=      -61.5267328194 steps=  238 RMS= 0.96341E-04 Markov E=    -62.15287706     t=      107.0
 GROUPROTATION> Rotating group COO by    -32.30803637994624     
 GROUPROTATION> Rotating group NH2 by    -124.2116177018943     
 GROUPROTATION> Rotating group 2CH2CH3 by     173.7140311591199     
Qu        777 E=      -61.1002000193 steps=  244 RMS= 0.58867E-04 Markov E=    -62.15287706     t=      107.1
 GROUPROTATION> Rotating group COO by     161.7885003556318     
 GROUPROTATION> Rotating group CH2CH31 by     60.94379212031644     
 GROUPROTATION> Rotating group 2CH2CH3 by    -33.03150264610506     
Qu        778 E=      -58.8174922123 steps=  233 RMS= 0.25467E-04 Markov E=    -62.15287706     t=      107.2
 GROUPROTATION> Rotating group NH2 by    -177.1075110036789     
 GROUPROTATION> Rotating group O2CH2CH3 by    -1.503966609568022     
Qu        779 E=      -62.7509759181 steps=  214 RMS= 0.92816E-04 Markov E=    -62.15287706     t=      107.4
 GROUPROTATION> Rotating group NH2 by    -134.3324666077653     
 GROUPROTATION> Rotating group AMIDE by    -85.04863734013156     
 GROUPROTATION> Rotating group CH2CH31 by    -73.45633512309760     
 GROUPROTATION> Rotating group CH2CH32 by     46.82940396889588     
 GROUPROTATION> Rotating group 2CH2CH3 by     145.6621741009322     
Qu        780 E=      -63.4089884981 steps=  353 RMS= 0.68729E-04 Markov E=    -62.75097592     t=      107.6
 GROUPROTATION> Rotating group AMIDE by    -95.22877262548235     
Qu        781 E=      -60.7794911123 steps=  258 RMS= 0.31765E-04 Markov E=    -63.40898850     t=      107.7
 GROUPROTATION> Rotating group COO by    -133.8606769884223     
 GROUPROTATION> Rotating group NH2 by     107.1205524859948     
 GROUPROTATION> Rotating group AMIDE by     136.9135947796868     
 GROUPROTATION> Rotating group CH2CH31 by     102.1406102845371     
 GROUPROTATION> Rotating group CH2CH32 by     77.03746658174720     
Qu        782 E=      -61.9911844905 steps=  253 RMS= 0.43319E-04 Markov E=    -63.40898850     t=      107.8
 GROUPROTATION> Rotating group CH2CH31 by     52.92671236684176     
 GROUPROTATION> Rotating group CH2CH32 by    -89.94424937039329     
Qu        783 E=      -62.6408152210 steps=  271 RMS= 0.92081E-04 Markov E=    -63.40898850     t=      108.0
 GROUPROTATION> Rotating group CH2CH31 by    -76.74600642801099     
 GROUPROTATION> Rotating group 2CH2CH3 by    -73.80388091855615     
Qu        784 E=      -62.7610909559 steps=  258 RMS= 0.68316E-04 Markov E=    -62.64081522     t=      108.1
 GROUPROTATION> Rotating group NH2 by     179.0655079636178     
 GROUPROTATION> Rotating group CH2CH31 by     85.02875604739329     
 GROUPROTATION> Rotating group O2CH2CH3 by     14.13581446514960     
Qu        785 E=      -62.3247270499 steps=  245 RMS= 0.54660E-04 Markov E=    -62.76109096     t=      108.3
 GROUPROTATION> Rotating group COO by    -69.40295084065748     
 GROUPROTATION> Rotating group NH2 by    -64.55365422396632     
 GROUPROTATION> Rotating group CH2CH31 by     52.40264497248012     
Qu        786 E=      -62.6408158141 steps=  258 RMS= 0.70168E-04 Markov E=    -62.32472705     t=      108.4
 GROUPROTATION> Rotating group NH2 by    -78.23701421375729     
 GROUPROTATION> Rotating group O2CH2CH3 by    -45.06800285010700     
Qu        787 E=      -61.6564510694 steps=  278 RMS= 0.59998E-04 Markov E=    -62.64081581     t=      108.6
 GROUPROTATION> Rotating group COO by     159.8279756154174     
Qu        788 E=      -61.6564515126 steps=  199 RMS= 0.39317E-04 Markov E=    -61.65645107     t=      108.7
 GROUPROTATION> Rotating group COO by     105.1368598977567     
 GROUPROTATION> Rotating group NH2 by     167.3904247599447     
 GROUPROTATION> Rotating group AMIDE by     163.4934025794413     
 GROUPROTATION> Rotating group O2CH2CH3 by    -76.10207196782930     
Qu        789 E=      -58.8585238168 steps=  247 RMS= 0.82954E-04 Markov E=    -61.65645151     t=      108.8
 GROUPROTATION> Rotating group COO by     115.1723304041209     
 GROUPROTATION> Rotating group CH2CH32 by     84.47970914854912     
 GROUPROTATION> Rotating group O2CH2CH3 by    -107.3300866399738     
Qu        790 E=      -56.1920494065 steps=  259 RMS= 0.62644E-04 Markov E=    -61.65645151     t=      109.0
 GROUPROTATION> Rotating group COO by    -50.91580684269024     
 GROUPROTATION> Rotating group CH2CH31 by     143.2778020244491     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.93653304572010     
Qu        791 E=      -58.7299280334 steps=  253 RMS= 0.50276E-04 Markov E=    -61.65645151     t=      109.1
 GROUPROTATION> Rotating group COO by     75.30637888157669     
 GROUPROTATION> Rotating group NH2 by    -29.38891019021700     
 GROUPROTATION> Rotating group 2CH2CH3 by    -104.9010001751783     
Qu        792 E=      -60.3838098400 steps=  267 RMS= 0.50831E-04 Markov E=    -61.65645151     t=      109.3
 GROUPROTATION> Rotating group COO by     85.34507950210363     
 GROUPROTATION> Rotating group NH2 by     134.3877123263091     
 GROUPROTATION> Rotating group AMIDE by     104.8199250434845     
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.02030266813733     
Qu        793 E=      -58.8585247762 steps=  267 RMS= 0.96048E-04 Markov E=    -61.65645151     t=      109.4
 GROUPROTATION> Rotating group COO by     144.6473419027276     
 GROUPROTATION> Rotating group NH2 by     123.9608048821793     
Qu        794 E=      -62.6408158109 steps=  250 RMS= 0.91052E-04 Markov E=    -61.65645151     t=      109.5
 GROUPROTATION> Rotating group CH2CH32 by    -168.1779223354549     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.8454281490156     
Qu        795 E=      -62.7253734792 steps=  333 RMS= 0.72196E-04 Markov E=    -62.64081581     t=      109.8
 GROUPROTATION> Rotating group COO by    -31.41237148651087     
 GROUPROTATION> Rotating group NH2 by     89.91539799434948     
 GROUPROTATION> Rotating group AMIDE by     80.42392530802414     
 GROUPROTATION> Rotating group CH2CH32 by     26.87937274071724     
Qu        796 E=      -62.1701814573 steps=  241 RMS= 0.61207E-04 Markov E=    -62.72537348     t=      109.9
 GROUPROTATION> Rotating group COO by     124.1272178970546     
Qu        797 E=      -62.1701819570 steps=  216 RMS= 0.52486E-04 Markov E=    -62.17018146     t=      110.0
 GROUPROTATION> Rotating group NH2 by    -178.1775488760281     
Qu        798 E=      -62.7253740913 steps=  246 RMS= 0.59586E-04 Markov E=    -62.17018196     t=      110.1
 GROUPROTATION> Rotating group COO by     104.0277445124941     
 GROUPROTATION> Rotating group NH2 by     41.62124642167755     
 GROUPROTATION> Rotating group AMIDE by    -51.48723895913477     
 GROUPROTATION> Rotating group CH2CH31 by    -52.54342514518432     
 GROUPROTATION> Rotating group CH2CH32 by    -17.48158621086670     
 GROUPROTATION> Rotating group 2CH2CH3 by    -158.0289135210328     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.3980124067525     
Qu        799 E=      -60.6462245984 steps=  317 RMS= 0.96554E-04 Markov E=    -62.72537409     t=      110.3
 GROUPROTATION> Rotating group COO by     21.72297008963448     
 GROUPROTATION> Rotating group NH2 by    -87.87084491398720     
 GROUPROTATION> Rotating group CH2CH31 by    -111.9189616127416     
 GROUPROTATION> Rotating group O2CH2CH3 by    -105.5664475353214     
Qu        800 E=      -59.6733798493 steps=  324 RMS= 0.91959E-04 Markov E=    -62.72537409     t=      110.5
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group CH2CH32 by    -68.06879409572403     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.85862946528679     
Qu        801 E=      -62.3109246517 steps=  233 RMS= 0.12303E-04 Markov E=    -59.67337985     t=      110.7
Qu        802 E=      -62.3109246517 steps=    0 RMS= 0.12303E-04 Markov E=    -62.31092465     t=      110.7
 GROUPROTATION> Rotating group COO by     120.5162699412640     
 GROUPROTATION> Rotating group AMIDE by     108.1902701486159     
Qu        803 E=      -59.6668952337 steps=  252 RMS= 0.70886E-04 Markov E=    -62.31092465     t=      110.8
Qu        804 E=      -62.3109246517 steps=    0 RMS= 0.12303E-04 Markov E=    -62.31092465     t=      110.8
 GROUPROTATION> Rotating group COO by    -76.05592542550488     
 GROUPROTATION> Rotating group NH2 by    -56.56406661941800     
 GROUPROTATION> Rotating group O2CH2CH3 by     139.7476830270732     
Qu        805 E=      -61.2107973568 steps=  340 RMS= 0.79742E-04 Markov E=    -62.31092465     t=      111.0
 GROUPROTATION> Rotating group NH2 by    -121.8099679405036     
 GROUPROTATION> Rotating group CH2CH32 by     159.4387647670639     
Qu        806 E=      -60.1280694380 steps=  233 RMS= 0.96550E-04 Markov E=    -61.21079736     t=      111.2
 GROUPROTATION> Rotating group CH2CH32 by    -60.63595709129361     
Qu        807 E=      -61.2107971096 steps=  218 RMS= 0.86845E-04 Markov E=    -61.21079736     t=      111.3
 GROUPROTATION> Rotating group COO by    4.2088599370835311E-002
 GROUPROTATION> Rotating group NH2 by     72.60968502665874     
 GROUPROTATION> Rotating group CH2CH31 by     154.4805137698973     
 GROUPROTATION> Rotating group CH2CH32 by    -169.1080120143709     
 GROUPROTATION> Rotating group 2CH2CH3 by    -146.5555389546064     
Qu        808 E=      -60.3838098393 steps=  283 RMS= 0.64553E-04 Markov E=    -61.21079711     t=      111.4
 GROUPROTATION> Rotating group NH2 by    -143.4721184543582     
 GROUPROTATION> Rotating group CH2CH31 by    -56.65020719734862     
 GROUPROTATION> Rotating group O2CH2CH3 by     120.2782164368092     
Qu        809 E=      -61.6797603104 steps=  276 RMS= 0.55306E-04 Markov E=    -60.38380984     t=      111.6
 GROUPROTATION> Rotating group COO by    -75.61756282677656     
 GROUPROTATION> Rotating group AMIDE by     88.89488301133153     
 GROUPROTATION> Rotating group CH2CH32 by    -18.72848903760056     
Qu        810 E=      -61.6797603104 steps=  273 RMS= 0.65899E-04 Markov E=    -61.67976031     t=      111.7
 GROUPROTATION> Rotating group AMIDE by     169.4503331358950     
 GROUPROTATION> Rotating group CH2CH31 by    -73.85841457952552     
Qu        811 E=      -57.2423988599 steps=  227 RMS= 0.70083E-04 Markov E=    -61.67976031     t=      111.9
 GROUPROTATION> Rotating group NH2 by     86.25451445310212     
 GROUPROTATION> Rotating group AMIDE by     94.64026118545749     
 GROUPROTATION> Rotating group CH2CH32 by     13.81315415583506     
 GROUPROTATION> Rotating group 2CH2CH3 by     71.90909439897219     
Qu        812 E=      -52.7142615301 steps=  263 RMS= 0.59637E-04 Markov E=    -57.24239886     t=      112.0
 GROUPROTATION> Rotating group NH2 by    -88.65505473098892     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.905304460038224     
Qu        813 E=      -57.1076369940 steps=  207 RMS= 0.28819E-04 Markov E=    -57.24239886     t=      112.1
 GROUPROTATION> Rotating group NH2 by     76.67562452952329     
 GROUPROTATION> Rotating group AMIDE by     121.5034145765284     
Qu        814 E=      -59.4072096630 steps=  230 RMS= 0.83197E-04 Markov E=    -57.10763699     t=      112.3
 GROUPROTATION> Rotating group COO by    -173.7339552571880     
 GROUPROTATION> Rotating group NH2 by    -148.7341371651157     
 GROUPROTATION> Rotating group AMIDE by    -60.79866962289496     
 GROUPROTATION> Rotating group CH2CH32 by    -142.9746494960559     
Qu        815 E=      -61.7474409888 steps=  241 RMS= 0.82847E-04 Markov E=    -59.40720966     t=      112.4
 GROUPROTATION> Rotating group NH2 by     98.98903079723034     
 GROUPROTATION> Rotating group AMIDE by    -137.4875091582454     
 GROUPROTATION> Rotating group CH2CH31 by    -154.1967693581595     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.90279700512278     
Qu        816 E=      -58.5040615527 steps=  319 RMS= 0.70869E-04 Markov E=    -61.74744099     t=      112.6
 GROUPROTATION> Rotating group COO by     176.3241286741812     
 GROUPROTATION> Rotating group NH2 by    -84.04018748501387     
Qu        817 E=      -58.3905495385 steps=  197 RMS= 0.80213E-04 Markov E=    -58.50406155     t=      112.7
 GROUPROTATION> Rotating group NH2 by     156.9689811600752     
 GROUPROTATION> Rotating group AMIDE by     127.5738110407998     
Qu        818 E=      -60.6082142272 steps=  227 RMS= 0.96457E-04 Markov E=    -58.39054954     t=      112.8
 GROUPROTATION> Rotating group NH2 by     135.5716579657026     
 GROUPROTATION> Rotating group AMIDE by    -121.4023813036365     
Qu        819 E=      -57.2935069093 steps=  240 RMS= 0.43860E-04 Markov E=    -60.60821423     t=      112.9
 GROUPROTATION> Rotating group CH2CH31 by     36.93958539857724     
 GROUPROTATION> Rotating group CH2CH32 by     174.5195826619075     
 GROUPROTATION> Rotating group 2CH2CH3 by     119.3874109843455     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.89211922800381     
Qu        820 E=      -62.7509765244 steps=  307 RMS= 0.95291E-04 Markov E=    -60.60821423     t=      113.1
 GROUPROTATION> Rotating group COO by     21.41492074930856     
 GROUPROTATION> Rotating group AMIDE by    -121.7412985798566     
 GROUPROTATION> Rotating group CH2CH31 by    -135.4101242846857     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.72781857976386     
Qu        821 E=      -59.4020691089 steps=  298 RMS= 0.66114E-04 Markov E=    -62.75097652     t=      113.3
 GROUPROTATION> Rotating group COO by    -4.129824386652075     
 GROUPROTATION> Rotating group NH2 by     112.8446998101598     
 GROUPROTATION> Rotating group AMIDE by     25.00863894005411     
Qu        822 E=      -62.1528780663 steps=  223 RMS= 0.46695E-04 Markov E=    -62.75097652     t=      113.4
Qu        823 E=      -62.1528780663 steps=    0 RMS= 0.46695E-04 Markov E=    -62.15287807     t=      113.4
 GROUPROTATION> Rotating group COO by    -57.16864452140386     
 GROUPROTATION> Rotating group CH2CH31 by    -56.30612493061464     
 GROUPROTATION> Rotating group 2CH2CH3 by     70.92830621779592     
 GROUPROTATION> Rotating group O2CH2CH3 by    -129.6235148376123     
Qu        824 E=      -61.6897095567 steps=  349 RMS= 0.80399E-04 Markov E=    -62.15287807     t=      113.6
 GROUPROTATION> Rotating group COO by    -58.09416092183987     
 GROUPROTATION> Rotating group CH2CH32 by     155.1514738834860     
Qu        825 E=      -62.3109243812 steps=  223 RMS= 0.71866E-04 Markov E=    -61.68970956     t=      113.7
 GROUPROTATION> Rotating group AMIDE by    -55.90301336368860     
 GROUPROTATION> Rotating group CH2CH31 by    -35.04265137961428     
 GROUPROTATION> Rotating group O2CH2CH3 by     69.01488234086257     
Qu        826 E=      -62.3109246505 steps=  296 RMS= 0.62305E-04 Markov E=    -62.31092438     t=      113.9
 GROUPROTATION> Rotating group NH2 by    -6.254800902887434     
 GROUPROTATION> Rotating group AMIDE by     4.399063478840466     
 GROUPROTATION> Rotating group CH2CH32 by    -15.26893173979206     
Qu        827 E=      -62.3109243791 steps=  210 RMS= 0.62522E-04 Markov E=    -62.31092465     t=      114.0
 GROUPROTATION> Rotating group COO by    -4.313584913514861     
 GROUPROTATION> Rotating group AMIDE by    -143.5368617001146     
 GROUPROTATION> Rotating group CH2CH32 by     97.19746853075922     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.97959889949589     
Qu        828 E=      -57.0240665193 steps=  245 RMS= 0.72318E-04 Markov E=    -62.31092438     t=      114.2
 GROUPROTATION> Rotating group COO by     177.0987262362682     
 GROUPROTATION> Rotating group NH2 by    -171.8629972025760     
 GROUPROTATION> Rotating group CH2CH31 by     69.82893591424741     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.15368862098193     
Qu        829 E=      -63.1044420813 steps=  276 RMS= 0.62635E-04 Markov E=    -62.31092438     t=      114.3
 GROUPROTATION> Rotating group COO by     92.90738228941298     
 GROUPROTATION> Rotating group NH2 by     72.84627142989325     
 GROUPROTATION> Rotating group AMIDE by     172.5057238647327     
 GROUPROTATION> Rotating group CH2CH31 by     82.51973023234547     
Qu        830 E=      -60.5535722421 steps=  231 RMS= 0.53569E-04 Markov E=    -63.10444208     t=      114.4
 GROUPROTATION> Rotating group COO by     20.90265966942037     
 GROUPROTATION> Rotating group NH2 by     129.0343211055985     
 GROUPROTATION> Rotating group CH2CH31 by    -16.49309261787011     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.29097997112984     
Qu        831 E=      -62.4392335117 steps=  218 RMS= 0.77898E-04 Markov E=    -63.10444208     t=      114.6
 GROUPROTATION> Rotating group COO by    -42.39115740750344     
 GROUPROTATION> Rotating group NH2 by    -50.45831043688502     
 GROUPROTATION> Rotating group CH2CH31 by    -95.56024251152468     
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.57291863962870     
Qu        832 E=      -63.0028008782 steps=  288 RMS= 0.58349E-04 Markov E=    -63.10444208     t=      114.7
 GROUPROTATION> Rotating group COO by     103.5414605313875     
 GROUPROTATION> Rotating group CH2CH32 by    -128.7339051578804     
 GROUPROTATION> Rotating group O2CH2CH3 by     74.32950059585475     
Qu        833 E=      -62.3814038727 steps=  309 RMS= 0.57991E-04 Markov E=    -63.00280088     t=      114.9
 GROUPROTATION> Rotating group COO by     62.59727039443638     
 GROUPROTATION> Rotating group NH2 by    -39.40472683251460     
 GROUPROTATION> Rotating group AMIDE by    -15.93648935837619     
 GROUPROTATION> Rotating group CH2CH31 by     32.37357649219511     
 GROUPROTATION> Rotating group 2CH2CH3 by     84.32138744935277     
 GROUPROTATION> Rotating group O2CH2CH3 by    -92.33075251624282     
Qu        834 E=      -57.5585161896 steps=  246 RMS= 0.46414E-04 Markov E=    -63.00280088     t=      115.0
 GROUPROTATION> Rotating group COO by    -172.2434080116863     
 GROUPROTATION> Rotating group CH2CH32 by     94.73122344364380     
Qu        835 E=      -60.3542078707 steps=  228 RMS= 0.33167E-04 Markov E=    -63.00280088     t=      115.2
 GROUPROTATION> Rotating group CH2CH31 by     8.490808745344758     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.5886505971204     
Qu        836 E=      -61.2107968610 steps=  294 RMS= 0.87434E-04 Markov E=    -63.00280088     t=      115.3
 GROUPROTATION> Rotating group NH2 by     149.9888551558516     
 GROUPROTATION> Rotating group CH2CH31 by     171.5881583174067     
Qu        837 E=      -63.0699752203 steps=  253 RMS= 0.35325E-04 Markov E=    -63.00280088     t=      115.5
 GROUPROTATION> Rotating group CH2CH31 by    -27.65468809352923     
 GROUPROTATION> Rotating group 2CH2CH3 by     17.20887680067712     
Qu        838 E=      -63.0699752199 steps=  225 RMS= 0.47845E-04 Markov E=    -63.06997522     t=      115.6
 GROUPROTATION> Rotating group O2CH2CH3 by     127.5275290814740     
Qu        839 E=      -60.6039558764 steps=  262 RMS= 0.46940E-04 Markov E=    -63.06997522     t=      115.8
 GROUPROTATION> Rotating group COO by     175.1244374354019     
 GROUPROTATION> Rotating group AMIDE by    -122.8940373299927     
 GROUPROTATION> Rotating group CH2CH31 by     60.53931371125142     
Qu        840 E=      -60.5535722411 steps=  258 RMS= 0.81148E-04 Markov E=    -63.06997522     t=      115.9
 GROUPROTATION> Rotating group COO by    -69.06662842479597     
 GROUPROTATION> Rotating group NH2 by     105.0760390474248     
 GROUPROTATION> Rotating group CH2CH31 by     54.51676975237527     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.4128286603144     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.98365844324981     
Qu        841 E=      -56.6007806132 steps=  276 RMS= 0.64233E-04 Markov E=    -60.55357224     t=      116.1
 GROUPROTATION> Rotating group NH2 by     120.4879703762309     
 GROUPROTATION> Rotating group CH2CH31 by    -157.3185251833267     
 GROUPROTATION> Rotating group O2CH2CH3 by    -6.154243447583401     
Qu        842 E=      -60.6642809770 steps=  285 RMS= 0.61504E-04 Markov E=    -60.55357224     t=      116.2
 GROUPROTATION> Rotating group AMIDE by    -65.25526127563944     
 GROUPROTATION> Rotating group CH2CH31 by    -101.8663097770531     
 GROUPROTATION> Rotating group CH2CH32 by     128.6192147606560     
 GROUPROTATION> Rotating group O2CH2CH3 by     165.7147466011759     
Qu        843 E=      -54.3078719468 steps=  269 RMS= 0.56276E-04 Markov E=    -60.66428098     t=      116.4
 GROUPROTATION> Rotating group AMIDE by     159.3131027708522     
 GROUPROTATION> Rotating group CH2CH32 by     63.79153915767711     
Qu        844 E=      -62.3200125224 steps=  235 RMS= 0.86744E-04 Markov E=    -60.66428098     t=      116.5
 GROUPROTATION> Rotating group COO by    -55.90664510424121     
 GROUPROTATION> Rotating group 2CH2CH3 by     14.00053780703625     
Qu        845 E=      -62.3200124635 steps=  221 RMS= 0.70207E-04 Markov E=    -62.32001252     t=      116.6
 GROUPROTATION> Rotating group COO by     20.52988960187420     
 GROUPROTATION> Rotating group NH2 by    -95.32197154024627     
 GROUPROTATION> Rotating group AMIDE by     40.75650836595407     
 GROUPROTATION> Rotating group O2CH2CH3 by     179.7947771537476     
Qu        846 E=      -58.0551979736 steps=  315 RMS= 0.72792E-04 Markov E=    -62.32001246     t=      116.8
 GROUPROTATION> Rotating group COO by    -14.07215190929776     
 GROUPROTATION> Rotating group NH2 by     66.17567515971689     
 GROUPROTATION> Rotating group CH2CH31 by    -110.6441366983260     
 GROUPROTATION> Rotating group CH2CH32 by     61.36968593592250     
 GROUPROTATION> Rotating group 2CH2CH3 by    -49.95233869866396     
Qu        847 E=      -62.3814038692 steps=  276 RMS= 0.98905E-04 Markov E=    -62.32001246     t=      117.0
 GROUPROTATION> Rotating group NH2 by    -111.8863479397303     
Qu        848 E=      -62.7610913078 steps=  235 RMS= 0.81179E-04 Markov E=    -62.38140387     t=      117.1
 GROUPROTATION> Rotating group NH2 by    0.3896434880385247     
 GROUPROTATION> Rotating group CH2CH32 by    -178.0325374850778     
 GROUPROTATION> Rotating group 2CH2CH3 by     143.0770639799413     
Qu        849 E=      -60.1659257335 steps=  257 RMS= 0.52475E-04 Markov E=    -62.76109131     t=      117.2
 GROUPROTATION> Rotating group NH2 by    -109.6787063877154     
 GROUPROTATION> Rotating group 2CH2CH3 by     59.48875721536867     
 GROUPROTATION> Rotating group O2CH2CH3 by     179.3284881354026     
Qu        850 E=      -55.0586913839 steps=  228 RMS= 0.44565E-04 Markov E=    -60.16592573     t=      117.4
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -125.8551144673787     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.9150251902335     
Qu        851 E=      -57.7367075357 steps=  224 RMS= 0.55861E-04 Markov E=    -60.16592573     t=      117.5
 GROUPROTATION> Rotating group NH2 by     161.1506883574562     
Qu        852 E=      -59.8886524529 steps=  210 RMS= 0.33589E-04 Markov E=    -60.16592573     t=      117.6
 GROUPROTATION> Rotating group NH2 by     93.27153933340246     
 GROUPROTATION> Rotating group AMIDE by     99.78999211545276     
 GROUPROTATION> Rotating group CH2CH31 by    -51.88103984879202     
 GROUPROTATION> Rotating group CH2CH32 by    -43.78009095712647     
Qu        853 E=      -58.0576312205 steps=  288 RMS= 0.53887E-04 Markov E=    -59.88865245     t=      117.8
 GROUPROTATION> Rotating group NH2 by     105.2427788847935     
 GROUPROTATION> Rotating group CH2CH31 by    -93.06318926632485     
 GROUPROTATION> Rotating group CH2CH32 by    -137.5985806070265     
 GROUPROTATION> Rotating group O2CH2CH3 by    -85.86051681820237     
Qu        854 E=      -59.9513129402 steps=  321 RMS= 0.91994E-04 Markov E=    -59.88865245     t=      118.0
 GROUPROTATION> Rotating group AMIDE by     147.3606315796506     
 GROUPROTATION> Rotating group CH2CH31 by    -156.9156226922970     
 GROUPROTATION> Rotating group CH2CH32 by     34.16320072552762     
 GROUPROTATION> Rotating group 2CH2CH3 by    -7.885284423922592     
Qu        855 E=      -58.2848380103 steps=  237 RMS= 0.74405E-04 Markov E=    -59.95131294     t=      118.1
 GROUPROTATION> Rotating group COO by     89.17390885766474     
 GROUPROTATION> Rotating group CH2CH32 by    -103.2930066619283     
Qu        856 E=      -62.0126172486 steps=  234 RMS= 0.40268E-04 Markov E=    -59.95131294     t=      118.2
 GROUPROTATION> Rotating group CH2CH31 by    -99.85768145048779     
Qu        857 E=      -61.3272466570 steps=  227 RMS= 0.64696E-04 Markov E=    -62.01261725     t=      118.3
 GROUPROTATION> Rotating group COO by     97.81623457813325     
Qu        858 E=      -61.3272459688 steps=  231 RMS= 0.64167E-04 Markov E=    -61.32724666     t=      118.5
 GROUPROTATION> Rotating group NH2 by     36.48411121659474     
 GROUPROTATION> Rotating group AMIDE by    -103.0096752628066     
 GROUPROTATION> Rotating group CH2CH32 by    -172.8806909232505     
Qu        859 E=      -62.6408158134 steps=  273 RMS= 0.68675E-04 Markov E=    -61.32724597     t=      118.6
 GROUPROTATION> Rotating group COO by    -11.20947487826250     
 GROUPROTATION> Rotating group NH2 by     178.7382256482057     
 GROUPROTATION> Rotating group CH2CH31 by    -81.85885711094356     
 GROUPROTATION> Rotating group CH2CH32 by     164.9811920518319     
Qu        860 E=      -63.0028008780 steps=  246 RMS= 0.52230E-04 Markov E=    -62.64081581     t=      118.8
 GROUPROTATION> Rotating group NH2 by     107.8860849384315     
 GROUPROTATION> Rotating group AMIDE by    -124.5289133029674     
 GROUPROTATION> Rotating group CH2CH32 by     49.14505363024198     
 GROUPROTATION> Rotating group 2CH2CH3 by    -150.7202000690737     
Qu        861 E=      -54.9289317804 steps=  246 RMS= 0.44135E-04 Markov E=    -63.00280088     t=      118.9
 GROUPROTATION> Rotating group COO by     105.2819570513728     
 GROUPROTATION> Rotating group NH2 by     137.1142308461558     
 GROUPROTATION> Rotating group CH2CH31 by     126.1726127376325     
 GROUPROTATION> Rotating group 2CH2CH3 by    -99.51739110736712     
Qu        862 E=      -59.7081825011 steps=  328 RMS= 0.72975E-04 Markov E=    -63.00280088     t=      119.1
 GROUPROTATION> Rotating group NH2 by     68.12542970544361     
 GROUPROTATION> Rotating group CH2CH31 by    -72.36454371123918     
 GROUPROTATION> Rotating group 2CH2CH3 by     30.27826169862401     
 GROUPROTATION> Rotating group O2CH2CH3 by    -130.9225436943235     
Qu        863 E=      -60.5499826753 steps=  312 RMS= 0.39361E-04 Markov E=    -63.00280088     t=      119.3
 GROUPROTATION> Rotating group COO by     75.42895535749484     
 GROUPROTATION> Rotating group NH2 by     91.68217011619599     
 GROUPROTATION> Rotating group AMIDE by     9.605082580498934     
 GROUPROTATION> Rotating group CH2CH31 by    -45.78791637469193     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.0862219847411     
Qu        864 E=      -59.5945986003 steps=  228 RMS= 0.96789E-04 Markov E=    -63.00280088     t=      119.4
 GROUPROTATION> Rotating group COO by     27.89338168632662     
 GROUPROTATION> Rotating group 2CH2CH3 by    -176.5200154408795     
Qu        865 E=      -59.0270916734 steps=  237 RMS= 0.73938E-04 Markov E=    -63.00280088     t=      119.5
 GROUPROTATION> Rotating group NH2 by     97.76433682680687     
 GROUPROTATION> Rotating group O2CH2CH3 by     88.83840065403658     
Qu        866 E=      -60.5925592289 steps=  245 RMS= 0.29865E-04 Markov E=    -63.00280088     t=      119.7
 GROUPROTATION> Rotating group NH2 by     165.9898950213860     
 GROUPROTATION> Rotating group CH2CH31 by    -54.14539336125433     
 GROUPROTATION> Rotating group CH2CH32 by     10.16759698742623     
 GROUPROTATION> Rotating group 2CH2CH3 by    -155.6987455587921     
Qu        867 E=      -57.9439087006 steps=  263 RMS= 0.75717E-04 Markov E=    -63.00280088     t=      119.8
 GROUPROTATION> Rotating group NH2 by     23.30699832122313     
 GROUPROTATION> Rotating group AMIDE by    -91.86031260739536     
 GROUPROTATION> Rotating group CH2CH32 by     45.64200108925161     
Qu        868 E=      -63.0028008221 steps=  264 RMS= 0.91472E-04 Markov E=    -63.00280088     t=      120.0
 GROUPROTATION> Rotating group COO by    -161.4457245398697     
 GROUPROTATION> Rotating group NH2 by     123.7347548888576     
 GROUPROTATION> Rotating group AMIDE by     6.989732640798412     
 GROUPROTATION> Rotating group CH2CH31 by    -15.65557700081784     
 GROUPROTATION> Rotating group O2CH2CH3 by    -152.8768187522279     
Qu        869 E=      -59.9380272320 steps=  234 RMS= 0.71803E-04 Markov E=    -63.00280082     t=      120.1
 GROUPROTATION> Rotating group COO by    -103.7085654529230     
 GROUPROTATION> Rotating group CH2CH32 by     28.45682560583403     
Qu        870 E=      -63.0028011965 steps=  239 RMS= 0.86522E-04 Markov E=    -63.00280082     t=      120.2
 GROUPROTATION> Rotating group NH2 by    -39.63460510550956     
 GROUPROTATION> Rotating group CH2CH32 by    -112.8136556429261     
 GROUPROTATION> Rotating group O2CH2CH3 by     122.0639149089044     
Qu        871 E=      -61.6797603092 steps=  291 RMS= 0.76429E-04 Markov E=    -63.00280120     t=      120.4
 GROUPROTATION> Rotating group COO by     1.574382270454930     
 GROUPROTATION> Rotating group NH2 by     64.18925309378055     
 GROUPROTATION> Rotating group AMIDE by    -21.50528606227199     
 GROUPROTATION> Rotating group CH2CH31 by    -154.3208961336996     
 GROUPROTATION> Rotating group CH2CH32 by     53.09022915135985     
Qu        872 E=      -63.7701918466 steps=  242 RMS= 0.80212E-04 Markov E=    -63.00280120     t=      120.5
 GROUPROTATION> Rotating group CH2CH32 by    -148.8142913395873     
 GROUPROTATION> Rotating group 2CH2CH3 by     126.5781670707129     
Qu        873 E=      -59.5022195643 steps=  240 RMS= 0.84635E-04 Markov E=    -63.77019185     t=      120.7
 GROUPROTATION> Rotating group COO by     68.02842554110966     
 GROUPROTATION> Rotating group NH2 by    -56.68741223833329     
 GROUPROTATION> Rotating group CH2CH32 by    -143.7646673161847     
 GROUPROTATION> Rotating group 2CH2CH3 by     41.46803288803730     
Qu        874 E=      -60.5567185227 steps=  282 RMS= 0.48736E-04 Markov E=    -63.77019185     t=      120.8
 GROUPROTATION> Rotating group COO by    -137.6623641108388     
 GROUPROTATION> Rotating group NH2 by     54.93799368923469     
 GROUPROTATION> Rotating group CH2CH31 by     83.50215949728626     
 GROUPROTATION> Rotating group O2CH2CH3 by    -177.2368070178759     
Qu        875 E=      -60.7409317728 steps=  227 RMS= 0.93961E-04 Markov E=    -63.77019185     t=      121.0
 GROUPROTATION> Rotating group COO by     56.44602609068614     
 GROUPROTATION> Rotating group NH2 by    -85.79381223226324     
 GROUPROTATION> Rotating group CH2CH31 by    -165.2771834186381     
Qu        876 E=      -63.4083072047 steps=  268 RMS= 0.55050E-04 Markov E=    -63.77019185     t=      121.1
 GROUPROTATION> Rotating group NH2 by    -172.8532580615093     
 GROUPROTATION> Rotating group O2CH2CH3 by    -137.3547036290042     
Qu        877 E=      -59.9380272304 steps=  406 RMS= 0.93863E-04 Markov E=    -63.40830720     t=      121.4
 GROUPROTATION> Rotating group COO by     102.6545769286983     
Qu        878 E=      -63.4083067661 steps=  235 RMS= 0.41412E-04 Markov E=    -63.40830720     t=      121.5
 GROUPROTATION> Rotating group COO by     69.80687707346041     
 GROUPROTATION> Rotating group CH2CH31 by     148.5773543838471     
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.87222998497802     
Qu        879 E=      -64.2312206939 steps=  283 RMS= 0.69639E-04 Markov E=    -63.40830677     t=      121.7
 GROUPROTATION> Rotating group COO by    -129.5481093366704     
 GROUPROTATION> Rotating group AMIDE by     45.35805083052738     
 GROUPROTATION> Rotating group CH2CH31 by     63.56855650872728     
 GROUPROTATION> Rotating group CH2CH32 by     164.0985777574159     
Qu        880 E=      -60.7296733529 steps=  293 RMS= 0.95069E-04 Markov E=    -64.23122069     t=      121.8
 GROUPROTATION> Rotating group COO by    -18.87350953454518     
 GROUPROTATION> Rotating group NH2 by     148.2666468386123     
 GROUPROTATION> Rotating group CH2CH31 by    -64.61026582040945     
Qu        881 E=      -63.7701915006 steps=  251 RMS= 0.58356E-04 Markov E=    -64.23122069     t=      122.0
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.5767359548515     
Qu        882 E=      -61.3292772298 steps=  238 RMS= 0.78946E-04 Markov E=    -63.77019150     t=      122.1
 GROUPROTATION> Rotating group NH2 by     90.64597533115152     
Qu        883 E=      -63.0699750359 steps=  228 RMS= 0.81427E-04 Markov E=    -63.77019150     t=      122.2
 GROUPROTATION> Rotating group COO by     29.11054135270688     
 GROUPROTATION> Rotating group NH2 by     153.1818245541788     
 GROUPROTATION> Rotating group AMIDE by    -13.88990757675617     
 GROUPROTATION> Rotating group CH2CH31 by    -171.0947209564538     
 GROUPROTATION> Rotating group O2CH2CH3 by     137.9778834284119     
Qu        884 E=      -60.5925592281 steps=  325 RMS= 0.58907E-04 Markov E=    -63.77019150     t=      122.4
 GROUPROTATION> Rotating group NH2 by    -153.4626398979522     
 GROUPROTATION> Rotating group AMIDE by     117.8733457871847     
 GROUPROTATION> Rotating group CH2CH32 by     29.70548682587933     
Qu        885 E=      -59.2004705256 steps=  269 RMS= 0.27615E-04 Markov E=    -60.59255923     t=      122.6
 GROUPROTATION> Rotating group COO by     179.0883098262964     
 GROUPROTATION> Rotating group NH2 by    -42.06779841665356     
 GROUPROTATION> Rotating group CH2CH31 by    -153.4349269028114     
 GROUPROTATION> Rotating group CH2CH32 by     81.51034712256455     
 GROUPROTATION> Rotating group O2CH2CH3 by     1.165144150083748     
Qu        886 E=      -60.7456291763 steps=  235 RMS= 0.36324E-04 Markov E=    -60.59255923     t=      122.7
 GROUPROTATION> Rotating group COO by    -14.30341883868687     
 GROUPROTATION> Rotating group NH2 by    -3.684587346604646     
 GROUPROTATION> Rotating group CH2CH31 by     129.0468316031919     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.8794789795637     
Qu        887 E=      -57.7367075434 steps=  328 RMS= 0.87077E-04 Markov E=    -60.74562918     t=      122.9
 GROUPROTATION> Rotating group COO by    -167.2213579798432     
 GROUPROTATION> Rotating group NH2 by    -127.6421852977868     
 GROUPROTATION> Rotating group AMIDE by    -101.9681632324267     
Qu        888 E=      -59.2154240676 steps=  275 RMS= 0.34554E-04 Markov E=    -60.74562918     t=      123.0
 GROUPROTATION> Rotating group NH2 by    -28.05208812080194     
 GROUPROTATION> Rotating group CH2CH32 by     33.71370550706757     
 GROUPROTATION> Rotating group 2CH2CH3 by     29.28566418636995     
 GROUPROTATION> Rotating group O2CH2CH3 by     55.71335042110734     
Qu        889 E=      -58.9416264628 steps=  221 RMS= 0.65049E-04 Markov E=    -59.21542407     t=      123.2
 GROUPROTATION> Rotating group COO by     47.96319232089368     
 GROUPROTATION> Rotating group NH2 by     51.39487844502720     
 GROUPROTATION> Rotating group O2CH2CH3 by    -46.57547735686084     
Qu        890 E=      -59.2154240663 steps=  237 RMS= 0.78171E-04 Markov E=    -58.94162646     t=      123.3
 GROUPROTATION> Rotating group NH2 by    -155.2000735308700     
Qu        891 E=      -59.0958295886 steps=  204 RMS= 0.68546E-04 Markov E=    -59.21542407     t=      123.4
 GROUPROTATION> Rotating group NH2 by     12.44110430035352     
 GROUPROTATION> Rotating group AMIDE by     107.2540013270367     
 GROUPROTATION> Rotating group CH2CH32 by    -77.40223725585237     
Qu        892 E=      -61.7301836260 steps=  268 RMS= 0.59489E-04 Markov E=    -59.09582959     t=      123.6
 GROUPROTATION> Rotating group COO by    -52.14119978216187     
 GROUPROTATION> Rotating group NH2 by    -172.8734688542000     
 GROUPROTATION> Rotating group AMIDE by     64.00212749877740     
 GROUPROTATION> Rotating group 2CH2CH3 by    -104.5099015685456     
Qu        893 E=      -63.0699752190 steps=  309 RMS= 0.99829E-04 Markov E=    -61.73018363     t=      123.7
 GROUPROTATION> Rotating group COO by    -122.5941594775022     
 GROUPROTATION> Rotating group NH2 by     44.40563788861866     
 GROUPROTATION> Rotating group AMIDE by     100.7007097658081     
 GROUPROTATION> Rotating group CH2CH31 by    -87.20249525836654     
 GROUPROTATION> Rotating group CH2CH32 by    -170.6583069389389     
Qu        894 E=      -61.6564514194 steps=  262 RMS= 0.95830E-04 Markov E=    -63.06997522     t=      123.9
 GROUPROTATION> Rotating group COO by    -152.2043681232725     
 GROUPROTATION> Rotating group CH2CH31 by    -52.33043237430257     
Qu        895 E=      -63.0699757673 steps=  244 RMS= 0.42661E-04 Markov E=    -63.06997522     t=      124.0
 GROUPROTATION> Rotating group COO by    -14.83230956860608     
 GROUPROTATION> Rotating group AMIDE by    -84.23366441271902     
 GROUPROTATION> Rotating group CH2CH31 by    -31.78887354548770     
 GROUPROTATION> Rotating group 2CH2CH3 by    -56.81281597382775     
Qu        896 E=      -63.0699757670 steps=  338 RMS= 0.66134E-04 Markov E=    -63.06997577     t=      124.2
 GROUPROTATION> Rotating group COO by     17.45657222817329     
 GROUPROTATION> Rotating group O2CH2CH3 by    -6.316259653427849     
Qu        897 E=      -63.0699757676 steps=  228 RMS= 0.22037E-04 Markov E=    -63.06997577     t=      124.3
 GROUPROTATION> Rotating group COO by    -104.7509445405949     
 GROUPROTATION> Rotating group NH2 by     101.2556026297481     
 GROUPROTATION> Rotating group CH2CH31 by    -172.6886435260323     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.50422627485822     
Qu        898 E=      -63.4083067718 steps=  249 RMS= 0.47281E-04 Markov E=    -63.06997577     t=      124.5
 GROUPROTATION> Rotating group COO by     159.9091839342954     
 GROUPROTATION> Rotating group AMIDE by    -150.6026923620448     
 GROUPROTATION> Rotating group CH2CH31 by    -54.65870924757535     
 GROUPROTATION> Rotating group CH2CH32 by     14.05474362028581     
Qu        899 E=      -60.7794916335 steps=  241 RMS= 0.31936E-04 Markov E=    -63.40830677     t=      124.6
 GROUPROTATION> Rotating group AMIDE by    -52.37845690804577     
 GROUPROTATION> Rotating group O2CH2CH3 by    -123.7028953620170     
Qu        900 E=      -57.6446201213 steps=  285 RMS= 0.60153E-04 Markov E=    -63.40830677     t=      124.8
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -9.216015644263109     
 GROUPROTATION> Rotating group NH2 by     115.8575351104388     
 GROUPROTATION> Rotating group AMIDE by    -111.8670314240620     
 GROUPROTATION> Rotating group CH2CH31 by    -105.7604318775782     
 GROUPROTATION> Rotating group CH2CH32 by     162.4365516044145     
Qu        901 E=      -58.5040615523 steps=  250 RMS= 0.73291E-04 Markov E=    -63.40830677     t=      125.0
 GROUPROTATION> Rotating group NH2 by    -78.74201711218713     
 GROUPROTATION> Rotating group 2CH2CH3 by     157.0568368690214     
Qu        902 E=      -59.0488437462 steps=  265 RMS= 0.68028E-04 Markov E=    -63.40830677     t=      125.1
 GROUPROTATION> Rotating group COO by     15.11896268117997     
 GROUPROTATION> Rotating group NH2 by    -140.3612925988388     
 GROUPROTATION> Rotating group AMIDE by    -150.8631820516902     
 GROUPROTATION> Rotating group CH2CH32 by     71.35249623235454     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.92088556844553     
Qu        903 E=      -59.0107262918 steps=  244 RMS= 0.50969E-04 Markov E=    -63.40830677     t=      125.2
 GROUPROTATION> Rotating group COO by     116.5804879354948     
 GROUPROTATION> Rotating group NH2 by     49.17024875882172     
 GROUPROTATION> Rotating group AMIDE by    -170.2860869260066     
 GROUPROTATION> Rotating group 2CH2CH3 by     110.4511201463963     
Qu        904 E=      -60.0154295275 steps=  253 RMS= 0.38050E-04 Markov E=    -63.40830677     t=      125.4
Qu        905 E=      -63.4083067718 steps=    0 RMS= 0.47281E-04 Markov E=    -63.40830677     t=      125.4
 GROUPROTATION> Rotating group COO by     128.9165585539562     
 GROUPROTATION> Rotating group AMIDE by    -174.1642757428872     
 GROUPROTATION> Rotating group CH2CH32 by    -22.24841747935903     
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.43906945909313     
 GROUPROTATION> Rotating group O2CH2CH3 by    -71.78942473969332     
Qu        906 E=      -59.3922645077 steps=  276 RMS= 0.77897E-04 Markov E=    -63.40830677     t=      125.5
 GROUPROTATION> Rotating group COO by    -121.8781795096871     
 GROUPROTATION> Rotating group NH2 by     41.32680422081873     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.88561008845330     
Qu        907 E=      -63.4083072049 steps=  286 RMS= 0.64022E-04 Markov E=    -63.40830677     t=      125.7
 GROUPROTATION> Rotating group COO by     80.71607120115118     
 GROUPROTATION> Rotating group AMIDE by    -61.34167540001904     
Qu        908 E=      -63.4083071705 steps=  236 RMS= 0.59593E-04 Markov E=    -63.40830720     t=      125.8
 GROUPROTATION> Rotating group NH2 by    -151.9122916960874     
Qu        909 E=      -62.4392340586 steps=  238 RMS= 0.60818E-04 Markov E=    -63.40830717     t=      126.0
 GROUPROTATION> Rotating group NH2 by     46.01420145826719     
 GROUPROTATION> Rotating group AMIDE by    -9.034264447438678     
Qu        910 E=      -63.4083072036 steps=  223 RMS= 0.27052E-04 Markov E=    -63.40830717     t=      126.1
 GROUPROTATION> Rotating group NH2 by    -47.94834886470405     
 GROUPROTATION> Rotating group CH2CH32 by    -21.37004349940883     
Qu        911 E=      -63.4083072056 steps=  228 RMS= 0.26008E-04 Markov E=    -63.40830720     t=      126.2
 GROUPROTATION> Rotating group COO by    -95.07715804173679     
 GROUPROTATION> Rotating group NH2 by    -64.69775194978222     
Qu        912 E=      -62.4392330127 steps=  263 RMS= 0.85704E-04 Markov E=    -63.40830721     t=      126.4
 GROUPROTATION> Rotating group COO by    -15.58213690587408     
 GROUPROTATION> Rotating group NH2 by     120.6829720437049     
Qu        913 E=      -63.4083066992 steps=  244 RMS= 0.46262E-04 Markov E=    -62.43923301     t=      126.5
 GROUPROTATION> Rotating group COO by     65.89031649526552     
 GROUPROTATION> Rotating group AMIDE by    -110.2740168274859     
 GROUPROTATION> Rotating group CH2CH31 by    -93.58483041422120     
 GROUPROTATION> Rotating group CH2CH32 by    -69.93989399527068     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.5590069712033     
Qu        914 E=      -57.6131000170 steps=  276 RMS= 0.70012E-04 Markov E=    -63.40830670     t=      126.7
 GROUPROTATION> Rotating group COO by    -78.44086550503856     
 GROUPROTATION> Rotating group AMIDE by   -0.7273979282746978     
 GROUPROTATION> Rotating group CH2CH32 by    -127.8821033962308     
Qu        915 E=      -62.6408157462 steps=  231 RMS= 0.61364E-04 Markov E=    -63.40830670     t=      126.8
 GROUPROTATION> Rotating group COO by    -153.1171753800472     
 GROUPROTATION> Rotating group NH2 by     52.17750610072599     
Qu        916 E=      -63.4083071774 steps=  218 RMS= 0.46301E-04 Markov E=    -63.40830670     t=      126.9
 GROUPROTATION> Rotating group COO by     123.9412668458876     
 GROUPROTATION> Rotating group NH2 by    -77.89812151510199     
 GROUPROTATION> Rotating group AMIDE by     93.20080425921657     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.34116332328573     
Qu        917 E=      -62.4392334090 steps=  268 RMS= 0.91114E-04 Markov E=    -63.40830718     t=      127.1
 GROUPROTATION> Rotating group COO by     164.6095120885089     
 GROUPROTATION> Rotating group NH2 by     67.01611118341370     
 GROUPROTATION> Rotating group 2CH2CH3 by    -29.70079242802145     
Qu        918 E=      -63.1044418924 steps=  236 RMS= 0.98070E-04 Markov E=    -63.40830718     t=      127.2
 GROUPROTATION> Rotating group NH2 by     163.0595941831269     
 GROUPROTATION> Rotating group CH2CH31 by     90.93522018262402     
 GROUPROTATION> Rotating group CH2CH32 by     103.7746455393094     
Qu        919 E=      -62.0126166366 steps=  232 RMS= 0.76891E-04 Markov E=    -63.10444189     t=      127.3
 GROUPROTATION> Rotating group NH2 by    -41.29275120011728     
 GROUPROTATION> Rotating group AMIDE by     27.63829228517527     
 GROUPROTATION> Rotating group 2CH2CH3 by     6.908254769249789     
Qu        920 E=      -63.1044420165 steps=  224 RMS= 0.54834E-04 Markov E=    -63.10444189     t=      127.4
 GROUPROTATION> Rotating group COO by     54.80218149019618     
 GROUPROTATION> Rotating group NH2 by    -179.5689898325403     
 GROUPROTATION> Rotating group CH2CH31 by    -37.28576639930456     
 GROUPROTATION> Rotating group CH2CH32 by    -9.538350325309198     
 GROUPROTATION> Rotating group O2CH2CH3 by     169.8383438524085     
Qu        921 E=      -60.1298402618 steps=  224 RMS= 0.53128E-04 Markov E=    -63.10444202     t=      127.6
 GROUPROTATION> Rotating group COO by    -7.588073803588351     
Qu        922 E=      -63.1044419849 steps=  193 RMS= 0.75527E-04 Markov E=    -63.10444202     t=      127.7
 GROUPROTATION> Rotating group COO by    -159.4581066697979     
 GROUPROTATION> Rotating group NH2 by     115.5591173962806     
 GROUPROTATION> Rotating group CH2CH31 by    -79.87175794485934     
 GROUPROTATION> Rotating group 2CH2CH3 by    -16.02185116371629     
Qu        923 E=      -62.3109245940 steps=  217 RMS= 0.65144E-04 Markov E=    -63.10444198     t=      127.8
 GROUPROTATION> Rotating group COO by    -47.96076344931274     
 GROUPROTATION> Rotating group NH2 by     171.9544717735040     
 GROUPROTATION> Rotating group AMIDE by    -68.92919904243183     
 GROUPROTATION> Rotating group CH2CH32 by    -89.81163043303414     
Qu        924 E=      -62.7610914330 steps=  235 RMS= 0.51500E-04 Markov E=    -62.31092459     t=      127.9
 GROUPROTATION> Rotating group COO by    -112.0547117907135     
 GROUPROTATION> Rotating group NH2 by     152.6528831146363     
 GROUPROTATION> Rotating group AMIDE by     33.92934741938120     
 GROUPROTATION> Rotating group 2CH2CH3 by     105.6182817184628     
Qu        925 E=      -61.6797598428 steps=  268 RMS= 0.67837E-04 Markov E=    -62.76109143     t=      128.1
 GROUPROTATION> Rotating group NH2 by     155.8659946112859     
 GROUPROTATION> Rotating group AMIDE by    -130.8098626670636     
 GROUPROTATION> Rotating group CH2CH31 by     57.90664512323441     
 GROUPROTATION> Rotating group CH2CH32 by     8.027272703561881     
Qu        926 E=      -59.4759861060 steps=  237 RMS= 0.31158E-04 Markov E=    -61.67975984     t=      128.2
 GROUPROTATION> Rotating group NH2 by    -115.4762108946868     
Qu        927 E=      -61.9845347249 steps=  208 RMS= 0.31852E-04 Markov E=    -61.67975984     t=      128.3
 GROUPROTATION> Rotating group AMIDE by    -171.6661130691495     
Qu        928 E=      -59.2869279680 steps=  205 RMS= 0.49379E-04 Markov E=    -61.98453472     t=      128.4
 GROUPROTATION> Rotating group COO by     142.9776249405528     
 GROUPROTATION> Rotating group NH2 by     144.8702130767811     
 GROUPROTATION> Rotating group AMIDE by    -70.61915834329035     
 GROUPROTATION> Rotating group CH2CH32 by    -156.4331371063685     
Qu        929 E=      -59.8886524814 steps=  257 RMS= 0.25960E-04 Markov E=    -61.98453472     t=      128.6
 GROUPROTATION> Rotating group COO by     99.47469200664847     
 GROUPROTATION> Rotating group AMIDE by    -18.95760676224464     
 GROUPROTATION> Rotating group CH2CH31 by    -1.247651407308830     
Qu        930 E=      -59.8886520135 steps=  246 RMS= 0.17678E-04 Markov E=    -59.88865248     t=      128.7
 GROUPROTATION> Rotating group COO by     16.28610795562418     
 GROUPROTATION> Rotating group NH2 by    -62.81910568862333     
 GROUPROTATION> Rotating group AMIDE by    0.7136247813029684     
Qu        931 E=      -60.1659250651 steps=  217 RMS= 0.51609E-04 Markov E=    -59.88865201     t=      128.8
 GROUPROTATION> Rotating group COO by     5.458241004114530     
 GROUPROTATION> Rotating group NH2 by    -177.2230894386581     
Qu        932 E=      -59.2072027804 steps=  220 RMS= 0.55164E-04 Markov E=    -60.16592507     t=      129.0
 GROUPROTATION> Rotating group COO by    -147.4740465586088     
 GROUPROTATION> Rotating group NH2 by    -93.77710408444911     
 GROUPROTATION> Rotating group CH2CH32 by    -7.855382699850770     
Qu        933 E=      -59.8886523810 steps=  217 RMS= 0.41992E-04 Markov E=    -59.20720278     t=      129.1
 GROUPROTATION> Rotating group COO by    -114.0917403268595     
 GROUPROTATION> Rotating group NH2 by    -6.255474098709541     
 GROUPROTATION> Rotating group AMIDE by     154.5009612491901     
Qu        934 E=      -57.7093056014 steps=  243 RMS= 0.14265E-04 Markov E=    -59.88865238     t=      129.2
 GROUPROTATION> Rotating group COO by    -137.3278719651974     
 GROUPROTATION> Rotating group NH2 by     96.85467971813264     
 GROUPROTATION> Rotating group AMIDE by    -50.78193231041801     
 GROUPROTATION> Rotating group CH2CH31 by     18.51666076335023     
 GROUPROTATION> Rotating group CH2CH32 by    -22.65191328537632     
Qu        935 E=      -59.2072028978 steps=  246 RMS= 0.96077E-04 Markov E=    -59.88865238     t=      129.4
 GROUPROTATION> Rotating group COO by    -78.34207499046819     
 GROUPROTATION> Rotating group NH2 by     149.3399604386844     
 GROUPROTATION> Rotating group CH2CH31 by     71.01008374111753     
 GROUPROTATION> Rotating group O2CH2CH3 by    -149.9283491525669     
Qu        936 E=      -59.8403465523 steps=  248 RMS= 0.30187E-04 Markov E=    -59.20720290     t=      129.5
 GROUPROTATION> Rotating group COO by     149.6757934150445     
 GROUPROTATION> Rotating group NH2 by     77.27509392846828     
 GROUPROTATION> Rotating group AMIDE by    -41.53976191409517     
 GROUPROTATION> Rotating group CH2CH31 by    -53.56581234661358     
Qu        937 E=      -59.5466342992 steps=  268 RMS= 0.89574E-04 Markov E=    -59.84034655     t=      129.6
 GROUPROTATION> Rotating group COO by     22.48878521537960     
 GROUPROTATION> Rotating group NH2 by    -102.2319386071470     
 GROUPROTATION> Rotating group CH2CH31 by     25.04147773926640     
 GROUPROTATION> Rotating group O2CH2CH3 by    -131.5906596784048     
Qu        938 E=      -62.2580383862 steps=  230 RMS= 0.36253E-04 Markov E=    -59.54663430     t=      129.8
 GROUPROTATION> Rotating group COO by    -48.82764757516659     
 GROUPROTATION> Rotating group NH2 by     39.27136029651849     
 GROUPROTATION> Rotating group AMIDE by     27.89695724844085     
 GROUPROTATION> Rotating group 2CH2CH3 by    -107.4686774223259     
Qu        939 E=      -62.7253739209 steps=  270 RMS= 0.87818E-04 Markov E=    -62.25803839     t=      129.9
 GROUPROTATION> Rotating group NH2 by    -62.08644745617413     
 GROUPROTATION> Rotating group CH2CH31 by     27.76236049323416     
 GROUPROTATION> Rotating group CH2CH32 by    -109.3036041882927     
 GROUPROTATION> Rotating group 2CH2CH3 by    -67.88507355509024     
Qu        940 E=      -62.3405990024 steps=  295 RMS= 0.49007E-04 Markov E=    -62.72537392     t=      130.1
 GROUPROTATION> Rotating group COO by    -62.05514159485126     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.8876398414326     
Qu        941 E=      -60.9983596839 steps=  258 RMS= 0.41861E-04 Markov E=    -62.72537392     t=      130.2
 GROUPROTATION> Rotating group COO by    -155.6946962007927     
 GROUPROTATION> Rotating group NH2 by    -174.9958342665514     
 GROUPROTATION> Rotating group CH2CH32 by    -25.64327863152424     
Qu        942 E=      -59.6268673041 steps=  224 RMS= 0.76404E-04 Markov E=    -60.99835968     t=      130.4
 GROUPROTATION> Rotating group COO by     153.1251459129860     
 GROUPROTATION> Rotating group O2CH2CH3 by    -80.63235091558556     
Qu        943 E=      -61.1478599166 steps=  229 RMS= 0.61593E-04 Markov E=    -59.62686730     t=      130.5
 GROUPROTATION> Rotating group NH2 by     132.3177090686027     
 GROUPROTATION> Rotating group CH2CH31 by    -40.45742373304279     
Qu        944 E=      -62.2580383840 steps=  231 RMS= 0.90309E-04 Markov E=    -61.14785992     t=      130.6
 GROUPROTATION> Rotating group COO by    -141.8579547792364     
 GROUPROTATION> Rotating group NH2 by     97.85451668202687     
 GROUPROTATION> Rotating group AMIDE by     148.4829407511765     
 GROUPROTATION> Rotating group CH2CH32 by     71.50642243180216     
Qu        945 E=      -60.6399723231 steps=  296 RMS= 0.74618E-04 Markov E=    -62.25803838     t=      130.8
 GROUPROTATION> Rotating group NH2 by     118.0468427501350     
 GROUPROTATION> Rotating group AMIDE by     25.88302715078812     
 GROUPROTATION> Rotating group CH2CH31 by    -123.7496663633915     
 GROUPROTATION> Rotating group CH2CH32 by    -62.33468930181112     
Qu        946 E=      -59.8042284390 steps=  211 RMS= 0.65303E-04 Markov E=    -62.25803838     t=      130.9
 GROUPROTATION> Rotating group COO by     144.4192264321553     
 GROUPROTATION> Rotating group NH2 by     83.65675681230803     
 GROUPROTATION> Rotating group CH2CH31 by     125.6511070596010     
 GROUPROTATION> Rotating group CH2CH32 by     68.17574712475384     
Qu        947 E=      -59.1866495131 steps=  244 RMS= 0.42933E-04 Markov E=    -62.25803838     t=      131.0
 GROUPROTATION> Rotating group COO by     125.7579860830209     
 GROUPROTATION> Rotating group NH2 by     105.7814506857396     
 GROUPROTATION> Rotating group AMIDE by     97.26575687051701     
 GROUPROTATION> Rotating group 2CH2CH3 by     59.31583615947503     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.81953887076533     
Qu        948 E=      -53.0521635804 steps=  256 RMS= 0.55060E-04 Markov E=    -59.18664951     t=      131.2
 GROUPROTATION> Rotating group NH2 by    -17.05806563153570     
 GROUPROTATION> Rotating group CH2CH31 by    -51.80587102133527     
 GROUPROTATION> Rotating group CH2CH32 by     3.155153284308891     
 GROUPROTATION> Rotating group 2CH2CH3 by    -71.52236862722327     
Qu        949 E=      -54.5283001605 steps=  238 RMS= 0.47682E-04 Markov E=    -53.05216358     t=      131.3
 GROUPROTATION> Rotating group COO by     53.31924984690195     
 GROUPROTATION> Rotating group AMIDE by     111.6446780161032     
 GROUPROTATION> Rotating group CH2CH32 by     89.17457051014682     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.59034937786720     
Qu        950 E=      -63.0699757663 steps=  378 RMS= 0.75146E-04 Markov E=    -54.52830016     t=      131.5
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     44.61297648337673     
 GROUPROTATION> Rotating group NH2 by     113.6409826003204     
 GROUPROTATION> Rotating group CH2CH31 by     7.338921754634330     
 GROUPROTATION> Rotating group O2CH2CH3 by    -91.78498536526604     
Qu        951 E=      -61.6336623781 steps=  298 RMS= 0.90711E-04 Markov E=    -63.06997577     t=      131.7
 GROUPROTATION> Rotating group NH2 by    -20.52004984217469     
Qu        952 E=      -61.6336623057 steps=  204 RMS= 0.56659E-04 Markov E=    -61.63366238     t=      131.8
 GROUPROTATION> Rotating group COO by     96.37846487209016     
 GROUPROTATION> Rotating group CH2CH31 by     102.9820580119579     
 GROUPROTATION> Rotating group 2CH2CH3 by    -4.702176693818665     
Qu        953 E=      -61.0127081860 steps=  226 RMS= 0.73724E-04 Markov E=    -61.63366231     t=      132.0
 GROUPROTATION> Rotating group NH2 by    -148.4175995657857     
 GROUPROTATION> Rotating group CH2CH32 by     76.99866324717914     
Qu        954 E=      -59.1111962492 steps=  233 RMS= 0.54674E-04 Markov E=    -61.63366231     t=      132.1
 GROUPROTATION> Rotating group COO by    -138.4323921239352     
 GROUPROTATION> Rotating group CH2CH31 by     42.91440712396606     
 GROUPROTATION> Rotating group O2CH2CH3 by    -72.25173623028820     
Qu        955 E=      -60.7456284652 steps=  247 RMS= 0.82405E-04 Markov E=    -59.11119625     t=      132.2
 GROUPROTATION> Rotating group COO by     36.99295484329097     
 GROUPROTATION> Rotating group AMIDE by    -91.71976281283290     
 GROUPROTATION> Rotating group CH2CH31 by     78.64193734541949     
Qu        956 E=      -59.2072028983 steps=  263 RMS= 0.40785E-04 Markov E=    -60.74562847     t=      132.4
 GROUPROTATION> Rotating group CH2CH31 by     177.2288647904038     
 GROUPROTATION> Rotating group O2CH2CH3 by     14.30394032174321     
Qu        957 E=      -59.1853355364 steps=  244 RMS= 0.86687E-04 Markov E=    -60.74562847     t=      132.5
 GROUPROTATION> Rotating group 2CH2CH3 by     140.9902087169517     
 GROUPROTATION> Rotating group O2CH2CH3 by     17.42184011335167     
Qu        958 E=      -58.0076398093 steps=  270 RMS= 0.88387E-04 Markov E=    -60.74562847     t=      132.7
 GROUPROTATION> Rotating group COO by    -25.23084344007120     
 GROUPROTATION> Rotating group NH2 by     58.42509582563133     
 GROUPROTATION> Rotating group CH2CH32 by    -131.6534553246105     
Qu        959 E=      -59.0529250545 steps=  236 RMS= 0.90112E-04 Markov E=    -58.00763981     t=      132.8
 GROUPROTATION> Rotating group COO by    0.5154446116925593     
 GROUPROTATION> Rotating group CH2CH31 by    -53.55225466607902     
 GROUPROTATION> Rotating group CH2CH32 by    -105.2519740393532     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.2449083159470     
Qu        960 E=      -46.1692054271 steps=  265 RMS= 0.65223E-04 Markov E=    -59.05292505     t=      132.9
 GROUPROTATION> Rotating group CH2CH31 by    -135.7752221841741     
Qu        961 E=      -60.8221952896 steps=  216 RMS= 0.49399E-04 Markov E=    -59.05292505     t=      133.1
 GROUPROTATION> Rotating group COO by     46.43765814556635     
 GROUPROTATION> Rotating group NH2 by     26.69217779082879     
 GROUPROTATION> Rotating group AMIDE by    -132.3300088849111     
 GROUPROTATION> Rotating group 2CH2CH3 by     26.57593173945583     
Qu        962 E=      -58.3276221183 steps=  222 RMS= 0.80022E-04 Markov E=    -60.82219529     t=      133.2
 GROUPROTATION> Rotating group NH2 by     122.5790841591845     
 GROUPROTATION> Rotating group CH2CH31 by    -125.0041874387583     
 GROUPROTATION> Rotating group CH2CH32 by    -77.59523849743955     
 GROUPROTATION> Rotating group 2CH2CH3 by    -52.80750667856669     
Qu        963 E=      -58.5508018273 steps=  275 RMS= 0.34166E-04 Markov E=    -60.82219529     t=      133.3
 GROUPROTATION> Rotating group AMIDE by    -48.20501192501263     
 GROUPROTATION> Rotating group CH2CH31 by     4.973534045329844     
 GROUPROTATION> Rotating group CH2CH32 by     147.0778938699364     
Qu        964 E=      -60.6462245996 steps=  245 RMS= 0.32905E-04 Markov E=    -60.82219529     t=      133.5
 GROUPROTATION> Rotating group COO by     75.28950340984895     
 GROUPROTATION> Rotating group NH2 by     37.14650802048762     
 GROUPROTATION> Rotating group AMIDE by    -19.17590322234797     
 GROUPROTATION> Rotating group CH2CH31 by     173.3333603235101     
 GROUPROTATION> Rotating group O2CH2CH3 by     130.4935600417689     
Qu        965 E=      -59.7376810097 steps=  363 RMS= 0.54886E-04 Markov E=    -60.64622460     t=      133.7
 GROUPROTATION> Rotating group NH2 by     23.82808014549655     
 GROUPROTATION> Rotating group AMIDE by     149.1074296339129     
 GROUPROTATION> Rotating group CH2CH31 by    -88.10801555749353     
 GROUPROTATION> Rotating group 2CH2CH3 by    -12.04447171306078     
 GROUPROTATION> Rotating group O2CH2CH3 by    -113.6279100507721     
Qu        966 E=      -60.0479971127 steps=  340 RMS= 0.79443E-04 Markov E=    -59.73768101     t=      133.9
 GROUPROTATION> Rotating group NH2 by     74.08775214951834     
 GROUPROTATION> Rotating group AMIDE by     171.4204555408576     
 GROUPROTATION> Rotating group CH2CH32 by     23.44814802413437     
Qu        967 E=      -62.1701816311 steps=  222 RMS= 0.49351E-04 Markov E=    -60.04799711     t=      134.0
 GROUPROTATION> Rotating group COO by    -4.954332905058241     
Qu        968 E=      -62.1701811741 steps=  168 RMS= 0.92715E-04 Markov E=    -62.17018163     t=      134.1
 GROUPROTATION> Rotating group CH2CH31 by    -84.84837927968108     
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.64966659670016     
Qu        969 E=      -60.6082141358 steps=  241 RMS= 0.73350E-04 Markov E=    -62.17018117     t=      134.2
 GROUPROTATION> Rotating group COO by    -130.4725772211023     
Qu        970 E=      -62.1701819979 steps=  211 RMS= 0.43177E-04 Markov E=    -62.17018117     t=      134.4
 GROUPROTATION> Rotating group COO by     103.6397633999913     
 GROUPROTATION> Rotating group NH2 by    -103.3801987257731     
 GROUPROTATION> Rotating group AMIDE by     109.6763786137187     
Qu        971 E=      -60.0479971138 steps=  271 RMS= 0.10098E-04 Markov E=    -62.17018200     t=      134.5
 GROUPROTATION> Rotating group CH2CH32 by     111.1619613738812     
Qu        972 E=      -62.7509765265 steps=  213 RMS= 0.47099E-04 Markov E=    -62.17018200     t=      134.6
 GROUPROTATION> Rotating group COO by     86.35547938604205     
 GROUPROTATION> Rotating group 2CH2CH3 by     153.7343251438965     
Qu        973 E=      -61.1002004361 steps=  256 RMS= 0.88061E-04 Markov E=    -62.75097653     t=      134.8
 GROUPROTATION> Rotating group AMIDE by     44.31128776664580     
Qu        974 E=      -61.1002006143 steps=  227 RMS= 0.48284E-04 Markov E=    -61.10020044     t=      134.9
 GROUPROTATION> Rotating group NH2 by    -22.83759052045978     
 GROUPROTATION> Rotating group AMIDE by     112.6974150185522     
 GROUPROTATION> Rotating group CH2CH31 by     101.7016718863595     
 GROUPROTATION> Rotating group CH2CH32 by    -93.68786585427573     
Qu        975 E=      -62.7234703572 steps=  289 RMS= 0.60711E-04 Markov E=    -61.10020061     t=      135.1
 GROUPROTATION> Rotating group COO by     35.16438788551682     
 GROUPROTATION> Rotating group AMIDE by     78.32355061685399     
 GROUPROTATION> Rotating group CH2CH31 by    -33.71488014189769     
 GROUPROTATION> Rotating group CH2CH32 by     102.2062345967526     
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.28266328227168     
 GROUPROTATION> Rotating group O2CH2CH3 by    -117.3114321220111     
Qu        976 E=      -57.7879290269 steps=  314 RMS= 0.88752E-04 Markov E=    -62.72347036     t=      135.2
 GROUPROTATION> Rotating group NH2 by     106.1740074349349     
 GROUPROTATION> Rotating group CH2CH31 by     135.0243773709930     
 GROUPROTATION> Rotating group CH2CH32 by     3.957196427332943     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.5920134755061     
Qu        977 E=      -57.2563035496 steps=  233 RMS= 0.69896E-04 Markov E=    -62.72347036     t=      135.4
 GROUPROTATION> Rotating group COO by    -117.2619189515278     
 GROUPROTATION> Rotating group NH2 by     53.30955024157926     
 GROUPROTATION> Rotating group CH2CH31 by    -44.96203813548620     
 GROUPROTATION> Rotating group CH2CH32 by    -34.67338430398524     
Qu        978 E=      -62.7234699491 steps=  234 RMS= 0.64477E-04 Markov E=    -62.72347036     t=      135.5
 GROUPROTATION> Rotating group COO by     48.50551305713696     
 GROUPROTATION> Rotating group CH2CH31 by    -123.2711928618334     
Qu        979 E=      -61.9911841166 steps=  216 RMS= 0.29837E-04 Markov E=    -62.72346995     t=      135.6
 GROUPROTATION> Rotating group COO by     10.02680367480312     
 GROUPROTATION> Rotating group NH2 by     15.09353697951981     
 GROUPROTATION> Rotating group CH2CH31 by     5.113294249618754     
 GROUPROTATION> Rotating group 2CH2CH3 by     52.31194426505984     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.32901078965358     
Qu        980 E=      -62.1701816300 steps=  250 RMS= 0.77943E-04 Markov E=    -61.99118412     t=      135.8
 GROUPROTATION> Rotating group NH2 by    -148.6128010057907     
 GROUPROTATION> Rotating group AMIDE by     142.3799099923997     
 GROUPROTATION> Rotating group 2CH2CH3 by     150.9679464652128     
Qu        981 E=      -58.0711041898 steps=  306 RMS= 0.98720E-04 Markov E=    -62.17018163     t=      135.9
 GROUPROTATION> Rotating group COO by    -148.6639407762568     
 GROUPROTATION> Rotating group NH2 by     154.2009325998394     
 GROUPROTATION> Rotating group CH2CH32 by     87.13349174874173     
Qu        982 E=      -62.1528780671 steps=  225 RMS= 0.83845E-04 Markov E=    -62.17018163     t=      136.1
 GROUPROTATION> Rotating group COO by     167.1090087187610     
 GROUPROTATION> Rotating group NH2 by     52.52062928979018     
 GROUPROTATION> Rotating group AMIDE by    -174.1366031562666     
 GROUPROTATION> Rotating group CH2CH31 by     76.49656315510236     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.9205888713558     
Qu        983 E=      -57.8939635801 steps=  298 RMS= 0.59361E-04 Markov E=    -62.15287807     t=      136.2
 GROUPROTATION> Rotating group COO by     13.82234489995546     
 GROUPROTATION> Rotating group NH2 by    -152.9557642524676     
 GROUPROTATION> Rotating group 2CH2CH3 by    -65.87171244781909     
Qu        984 E=      -62.7509765262 steps=  292 RMS= 0.56375E-04 Markov E=    -62.15287807     t=      136.4
 GROUPROTATION> Rotating group COO by     86.21919858784786     
 GROUPROTATION> Rotating group NH2 by    -158.3164324268870     
 GROUPROTATION> Rotating group AMIDE by    0.7917984739876349     
 GROUPROTATION> Rotating group CH2CH32 by    -72.38264596926473     
Qu        985 E=      -62.7253740764 steps=  231 RMS= 0.74917E-04 Markov E=    -62.75097653     t=      136.5
 GROUPROTATION> Rotating group COO by    -70.96430033046258     
 GROUPROTATION> Rotating group AMIDE by    -79.68085237668069     
 GROUPROTATION> Rotating group O2CH2CH3 by     79.60324152986146     
Qu        986 E=      -62.2580383858 steps=  295 RMS= 0.53408E-04 Markov E=    -62.72537408     t=      136.7
 GROUPROTATION> Rotating group COO by    -61.91926507059912     
 GROUPROTATION> Rotating group CH2CH31 by    -79.20094084372269     
 GROUPROTATION> Rotating group 2CH2CH3 by    -72.63437344278555     
Qu        987 E=      -60.1280694397 steps=  256 RMS= 0.22224E-04 Markov E=    -62.25803839     t=      136.8
 GROUPROTATION> Rotating group NH2 by     28.68863580312392     
 GROUPROTATION> Rotating group AMIDE by     1.921842256972641     
Qu        988 E=      -62.2580383454 steps=  215 RMS= 0.34955E-04 Markov E=    -62.25803839     t=      137.0
 GROUPROTATION> Rotating group AMIDE by    -66.96138215474456     
 GROUPROTATION> Rotating group O2CH2CH3 by     70.92780089122277     
Qu        989 E=      -60.9983596824 steps=  246 RMS= 0.83849E-04 Markov E=    -62.25803835     t=      137.1
 GROUPROTATION> Rotating group COO by     30.59349593663986     
 GROUPROTATION> Rotating group CH2CH32 by     138.5953595070653     
Qu        990 E=      -63.2946147256 steps=  280 RMS= 0.49718E-04 Markov E=    -62.25803835     t=      137.3
Qu        991 E=      -63.2946147256 steps=    0 RMS= 0.49718E-04 Markov E=    -63.29461473     t=      137.3
 GROUPROTATION> Rotating group COO by     97.94939131399340     
 GROUPROTATION> Rotating group AMIDE by    -5.821385419615688     
 GROUPROTATION> Rotating group CH2CH31 by     158.4305116595114     
 GROUPROTATION> Rotating group CH2CH32 by     77.06854873677084     
Qu        992 E=      -61.7301836252 steps=  241 RMS= 0.69962E-04 Markov E=    -63.29461473     t=      137.4
 GROUPROTATION> Rotating group COO by     60.60844694918592     
 GROUPROTATION> Rotating group NH2 by     98.18081415353183     
Qu        993 E=      -61.2238425194 steps=  209 RMS= 0.42314E-04 Markov E=    -61.73018363     t=      137.5
 GROUPROTATION> Rotating group COO by    -54.25150083099429     
 GROUPROTATION> Rotating group AMIDE by    -90.56225967325915     
 GROUPROTATION> Rotating group CH2CH31 by    -111.9200013288499     
 GROUPROTATION> Rotating group CH2CH32 by     105.0149098674731     
Qu        994 E=      -60.1738598441 steps=  262 RMS= 0.60800E-04 Markov E=    -61.22384252     t=      137.7
 GROUPROTATION> Rotating group AMIDE by     88.73650593561992     
 GROUPROTATION> Rotating group CH2CH31 by    -51.60296643389668     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.8396108063605     
Qu        995 E=      -58.4842731022 steps=  349 RMS= 0.94017E-04 Markov E=    -61.22384252     t=      137.9
 GROUPROTATION> Rotating group COO by    -47.41319382837421     
 GROUPROTATION> Rotating group NH2 by     143.4887613760042     
 GROUPROTATION> Rotating group CH2CH32 by     87.43300627344972     
 GROUPROTATION> Rotating group 2CH2CH3 by    -38.44518323259436     
Qu        996 E=      -60.7456284648 steps=  296 RMS= 0.83100E-04 Markov E=    -61.22384252     t=      138.0
 GROUPROTATION> Rotating group COO by     63.40224931008939     
 GROUPROTATION> Rotating group NH2 by    -51.94899620752187     
Qu        997 E=      -61.2238424785 steps=  209 RMS= 0.87542E-04 Markov E=    -61.22384252     t=      138.2
 GROUPROTATION> Rotating group NH2 by     60.36670449372322     
 GROUPROTATION> Rotating group AMIDE by     43.66522997498222     
Qu        998 E=      -61.2238423019 steps=  239 RMS= 0.85044E-04 Markov E=    -61.22384248     t=      138.3
 GROUPROTATION> Rotating group COO by    -66.20910761193171     
 GROUPROTATION> Rotating group 2CH2CH3 by    -115.6633135871290     
 GROUPROTATION> Rotating group O2CH2CH3 by    -109.0983039601813     
Qu        999 E=      -63.7701914999 steps=  300 RMS= 0.92292E-04 Markov E=    -61.22384230     t=      138.5
 GROUPROTATION> Rotating group COO by    -69.72528684907388     
 GROUPROTATION> Rotating group NH2 by    -85.37315105843854     
 GROUPROTATION> Rotating group AMIDE by     80.58959813259399     
Qu       1000 E=      -64.2312206951 steps=  264 RMS= 0.23917E-04 Markov E=    -63.77019150     t=      138.6
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     143.5082798357730     
 GROUPROTATION> Rotating group NH2 by     141.3398492732555     
 GROUPROTATION> Rotating group CH2CH31 by    -175.6932090131442     
 GROUPROTATION> Rotating group CH2CH32 by     74.51890585771885     
 GROUPROTATION> Rotating group O2CH2CH3 by     11.89839623747048     
Qu       1001 E=      -60.5187082007 steps=  229 RMS= 0.87433E-04 Markov E=    -64.23122070     t=      138.8
Qu       1002 E=      -64.2312206951 steps=    0 RMS= 0.23917E-04 Markov E=    -64.23122070     t=      138.8
 GROUPROTATION> Rotating group COO by    -140.4645353867367     
 GROUPROTATION> Rotating group AMIDE by     49.29242959954100     
Qu       1003 E=      -64.2312209684 steps=  229 RMS= 0.81261E-04 Markov E=    -64.23122070     t=      138.9
 GROUPROTATION> Rotating group COO by    -22.44149181669266     
 GROUPROTATION> Rotating group NH2 by    -104.5452963218537     
 GROUPROTATION> Rotating group AMIDE by     102.8616505714866     
 GROUPROTATION> Rotating group CH2CH32 by     37.42223359282796     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.81286597511064     
Qu       1004 E=      -63.0699757665 steps=  319 RMS= 0.56072E-04 Markov E=    -64.23122097     t=      139.1
 GROUPROTATION> Rotating group NH2 by     45.70920729425657     
 GROUPROTATION> Rotating group CH2CH32 by    -8.364444842354111     
 GROUPROTATION> Rotating group 2CH2CH3 by     21.39346899248535     
 GROUPROTATION> Rotating group O2CH2CH3 by     10.05688296679793     
Qu       1005 E=      -64.2312210897 steps=  224 RMS= 0.70500E-04 Markov E=    -64.23122097     t=      139.2
 GROUPROTATION> Rotating group NH2 by     128.6244366831249     
 GROUPROTATION> Rotating group AMIDE by     69.04939303648943     
 GROUPROTATION> Rotating group O2CH2CH3 by    -131.7562101932019     
Qu       1006 E=      -61.3292774866 steps=  291 RMS= 0.99390E-04 Markov E=    -64.23122109     t=      139.4
 GROUPROTATION> Rotating group COO by    0.7029803694864745     
 GROUPROTATION> Rotating group AMIDE by     114.6795783601203     
 GROUPROTATION> Rotating group CH2CH31 by    -149.5595260783219     
Qu       1007 E=      -63.4083072055 steps=  254 RMS= 0.61158E-04 Markov E=    -64.23122109     t=      139.5
 GROUPROTATION> Rotating group COO by     74.84098983862275     
 GROUPROTATION> Rotating group CH2CH31 by     42.54099475961583     
Qu       1008 E=      -63.4083072048 steps=  244 RMS= 0.60823E-04 Markov E=    -63.40830721     t=      139.6
 GROUPROTATION> Rotating group COO by    -27.81151172542797     
 GROUPROTATION> Rotating group NH2 by     178.9250922260009     
 GROUPROTATION> Rotating group AMIDE by     111.1324104183038     
 GROUPROTATION> Rotating group CH2CH31 by     21.24373854033337     
 GROUPROTATION> Rotating group 2CH2CH3 by    -67.70421315022129     
Qu       1009 E=      -58.2848380103 steps=  299 RMS= 0.84199E-04 Markov E=    -63.40830720     t=      139.8
 GROUPROTATION> Rotating group COO by     15.03732006151696     
 GROUPROTATION> Rotating group NH2 by     71.96307313435223     
 GROUPROTATION> Rotating group AMIDE by    -11.86316727984863     
 GROUPROTATION> Rotating group 2CH2CH3 by    -169.6291944038831     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.3568816517201     
Qu       1010 E=      -60.8221961153 steps=  378 RMS= 0.98729E-04 Markov E=    -63.40830720     t=      140.0
 GROUPROTATION> Rotating group COO by     25.87771964384130     
 GROUPROTATION> Rotating group 2CH2CH3 by    -83.60735271263663     
Qu       1011 E=      -61.9716890844 steps=  243 RMS= 0.86855E-04 Markov E=    -63.40830720     t=      140.2
 GROUPROTATION> Rotating group COO by    -108.9385675807669     
 GROUPROTATION> Rotating group NH2 by    -42.70933884616939     
 GROUPROTATION> Rotating group AMIDE by    -17.31753205886377     
 GROUPROTATION> Rotating group CH2CH31 by    -145.6782949710336     
 GROUPROTATION> Rotating group CH2CH32 by     157.3073916307816     
Qu       1012 E=      -60.9836710974 steps=  269 RMS= 0.57464E-04 Markov E=    -63.40830720     t=      140.3
 GROUPROTATION> Rotating group COO by     147.6447701327289     
 GROUPROTATION> Rotating group AMIDE by    -33.56850939467085     
 GROUPROTATION> Rotating group CH2CH32 by     52.47300447904617     
 GROUPROTATION> Rotating group O2CH2CH3 by     117.8408584082853     
Qu       1013 E=      -60.1280694381 steps=  286 RMS= 0.77270E-04 Markov E=    -60.98367110     t=      140.5
 GROUPROTATION> Rotating group COO by     7.022055676857804     
 GROUPROTATION> Rotating group CH2CH31 by     108.2970576050328     
Qu       1014 E=      -62.7253740916 steps=  228 RMS= 0.91162E-04 Markov E=    -60.12806944     t=      140.6
 GROUPROTATION> Rotating group COO by     59.21616736779987     
 GROUPROTATION> Rotating group CH2CH31 by    -176.6997119782461     
 GROUPROTATION> Rotating group 2CH2CH3 by     1.277515722725577     
Qu       1015 E=      -61.7474415875 steps=  246 RMS= 0.65282E-04 Markov E=    -62.72537409     t=      140.8
 GROUPROTATION> Rotating group NH2 by    -155.2389339669279     
 GROUPROTATION> Rotating group AMIDE by    -172.7252129690079     
 GROUPROTATION> Rotating group CH2CH31 by     3.505843053097832     
Qu       1016 E=      -58.0617232636 steps=  208 RMS= 0.91030E-04 Markov E=    -61.74744159     t=      140.9
 GROUPROTATION> Rotating group COO by    -72.21238913045039     
 GROUPROTATION> Rotating group 2CH2CH3 by     41.88113689664301     
Qu       1017 E=      -61.7219573886 steps=  243 RMS= 0.49188E-04 Markov E=    -61.74744159     t=      141.0
 GROUPROTATION> Rotating group COO by     146.4613880905041     
 GROUPROTATION> Rotating group NH2 by    -17.14652325734877     
 GROUPROTATION> Rotating group AMIDE by    -46.53774195849464     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.0479380289476     
Qu       1018 E=      -60.9134311925 steps=  251 RMS= 0.88916E-04 Markov E=    -61.72195739     t=      141.1
 GROUPROTATION> Rotating group NH2 by    -43.57984536592031     
 GROUPROTATION> Rotating group CH2CH32 by     145.0610519432821     
Qu       1019 E=      -59.4190268509 steps=  191 RMS= 0.75227E-04 Markov E=    -60.91343119     t=      141.3
 GROUPROTATION> Rotating group NH2 by     124.6000813206372     
Qu       1020 E=      -60.1815559791 steps=  200 RMS= 0.81132E-04 Markov E=    -60.91343119     t=      141.4
 GROUPROTATION> Rotating group COO by     70.11624710947588     
 GROUPROTATION> Rotating group 2CH2CH3 by     47.66415775290429     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.17054129457244     
Qu       1021 E=      -60.1815562526 steps=  249 RMS= 0.32727E-04 Markov E=    -60.18155598     t=      141.5
 GROUPROTATION> Rotating group NH2 by     131.6156876283111     
 GROUPROTATION> Rotating group CH2CH31 by     77.99908470186280     
 GROUPROTATION> Rotating group CH2CH32 by     34.59317840923124     
Qu       1022 E=      -58.2648806169 steps=  247 RMS= 0.78683E-04 Markov E=    -60.18155625     t=      141.6
 GROUPROTATION> Rotating group NH2 by    -46.48678059965170     
Qu       1023 E=      -58.2648804479 steps=  198 RMS= 0.86684E-04 Markov E=    -58.26488062     t=      141.8
 GROUPROTATION> Rotating group CH2CH31 by     32.40129816418865     
 GROUPROTATION> Rotating group CH2CH32 by     108.0847919124590     
Qu       1024 E=      -59.7559857838 steps=  224 RMS= 0.41971E-04 Markov E=    -58.26488045     t=      141.9
 GROUPROTATION> Rotating group NH2 by    -165.6994307913147     
 GROUPROTATION> Rotating group AMIDE by    -151.8018743810749     
 GROUPROTATION> Rotating group CH2CH31 by    -10.42131384537913     
 GROUPROTATION> Rotating group O2CH2CH3 by    -57.45244209944622     
Qu       1025 E=      -57.9601973852 steps=  297 RMS= 0.85299E-04 Markov E=    -59.75598578     t=      142.1
 GROUPROTATION> Rotating group COO by    -158.4964647300274     
 GROUPROTATION> Rotating group NH2 by     151.0758839720163     
 GROUPROTATION> Rotating group AMIDE by     48.29641882116209     
 GROUPROTATION> Rotating group CH2CH32 by    -143.6104896384555     
Qu       1026 E=      -54.8397941683 steps=  229 RMS= 0.44485E-04 Markov E=    -57.96019739     t=      142.2
 GROUPROTATION> Rotating group COO by    -60.51578515528019     
 GROUPROTATION> Rotating group CH2CH31 by    -28.20670419422370     
Qu       1027 E=      -57.9601973797 steps=  215 RMS= 0.60302E-04 Markov E=    -57.96019739     t=      142.3
 GROUPROTATION> Rotating group COO by     55.81628931767121     
 GROUPROTATION> Rotating group NH2 by     16.41279787521662     
 GROUPROTATION> Rotating group CH2CH32 by     67.19149086026225     
 GROUPROTATION> Rotating group O2CH2CH3 by     46.83238041862925     
Qu       1028 E=      -57.4303743914 steps=  271 RMS= 0.57665E-04 Markov E=    -57.96019738     t=      142.4
 GROUPROTATION> Rotating group CH2CH32 by    -126.1372913966291     
Qu       1029 E=      -57.9601974931 steps=  211 RMS= 0.46995E-04 Markov E=    -57.43037439     t=      142.6
 GROUPROTATION> Rotating group CH2CH32 by     155.0917838257482     
 GROUPROTATION> Rotating group 2CH2CH3 by     30.46915571521485     
Qu       1030 E=      -56.2281754151 steps=  228 RMS= 0.98238E-04 Markov E=    -57.96019749     t=      142.7
 GROUPROTATION> Rotating group COO by     64.38870485626455     
 GROUPROTATION> Rotating group AMIDE by     123.2764248920649     
 GROUPROTATION> Rotating group CH2CH32 by     39.71512271230359     
Qu       1031 E=      -60.3105360749 steps=  230 RMS= 0.62448E-04 Markov E=    -57.96019749     t=      142.8
 GROUPROTATION> Rotating group COO by    -154.8635988480364     
 GROUPROTATION> Rotating group NH2 by     157.3298195488939     
 GROUPROTATION> Rotating group AMIDE by     92.39427395721397     
Qu       1032 E=      -59.7559869239 steps=  306 RMS= 0.71865E-04 Markov E=    -60.31053607     t=      143.0
 GROUPROTATION> Rotating group COO by    -30.13537432421041     
 GROUPROTATION> Rotating group AMIDE by    -76.25756525557728     
 GROUPROTATION> Rotating group CH2CH32 by    -18.36245975022858     
Qu       1033 E=      -56.5944519226 steps=  250 RMS= 0.70993E-04 Markov E=    -59.75598692     t=      143.1
 GROUPROTATION> Rotating group AMIDE by     137.4984232332282     
 GROUPROTATION> Rotating group CH2CH32 by     171.9503755329125     
Qu       1034 E=      -54.8397941673 steps=  255 RMS= 0.93392E-04 Markov E=    -59.75598692     t=      143.3
 GROUPROTATION> Rotating group COO by    -145.5680472721277     
 GROUPROTATION> Rotating group NH2 by     148.7229699887512     
 GROUPROTATION> Rotating group CH2CH31 by    -116.0437156246561     
 GROUPROTATION> Rotating group CH2CH32 by    -169.4705211014398     
 GROUPROTATION> Rotating group O2CH2CH3 by    -45.01879701368733     
Qu       1035 E=      -60.1718090657 steps=  296 RMS= 0.66901E-04 Markov E=    -59.75598692     t=      143.5
 GROUPROTATION> Rotating group NH2 by    -148.6605847464467     
 GROUPROTATION> Rotating group CH2CH31 by    -70.85267561617226     
 GROUPROTATION> Rotating group O2CH2CH3 by    -99.99634376402391     
Qu       1036 E=      -60.7456284660 steps=  262 RMS= 0.44848E-04 Markov E=    -60.17180907     t=      143.6
 GROUPROTATION> Rotating group NH2 by     10.94757897879216     
Qu       1037 E=      -60.7456284293 steps=  195 RMS= 0.48751E-04 Markov E=    -60.74562847     t=      143.7
 GROUPROTATION> Rotating group COO by    -130.8785261492607     
 GROUPROTATION> Rotating group NH2 by     57.08737699441018     
 GROUPROTATION> Rotating group CH2CH32 by    -147.4376683292153     
 GROUPROTATION> Rotating group 2CH2CH3 by     158.9455435508204     
Qu       1038 E=      -59.0529259770 steps=  296 RMS= 0.99188E-04 Markov E=    -60.74562843     t=      143.9
Qu       1039 E=      -59.0529259770 steps=    0 RMS= 0.99188E-04 Markov E=    -59.05292598     t=      143.9
 GROUPROTATION> Rotating group COO by    -139.0645620022839     
 GROUPROTATION> Rotating group NH2 by     63.32377238457882     
 GROUPROTATION> Rotating group CH2CH32 by     83.94548280872074     
Qu       1040 E=      -58.6633192960 steps=  232 RMS= 0.94052E-04 Markov E=    -59.05292598     t=      144.0
 GROUPROTATION> Rotating group NH2 by    -136.0997635575096     
 GROUPROTATION> Rotating group AMIDE by     147.3841191453513     
 GROUPROTATION> Rotating group CH2CH32 by    -13.29023889947294     
 GROUPROTATION> Rotating group 2CH2CH3 by     173.5505695645799     
 GROUPROTATION> Rotating group O2CH2CH3 by    -105.7603157354760     
Qu       1041 E=      -60.5854693998 steps=  292 RMS= 0.56764E-04 Markov E=    -58.66331930     t=      144.2
 GROUPROTATION> Rotating group NH2 by     16.72000711977200     
 GROUPROTATION> Rotating group CH2CH32 by    -129.0572956115802     
 GROUPROTATION> Rotating group O2CH2CH3 by     79.10812239036187     
Qu       1042 E=      -59.1628459623 steps=  262 RMS= 0.60678E-04 Markov E=    -60.58546940     t=      144.3
 GROUPROTATION> Rotating group NH2 by    -170.4008793091857     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.0111664349674     
Qu       1043 E=      -60.5535716173 steps=  244 RMS= 0.40384E-04 Markov E=    -59.16284596     t=      144.5
 GROUPROTATION> Rotating group COO by    -175.1768626211386     
 GROUPROTATION> Rotating group NH2 by    -127.1450520735943     
 GROUPROTATION> Rotating group CH2CH31 by     130.3364857583116     
 GROUPROTATION> Rotating group 2CH2CH3 by     115.3694075033040     
Qu       1044 E=      -59.2004710981 steps=  260 RMS= 0.60083E-04 Markov E=    -60.55357162     t=      144.6
 GROUPROTATION> Rotating group COO by    -13.61310342625274     
 GROUPROTATION> Rotating group NH2 by    -9.781200299085485     
 GROUPROTATION> Rotating group CH2CH31 by    -120.0417106776722     
Qu       1045 E=      -59.2814572893 steps=  207 RMS= 0.91163E-04 Markov E=    -59.20047110     t=      144.7
 GROUPROTATION> Rotating group NH2 by     23.06434488469930     
Qu       1046 E=      -59.2814577307 steps=  187 RMS= 0.63367E-04 Markov E=    -59.28145729     t=      144.8
 GROUPROTATION> Rotating group CH2CH32 by    -47.30921666957710     
 GROUPROTATION> Rotating group O2CH2CH3 by     8.365880123022746     
Qu       1047 E=      -59.2814578144 steps=  230 RMS= 0.45880E-04 Markov E=    -59.28145773     t=      144.9
 GROUPROTATION> Rotating group NH2 by    -170.4135655510741     
 GROUPROTATION> Rotating group AMIDE by    -142.2807394312835     
 GROUPROTATION> Rotating group CH2CH31 by    -81.12335712733278     
 GROUPROTATION> Rotating group CH2CH32 by    -137.8798455406624     
Qu       1048 E=      -59.8032593707 steps=  267 RMS= 0.66401E-04 Markov E=    -59.28145781     t=      145.1
 GROUPROTATION> Rotating group COO by     173.5924905376588     
 GROUPROTATION> Rotating group AMIDE by     82.02050815902699     
Qu       1049 E=      -59.8032587679 steps=  262 RMS= 0.72018E-04 Markov E=    -59.80325937     t=      145.2
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.33398520466017     
Qu       1050 E=      -59.8032587566 steps=  284 RMS= 0.87884E-04 Markov E=    -59.80325877     t=      145.4
Acceptance ratio for previous     50 steps=  0.7600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -18.18083619768305     
 GROUPROTATION> Rotating group AMIDE by     44.53709836853388     
 GROUPROTATION> Rotating group CH2CH32 by     40.17323750246908     
Qu       1051 E=      -59.8032587202 steps=  223 RMS= 0.64784E-04 Markov E=    -59.80325876     t=      145.5
 GROUPROTATION> Rotating group NH2 by    -165.1284510653651     
 GROUPROTATION> Rotating group AMIDE by     126.7917327507580     
 GROUPROTATION> Rotating group CH2CH31 by     7.175226902219016     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.5020623815740     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.5830669982587     
Qu       1052 E=      -54.6668759389 steps=  394 RMS= 0.66535E-04 Markov E=    -59.80325872     t=      145.8
 GROUPROTATION> Rotating group NH2 by    -58.63243651254053     
 GROUPROTATION> Rotating group AMIDE by    -30.81503130354995     
Qu       1053 E=      -59.8032587686 steps=  247 RMS= 0.53254E-04 Markov E=    -59.80325872     t=      145.9
 GROUPROTATION> Rotating group NH2 by     47.33556676168825     
Qu       1054 E=      -59.8032587694 steps=  228 RMS= 0.25242E-04 Markov E=    -59.80325877     t=      146.0
 GROUPROTATION> Rotating group COO by    -178.3915879667493     
Qu       1055 E=      -59.8032591666 steps=  146 RMS= 0.99874E-04 Markov E=    -59.80325877     t=      146.1
 GROUPROTATION> Rotating group NH2 by    -17.92430884548670     
Qu       1056 E=      -59.8032589662 steps=  198 RMS= 0.77768E-04 Markov E=    -59.80325917     t=      146.2
 GROUPROTATION> Rotating group AMIDE by    -147.9544971445324     
 GROUPROTATION> Rotating group CH2CH31 by    -43.67844040447574     
 GROUPROTATION> Rotating group O2CH2CH3 by     7.756835821033796     
Qu       1057 E=      -60.5236314546 steps=  231 RMS= 0.90541E-04 Markov E=    -59.80325897     t=      146.4
 GROUPROTATION> Rotating group COO by    -30.61665600486222     
 GROUPROTATION> Rotating group CH2CH31 by     156.8227488158882     
 GROUPROTATION> Rotating group CH2CH32 by     16.40733768110513     
Qu       1058 E=      -57.1076366910 steps=  222 RMS= 0.85420E-04 Markov E=    -60.52363145     t=      146.5
 GROUPROTATION> Rotating group COO by    -32.56292340200299     
 GROUPROTATION> Rotating group AMIDE by     109.3678095605578     
 GROUPROTATION> Rotating group CH2CH31 by    -156.0609329055005     
 GROUPROTATION> Rotating group CH2CH32 by    -134.9687271970596     
Qu       1059 E=      -60.1659257338 steps=  266 RMS= 0.44869E-04 Markov E=    -60.52363145     t=      146.6
 GROUPROTATION> Rotating group CH2CH31 by    -32.92849819360426     
 GROUPROTATION> Rotating group CH2CH32 by    0.6007323454555724     
Qu       1060 E=      -60.1659237925 steps=  213 RMS= 0.78831E-04 Markov E=    -60.16592573     t=      146.7
 GROUPROTATION> Rotating group NH2 by    -28.29705265516364     
 GROUPROTATION> Rotating group 2CH2CH3 by    -120.9171291119673     
Qu       1061 E=      -60.7296733548 steps=  247 RMS= 0.31720E-04 Markov E=    -60.16592379     t=      146.9
 GROUPROTATION> Rotating group COO by     61.30134978469984     
 GROUPROTATION> Rotating group NH2 by    -35.52329572827246     
 GROUPROTATION> Rotating group AMIDE by    -141.1465452373999     
 GROUPROTATION> Rotating group CH2CH31 by    -115.6029253247759     
 GROUPROTATION> Rotating group CH2CH32 by     158.7609562831526     
 GROUPROTATION> Rotating group 2CH2CH3 by     57.50542196850269     
Qu       1062 E=      -58.5091750181 steps=  311 RMS= 0.80211E-04 Markov E=    -60.72967335     t=      147.1
 GROUPROTATION> Rotating group COO by    -90.25966157691407     
 GROUPROTATION> Rotating group AMIDE by     158.3457173198710     
 GROUPROTATION> Rotating group CH2CH32 by    -140.1050560261154     
 GROUPROTATION> Rotating group 2CH2CH3 by    -20.36247506473677     
Qu       1063 E=      -60.7794911109 steps=  274 RMS= 0.89391E-04 Markov E=    -60.72967335     t=      147.2
 GROUPROTATION> Rotating group COO by    -75.90425778546739     
 GROUPROTATION> Rotating group NH2 by     172.6309527230671     
 GROUPROTATION> Rotating group AMIDE by    -93.12280272588001     
 GROUPROTATION> Rotating group 2CH2CH3 by    -53.71571852654460     
 GROUPROTATION> Rotating group O2CH2CH3 by     136.3475612629517     
Qu       1064 E=      -59.2004704817 steps=  270 RMS= 0.68372E-04 Markov E=    -60.77949111     t=      147.4
 GROUPROTATION> Rotating group COO by    -86.27752245211724     
 GROUPROTATION> Rotating group NH2 by     166.9781550292690     
 GROUPROTATION> Rotating group AMIDE by     77.48920640939886     
 GROUPROTATION> Rotating group 2CH2CH3 by     60.03391101310536     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.19004931260424     
Qu       1065 E=      -57.5776478101 steps=  302 RMS= 0.35853E-04 Markov E=    -59.20047048     t=      147.5
 GROUPROTATION> Rotating group COO by     108.4470636949302     
 GROUPROTATION> Rotating group CH2CH31 by     115.5860247659965     
 GROUPROTATION> Rotating group 2CH2CH3 by     42.33192453526772     
Qu       1066 E=      -60.1790010274 steps=  226 RMS= 0.99309E-04 Markov E=    -59.20047048     t=      147.7
 GROUPROTATION> Rotating group NH2 by     51.50234501306543     
 GROUPROTATION> Rotating group CH2CH32 by     57.61077603990046     
Qu       1067 E=      -60.1738603828 steps=  234 RMS= 0.21704E-04 Markov E=    -60.17900103     t=      147.8
 GROUPROTATION> Rotating group NH2 by     11.90588662261986     
 GROUPROTATION> Rotating group AMIDE by     122.1395194203347     
 GROUPROTATION> Rotating group CH2CH31 by    -40.90851866024425     
 GROUPROTATION> Rotating group O2CH2CH3 by    -30.36681681962098     
Qu       1068 E=      -62.1701820961 steps=  269 RMS= 0.75103E-04 Markov E=    -60.17386038     t=      147.9
 GROUPROTATION> Rotating group AMIDE by     139.3017831062508     
 GROUPROTATION> Rotating group CH2CH31 by    -90.59910664108941     
Qu       1069 E=      -57.4979486096 steps=  240 RMS= 0.38743E-04 Markov E=    -62.17018210     t=      148.1
 GROUPROTATION> Rotating group AMIDE by    -30.76288340111899     
Qu       1070 E=      -62.1701820974 steps=  219 RMS= 0.27039E-04 Markov E=    -62.17018210     t=      148.2
 GROUPROTATION> Rotating group COO by    -177.7924611998187     
 GROUPROTATION> Rotating group CH2CH32 by    -61.08606791904498     
Qu       1071 E=      -60.8636436307 steps=  236 RMS= 0.55598E-04 Markov E=    -62.17018210     t=      148.3
 GROUPROTATION> Rotating group COO by    -62.46889017552797     
 GROUPROTATION> Rotating group NH2 by     44.03195287530539     
 GROUPROTATION> Rotating group CH2CH32 by     20.28726902802159     
 GROUPROTATION> Rotating group 2CH2CH3 by     176.8348817753438     
 GROUPROTATION> Rotating group O2CH2CH3 by    0.4663557786444805     
Qu       1072 E=      -60.2679427766 steps=  334 RMS= 0.69955E-04 Markov E=    -62.17018210     t=      148.5
 GROUPROTATION> Rotating group CH2CH31 by     55.76871171837635     
 GROUPROTATION> Rotating group O2CH2CH3 by    -54.43581014809065     
Qu       1073 E=      -62.1701820962 steps=  261 RMS= 0.68457E-04 Markov E=    -62.17018210     t=      148.7
 GROUPROTATION> Rotating group NH2 by    -87.97275500443097     
Qu       1074 E=      -62.7253740715 steps=  203 RMS= 0.64827E-04 Markov E=    -62.17018210     t=      148.8
 GROUPROTATION> Rotating group COO by    -132.4394461904098     
 GROUPROTATION> Rotating group NH2 by     159.8313958025588     
 GROUPROTATION> Rotating group AMIDE by     110.3395949701802     
 GROUPROTATION> Rotating group 2CH2CH3 by    -77.15473621765589     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.23927664031289     
Qu       1075 E=      -60.1738598466 steps=  366 RMS= 0.83463E-04 Markov E=    -62.72537407     t=      149.0
 GROUPROTATION> Rotating group AMIDE by     150.4845835359391     
 GROUPROTATION> Rotating group CH2CH32 by    -116.3657836808158     
 GROUPROTATION> Rotating group O2CH2CH3 by    -71.83499218238676     
Qu       1076 E=      -60.6642809475 steps=  266 RMS= 0.89116E-04 Markov E=    -62.72537407     t=      149.2
 GROUPROTATION> Rotating group COO by    -176.5873748378723     
 GROUPROTATION> Rotating group NH2 by     75.06131641617856     
 GROUPROTATION> Rotating group CH2CH31 by     88.99928811482168     
 GROUPROTATION> Rotating group CH2CH32 by     74.65209499101738     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.9799905651928     
Qu       1077 E=      -62.7234699748 steps=  317 RMS= 0.74802E-04 Markov E=    -62.72537407     t=      149.3
 GROUPROTATION> Rotating group NH2 by     9.300555104895905     
 GROUPROTATION> Rotating group CH2CH32 by    -93.66470204746690     
Qu       1078 E=      -63.7701915012 steps=  217 RMS= 0.29309E-04 Markov E=    -62.72346997     t=      149.5
 GROUPROTATION> Rotating group COO by     145.5816472989939     
 GROUPROTATION> Rotating group CH2CH32 by     53.97540826824758     
Qu       1079 E=      -63.7701917001 steps=  227 RMS= 0.92421E-04 Markov E=    -63.77019150     t=      149.6
 GROUPROTATION> Rotating group COO by     173.5068733323890     
 GROUPROTATION> Rotating group NH2 by    -45.15074393778578     
 GROUPROTATION> Rotating group CH2CH31 by    -63.68702758312094     
Qu       1080 E=      -63.7701915009 steps=  233 RMS= 0.43951E-04 Markov E=    -63.77019170     t=      149.7
 GROUPROTATION> Rotating group NH2 by    -147.5025964134549     
Qu       1081 E=      -64.2312205507 steps=  217 RMS= 0.62239E-04 Markov E=    -63.77019150     t=      149.8
 GROUPROTATION> Rotating group COO by     161.0595165100449     
 GROUPROTATION> Rotating group NH2 by     97.05504640255238     
 GROUPROTATION> Rotating group AMIDE by    -105.3170027230006     
 GROUPROTATION> Rotating group CH2CH32 by     4.324566765815310     
Qu       1082 E=      -61.7474181073 steps=  230 RMS= 0.38079E-04 Markov E=    -64.23122055     t=      150.0
 GROUPROTATION> Rotating group COO by    -86.78881149508254     
 GROUPROTATION> Rotating group AMIDE by     61.20897872557685     
Qu       1083 E=      -64.2312206950 steps=  263 RMS= 0.34230E-04 Markov E=    -64.23122055     t=      150.1
 GROUPROTATION> Rotating group 2CH2CH3 by     169.6933745247075     
Qu       1084 E=      -61.7301836211 steps=  322 RMS= 0.41581E-04 Markov E=    -64.23122070     t=      150.3
 GROUPROTATION> Rotating group NH2 by     147.4331566387181     
 GROUPROTATION> Rotating group CH2CH31 by     64.57736890991882     
 GROUPROTATION> Rotating group CH2CH32 by     82.36609156704908     
Qu       1085 E=      -62.7234699749 steps=  230 RMS= 0.56329E-04 Markov E=    -64.23122070     t=      150.4
 GROUPROTATION> Rotating group NH2 by     112.2540109633839     
 GROUPROTATION> Rotating group CH2CH32 by     25.71280444325815     
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.72622470172539     
Qu       1086 E=      -62.0126166370 steps=  270 RMS= 0.61432E-04 Markov E=    -62.72346997     t=      150.6
 GROUPROTATION> Rotating group COO by    -72.80872914787392     
 GROUPROTATION> Rotating group AMIDE by     86.36802164713852     
 GROUPROTATION> Rotating group CH2CH32 by    -133.3877616474273     
Qu       1087 E=      -60.5535716168 steps=  279 RMS= 0.58948E-04 Markov E=    -62.01261664     t=      150.7
 GROUPROTATION> Rotating group NH2 by     77.82869633499894     
 GROUPROTATION> Rotating group CH2CH31 by    -100.2162623459956     
Qu       1088 E=      -62.3200120191 steps=  257 RMS= 0.78001E-04 Markov E=    -62.01261664     t=      150.9
 GROUPROTATION> Rotating group COO by    -35.52593478541535     
 GROUPROTATION> Rotating group NH2 by    -150.1218853111589     
 GROUPROTATION> Rotating group AMIDE by     43.84185701787283     
 GROUPROTATION> Rotating group CH2CH32 by     25.15041483219797     
 GROUPROTATION> Rotating group O2CH2CH3 by     132.1950216150818     
Qu       1089 E=      -61.1478595795 steps=  263 RMS= 0.71787E-04 Markov E=    -62.32001202     t=      151.0
 GROUPROTATION> Rotating group COO by    -8.789901700797794     
 GROUPROTATION> Rotating group NH2 by     129.9755420862825     
Qu       1090 E=      -62.2580378613 steps=  209 RMS= 0.81035E-04 Markov E=    -61.14785958     t=      151.1
 GROUPROTATION> Rotating group NH2 by     31.32039456392424     
 GROUPROTATION> Rotating group CH2CH31 by     9.473488422599434     
Qu       1091 E=      -62.2580381844 steps=  215 RMS= 0.95208E-04 Markov E=    -62.25803786     t=      151.3
 GROUPROTATION> Rotating group COO by     129.3907687982309     
 GROUPROTATION> Rotating group NH2 by     23.99370888662327     
 GROUPROTATION> Rotating group AMIDE by    -130.6251007529872     
 GROUPROTATION> Rotating group CH2CH31 by     19.24142186296176     
 GROUPROTATION> Rotating group CH2CH32 by    -79.92835523145693     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.86176528434396     
Qu       1092 E=      -57.6964145848 steps=  249 RMS= 0.83097E-04 Markov E=    -62.25803818     t=      151.4
 GROUPROTATION> Rotating group COO by     24.42541588552708     
Qu       1093 E=      -62.2580380611 steps=  209 RMS= 0.62577E-04 Markov E=    -62.25803818     t=      151.5
 GROUPROTATION> Rotating group NH2 by    -55.53092284903383     
 GROUPROTATION> Rotating group CH2CH31 by     13.10895640177636     
 GROUPROTATION> Rotating group CH2CH32 by     37.17957881322100     
 GROUPROTATION> Rotating group 2CH2CH3 by     61.72374234824407     
Qu       1094 E=      -60.6462245995 steps=  249 RMS= 0.45599E-04 Markov E=    -62.25803806     t=      151.7
 GROUPROTATION> Rotating group COO by     112.9805272893504     
 GROUPROTATION> Rotating group CH2CH31 by     44.75499220045202     
Qu       1095 E=      -60.6462253657 steps=  243 RMS= 0.73078E-04 Markov E=    -60.64622460     t=      151.8
 GROUPROTATION> Rotating group COO by    -169.2493827155978     
 GROUPROTATION> Rotating group NH2 by     26.04298720851552     
 GROUPROTATION> Rotating group O2CH2CH3 by     54.24192106120845     
Qu       1096 E=      -60.6462245995 steps=  295 RMS= 0.50858E-04 Markov E=    -60.64622537     t=      152.0
 GROUPROTATION> Rotating group COO by     27.26928888325155     
 GROUPROTATION> Rotating group NH2 by     106.6831488670968     
 GROUPROTATION> Rotating group AMIDE by     96.82201615699783     
 GROUPROTATION> Rotating group CH2CH31 by     20.65863785562316     
 GROUPROTATION> Rotating group 2CH2CH3 by    -76.84864034446922     
Qu       1097 E=      -62.1701816308 steps=  292 RMS= 0.43676E-04 Markov E=    -60.64622460     t=      152.1
 GROUPROTATION> Rotating group NH2 by    -156.7614446657016     
 GROUPROTATION> Rotating group CH2CH31 by    -123.8986676077173     
Qu       1098 E=      -60.1659251263 steps=  234 RMS= 0.47930E-04 Markov E=    -62.17018163     t=      152.3
 GROUPROTATION> Rotating group COO by    -179.5659098212164     
 GROUPROTATION> Rotating group NH2 by    -93.53005962440278     
 GROUPROTATION> Rotating group CH2CH31 by     178.7690915307421     
 GROUPROTATION> Rotating group CH2CH32 by    -131.1609222896529     
Qu       1099 E=      -61.7301842685 steps=  229 RMS= 0.26219E-04 Markov E=    -62.17018163     t=      152.4
 GROUPROTATION> Rotating group COO by    -112.1072646071008     
 GROUPROTATION> Rotating group NH2 by    -120.6421943271030     
 GROUPROTATION> Rotating group CH2CH31 by     128.9807753460910     
 GROUPROTATION> Rotating group CH2CH32 by     91.66963982603359     
Qu       1100 E=      -59.2072028985 steps=  240 RMS= 0.44566E-04 Markov E=    -61.73018427     t=      152.5
Acceptance ratio for previous     50 steps=  0.7000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     16.57675662078279     
 GROUPROTATION> Rotating group NH2 by     31.15491283957866     
 GROUPROTATION> Rotating group AMIDE by     9.845163592456529     
 GROUPROTATION> Rotating group CH2CH31 by    -126.2904879611413     
Qu       1101 E=      -62.3405988317 steps=  210 RMS= 0.84729E-04 Markov E=    -61.73018427     t=      152.7
Qu       1102 E=      -62.3405988317 steps=    0 RMS= 0.84729E-04 Markov E=    -62.34059883     t=      152.7
 GROUPROTATION> Rotating group COO by    -176.5808183531732     
 GROUPROTATION> Rotating group NH2 by     103.6968831735041     
 GROUPROTATION> Rotating group CH2CH31 by     149.0797665569759     
 GROUPROTATION> Rotating group CH2CH32 by     23.83357064821526     
Qu       1103 E=      -61.2238425758 steps=  221 RMS= 0.15509E-04 Markov E=    -62.34059883     t=      152.8
 GROUPROTATION> Rotating group CH2CH31 by    -151.0508558160316     
 GROUPROTATION> Rotating group CH2CH32 by     52.63939438679554     
Qu       1104 E=      -60.1659257334 steps=  231 RMS= 0.62194E-04 Markov E=    -62.34059883     t=      152.9
 GROUPROTATION> Rotating group NH2 by     10.31774012127847     
 GROUPROTATION> Rotating group AMIDE by     73.96688441881545     
 GROUPROTATION> Rotating group CH2CH31 by    -74.77014305343825     
Qu       1105 E=      -61.7474415875 steps=  274 RMS= 0.47214E-04 Markov E=    -60.16592573     t=      153.1
 GROUPROTATION> Rotating group COO by     159.3578407960297     
 GROUPROTATION> Rotating group CH2CH31 by    -113.2376935840036     
 GROUPROTATION> Rotating group CH2CH32 by    -156.7773143276190     
 GROUPROTATION> Rotating group 2CH2CH3 by    -133.9648144980993     
Qu       1106 E=      -63.4083067708 steps=  271 RMS= 0.66512E-04 Markov E=    -61.74744159     t=      153.2
 GROUPROTATION> Rotating group NH2 by     77.61069263604161     
 GROUPROTATION> Rotating group AMIDE by    -145.2338718230577     
 GROUPROTATION> Rotating group CH2CH31 by    -19.84025830856574     
 GROUPROTATION> Rotating group CH2CH32 by     85.82590106136664     
 GROUPROTATION> Rotating group O2CH2CH3 by     42.80120680931198     
Qu       1107 E=      -59.7578176230 steps=  237 RMS= 0.66358E-04 Markov E=    -63.40830677     t=      153.4
 GROUPROTATION> Rotating group NH2 by    -45.57290265466565     
 GROUPROTATION> Rotating group AMIDE by    -33.97088073488470     
 GROUPROTATION> Rotating group CH2CH31 by     113.3870510568084     
 GROUPROTATION> Rotating group CH2CH32 by     133.4057502099584     
 GROUPROTATION> Rotating group 2CH2CH3 by    -113.9461159205317     
Qu       1108 E=      -59.0136712980 steps=  246 RMS= 0.77774E-04 Markov E=    -63.40830677     t=      153.5
 GROUPROTATION> Rotating group COO by     125.9947044355127     
 GROUPROTATION> Rotating group NH2 by    -5.989685684655741     
 GROUPROTATION> Rotating group CH2CH32 by    -24.90318228841987     
Qu       1109 E=      -63.4083071496 steps=  223 RMS= 0.90478E-04 Markov E=    -63.40830677     t=      153.6
 GROUPROTATION> Rotating group COO by    -57.33483171203562     
 GROUPROTATION> Rotating group NH2 by    -23.03727131805173     
Qu       1110 E=      -63.4083071997 steps=  227 RMS= 0.21018E-04 Markov E=    -63.40830715     t=      153.7
 GROUPROTATION> Rotating group AMIDE by    -7.130180375094888     
 GROUPROTATION> Rotating group CH2CH31 by    -65.00546019479667     
 GROUPROTATION> Rotating group CH2CH32 by     163.0063517036103     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.78043410330197     
 GROUPROTATION> Rotating group O2CH2CH3 by    -26.58469237377805     
Qu       1111 E=      -62.7610914330 steps=  298 RMS= 0.42897E-04 Markov E=    -63.40830720     t=      153.9
 GROUPROTATION> Rotating group NH2 by     113.3551926514865     
 GROUPROTATION> Rotating group CH2CH31 by    -138.9522550377213     
Qu       1112 E=      -63.0028011969 steps=  224 RMS= 0.40716E-04 Markov E=    -63.40830720     t=      154.0
 GROUPROTATION> Rotating group CH2CH31 by    -128.4742473947735     
 GROUPROTATION> Rotating group 2CH2CH3 by     84.87902279519344     
Qu       1113 E=      -61.2238430698 steps=  268 RMS= 0.40205E-04 Markov E=    -63.00280120     t=      154.2
 GROUPROTATION> Rotating group COO by    -144.5479051878098     
 GROUPROTATION> Rotating group AMIDE by     88.74490579298119     
 GROUPROTATION> Rotating group CH2CH32 by    -161.2068113337897     
Qu       1114 E=      -62.3814035104 steps=  249 RMS= 0.43442E-04 Markov E=    -63.00280120     t=      154.3
 GROUPROTATION> Rotating group O2CH2CH3 by     12.41470336442697     
Qu       1115 E=      -62.3814035042 steps=  209 RMS= 0.99293E-04 Markov E=    -62.38140351     t=      154.4
 GROUPROTATION> Rotating group NH2 by     48.35526262442620     
Qu       1116 E=      -62.3814034698 steps=  212 RMS= 0.47565E-04 Markov E=    -62.38140350     t=      154.6
 GROUPROTATION> Rotating group NH2 by     4.008723941628283     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.6183340618939     
Qu       1117 E=      -58.5508017743 steps=  213 RMS= 0.66086E-04 Markov E=    -62.38140347     t=      154.7
 GROUPROTATION> Rotating group COO by    -138.2414269314239     
 GROUPROTATION> Rotating group CH2CH32 by     89.09408817381575     
Qu       1118 E=      -63.0028011950 steps=  230 RMS= 0.98339E-04 Markov E=    -62.38140347     t=      154.8
 GROUPROTATION> Rotating group COO by    -147.7761287817639     
 GROUPROTATION> Rotating group NH2 by     59.93951216465803     
 GROUPROTATION> Rotating group CH2CH31 by    -151.9009077063647     
 GROUPROTATION> Rotating group O2CH2CH3 by     168.1860628766527     
Qu       1119 E=      -61.3292772284 steps=  233 RMS= 0.96906E-04 Markov E=    -63.00280119     t=      154.9
 GROUPROTATION> Rotating group COO by     105.1608320701997     
 GROUPROTATION> Rotating group CH2CH31 by    -161.0566547725748     
 GROUPROTATION> Rotating group CH2CH32 by     89.66454964438972     
Qu       1120 E=      -58.5315606579 steps=  207 RMS= 0.80742E-04 Markov E=    -61.32927723     t=      155.0
 GROUPROTATION> Rotating group COO by     116.7749176729419     
 GROUPROTATION> Rotating group NH2 by     111.0392576526404     
 GROUPROTATION> Rotating group AMIDE by    -165.6988432598009     
Qu       1121 E=      -53.3438239118 steps=  209 RMS= 0.84766E-04 Markov E=    -58.53156066     t=      155.2
 GROUPROTATION> Rotating group COO by    -5.762710122431356     
 GROUPROTATION> Rotating group CH2CH32 by     149.2815981981131     
Qu       1122 E=      -58.8492080648 steps=  195 RMS= 0.89720E-04 Markov E=    -58.53156066     t=      155.3
 GROUPROTATION> Rotating group COO by     151.4181618853798     
 GROUPROTATION> Rotating group NH2 by    -166.0157997526323     
 GROUPROTATION> Rotating group AMIDE by    -2.499896699060609     
 GROUPROTATION> Rotating group CH2CH31 by    -155.9058289169118     
 GROUPROTATION> Rotating group CH2CH32 by    -122.4614918288648     
 GROUPROTATION> Rotating group 2CH2CH3 by    -145.8255236605025     
 GROUPROTATION> Rotating group O2CH2CH3 by     140.5586106042688     
Qu       1123 E=      -59.0136712984 steps=  248 RMS= 0.41022E-04 Markov E=    -58.84920806     t=      155.4
 GROUPROTATION> Rotating group NH2 by    -1.562881386849266     
 GROUPROTATION> Rotating group CH2CH31 by    -73.58253358524146     
 GROUPROTATION> Rotating group 2CH2CH3 by    -141.3804174008625     
Qu       1124 E=      -62.7253733699 steps=  233 RMS= 0.47789E-04 Markov E=    -59.01367130     t=      155.5
 GROUPROTATION> Rotating group CH2CH32 by     115.1493736248084     
 GROUPROTATION> Rotating group 2CH2CH3 by     36.29624406121541     
 GROUPROTATION> Rotating group O2CH2CH3 by     58.08447910413543     
Qu       1125 E=      -63.2946140870 steps=  288 RMS= 0.79794E-04 Markov E=    -62.72537337     t=      155.7
 GROUPROTATION> Rotating group COO by    -136.1991243430948     
 GROUPROTATION> Rotating group NH2 by    -4.704825642963959     
 GROUPROTATION> Rotating group CH2CH32 by    -138.7028461636237     
 GROUPROTATION> Rotating group 2CH2CH3 by     9.868600273716392     
Qu       1126 E=      -62.7253738967 steps=  214 RMS= 0.97963E-04 Markov E=    -63.29461409     t=      155.8
 GROUPROTATION> Rotating group COO by    -86.81119911105873     
 GROUPROTATION> Rotating group CH2CH31 by     17.48338561459057     
 GROUPROTATION> Rotating group 2CH2CH3 by     122.9152097051564     
 GROUPROTATION> Rotating group O2CH2CH3 by     168.5309303393226     
Qu       1127 E=      -57.3267854075 steps=  222 RMS= 0.77257E-04 Markov E=    -62.72537390     t=      155.9
 GROUPROTATION> Rotating group COO by     168.8855616908956     
 GROUPROTATION> Rotating group CH2CH31 by     45.36766270074656     
 GROUPROTATION> Rotating group CH2CH32 by     108.7977564017125     
Qu       1128 E=      -63.2946140937 steps=  240 RMS= 0.36381E-04 Markov E=    -62.72537390     t=      156.1
 GROUPROTATION> Rotating group NH2 by    -13.01767266612599     
 GROUPROTATION> Rotating group AMIDE by    -96.89430477997797     
 GROUPROTATION> Rotating group CH2CH32 by    -166.0140602163268     
 GROUPROTATION> Rotating group O2CH2CH3 by     167.7953340366245     
Qu       1129 E=      -57.6964134116 steps=  253 RMS= 0.66822E-04 Markov E=    -63.29461409     t=      156.2
 GROUPROTATION> Rotating group NH2 by    -59.87577499742244     
 GROUPROTATION> Rotating group CH2CH31 by    -54.39783878657141     
Qu       1130 E=      -63.2946137855 steps=  232 RMS= 0.90975E-04 Markov E=    -63.29461409     t=      156.4
 GROUPROTATION> Rotating group NH2 by     149.6930022601153     
 GROUPROTATION> Rotating group 2CH2CH3 by    -143.7998165222671     
Qu       1131 E=      -61.1002000188 steps=  265 RMS= 0.64385E-04 Markov E=    -63.29461379     t=      156.5
 GROUPROTATION> Rotating group NH2 by    -84.09583504266197     
 GROUPROTATION> Rotating group CH2CH31 by    -58.92677777557668     
 GROUPROTATION> Rotating group CH2CH32 by    -39.19410286921033     
Qu       1132 E=      -62.7610909558 steps=  268 RMS= 0.48225E-04 Markov E=    -61.10020002     t=      156.7
 GROUPROTATION> Rotating group COO by     160.9232182813114     
 GROUPROTATION> Rotating group CH2CH31 by     9.288835757493148     
Qu       1133 E=      -62.7610910043 steps=  208 RMS= 0.79715E-04 Markov E=    -62.76109096     t=      156.8
 GROUPROTATION> Rotating group COO by    -117.5944634439672     
 GROUPROTATION> Rotating group NH2 by    -66.76835771732000     
 GROUPROTATION> Rotating group CH2CH31 by     104.9608192728507     
 GROUPROTATION> Rotating group O2CH2CH3 by     42.38433944807154     
Qu       1134 E=      -62.6408158148 steps=  260 RMS= 0.37020E-04 Markov E=    -62.76109100     t=      156.9
 GROUPROTATION> Rotating group COO by    -171.5137256044795     
 GROUPROTATION> Rotating group NH2 by    -58.72841340265323     
 GROUPROTATION> Rotating group 2CH2CH3 by     129.5439246903768     
Qu       1135 E=      -61.9845347360 steps=  287 RMS= 0.66681E-04 Markov E=    -62.76109100     t=      157.1
 GROUPROTATION> Rotating group COO by     85.04504171313930     
 GROUPROTATION> Rotating group NH2 by    -12.41793950627453     
 GROUPROTATION> Rotating group AMIDE by    -157.6963411867584     
Qu       1136 E=      -59.2869281096 steps=  227 RMS= 0.13747E-04 Markov E=    -61.98453474     t=      157.2
 GROUPROTATION> Rotating group NH2 by    -145.4413265344124     
 GROUPROTATION> Rotating group AMIDE by    -65.18596309842896     
 GROUPROTATION> Rotating group CH2CH31 by    -39.62655003127265     
Qu       1137 E=      -60.9863340801 steps=  240 RMS= 0.43428E-04 Markov E=    -61.98453474     t=      157.3
 GROUPROTATION> Rotating group AMIDE by    -150.2034998554357     
 GROUPROTATION> Rotating group CH2CH32 by    -31.61591351619050     
 GROUPROTATION> Rotating group 2CH2CH3 by    -29.02190223774505     
Qu       1138 E=      -58.2477613328 steps=  244 RMS= 0.50572E-04 Markov E=    -60.98633408     t=      157.5
 GROUPROTATION> Rotating group COO by     11.40078723828778     
 GROUPROTATION> Rotating group CH2CH31 by     7.002174893219895     
 GROUPROTATION> Rotating group O2CH2CH3 by     108.9036872952833     
Qu       1139 E=      -59.3047634858 steps=  293 RMS= 0.89369E-04 Markov E=    -60.98633408     t=      157.6
 GROUPROTATION> Rotating group COO by     14.07072934374437     
 GROUPROTATION> Rotating group NH2 by     139.5330569675484     
 GROUPROTATION> Rotating group CH2CH32 by     30.42950458216763     
Qu       1140 E=      -61.9845347355 steps=  222 RMS= 0.87287E-04 Markov E=    -60.98633408     t=      157.8
 GROUPROTATION> Rotating group NH2 by    -29.09868116395858     
 GROUPROTATION> Rotating group AMIDE by     137.7087570768169     
 GROUPROTATION> Rotating group CH2CH32 by     88.59526375852433     
Qu       1141 E=      -59.0709505818 steps=  225 RMS= 0.66724E-04 Markov E=    -61.98453474     t=      157.9
 GROUPROTATION> Rotating group COO by    -105.4515342747621     
 GROUPROTATION> Rotating group NH2 by     176.2215005895587     
 GROUPROTATION> Rotating group CH2CH31 by     62.88916587695546     
 GROUPROTATION> Rotating group CH2CH32 by    -65.06091279329854     
Qu       1142 E=      -62.1701820963 steps=  279 RMS= 0.55120E-04 Markov E=    -61.98453474     t=      158.0
 GROUPROTATION> Rotating group COO by    -144.0810820317275     
 GROUPROTATION> Rotating group NH2 by    -109.6833495898603     
 GROUPROTATION> Rotating group CH2CH31 by    -97.97302103199792     
 GROUPROTATION> Rotating group CH2CH32 by     35.69341852187633     
Qu       1143 E=      -60.1280688464 steps=  232 RMS= 0.66572E-04 Markov E=    -62.17018210     t=      158.2
 GROUPROTATION> Rotating group NH2 by    -19.22930397628933     
 GROUPROTATION> Rotating group CH2CH31 by    -179.6458365494668     
Qu       1144 E=      -61.7474409909 steps=  224 RMS= 0.74188E-04 Markov E=    -60.12806885     t=      158.3
Qu       1145 E=      -61.7474409909 steps=    0 RMS= 0.74188E-04 Markov E=    -61.74744099     t=      158.3
 GROUPROTATION> Rotating group NH2 by     26.43671486826139     
 GROUPROTATION> Rotating group AMIDE by    -128.5611539748244     
 GROUPROTATION> Rotating group CH2CH31 by     28.15168760980766     
 GROUPROTATION> Rotating group 2CH2CH3 by     19.20983139920766     
 GROUPROTATION> Rotating group O2CH2CH3 by    -150.8968993502412     
Qu       1146 E=      -56.1881063807 steps=  226 RMS= 0.93092E-04 Markov E=    -61.74744099     t=      158.4
 GROUPROTATION> Rotating group COO by    -89.44210539669827     
 GROUPROTATION> Rotating group CH2CH31 by    -85.20658472208962     
 GROUPROTATION> Rotating group CH2CH32 by     56.40517104196784     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.0576076809791     
Qu       1147 E=      -62.6408158133 steps=  298 RMS= 0.84862E-04 Markov E=    -61.74744099     t=      158.6
 GROUPROTATION> Rotating group COO by    -141.5132100246461     
 GROUPROTATION> Rotating group NH2 by    -158.6851956660384     
 GROUPROTATION> Rotating group CH2CH31 by     63.00122804173863     
 GROUPROTATION> Rotating group CH2CH32 by    -140.5482552729148     
 GROUPROTATION> Rotating group O2CH2CH3 by    -112.2945134561129     
Qu       1148 E=      -59.6112425801 steps=  228 RMS= 0.82395E-04 Markov E=    -62.64081581     t=      158.7
 GROUPROTATION> Rotating group COO by    -78.26555657160922     
 GROUPROTATION> Rotating group NH2 by    -122.0235487089673     
 GROUPROTATION> Rotating group AMIDE by     161.4501788978041     
 GROUPROTATION> Rotating group CH2CH31 by     172.3175526166092     
 GROUPROTATION> Rotating group CH2CH32 by    -18.16349613008770     
 GROUPROTATION> Rotating group 2CH2CH3 by    -145.2993710263926     
Qu       1149 E=      -48.5386313191 steps=  254 RMS= 0.97921E-04 Markov E=    -62.64081581     t=      158.9
 GROUPROTATION> Rotating group NH2 by    -143.8129943554525     
 GROUPROTATION> Rotating group 2CH2CH3 by     142.1040407534444     
Qu       1150 E=      -57.5076587285 steps=  317 RMS= 0.93377E-04 Markov E=    -62.64081581     t=      159.0
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -75.59490069724505     
 GROUPROTATION> Rotating group AMIDE by     91.95423920368000     
 GROUPROTATION> Rotating group CH2CH32 by     139.4461489988539     
 GROUPROTATION> Rotating group O2CH2CH3 by     110.2895585646231     
Qu       1151 E=      -62.3405983375 steps=  315 RMS= 0.92215E-04 Markov E=    -62.64081581     t=      159.2
 GROUPROTATION> Rotating group NH2 by     39.33700504352631     
 GROUPROTATION> Rotating group CH2CH31 by    -106.9071459080842     
 GROUPROTATION> Rotating group CH2CH32 by    -56.07449522551425     
 GROUPROTATION> Rotating group 2CH2CH3 by    -12.52060087197646     
Qu       1152 E=      -61.7018477447 steps=  233 RMS= 0.93820E-04 Markov E=    -62.34059834     t=      159.4
 GROUPROTATION> Rotating group COO by     167.9575100850551     
 GROUPROTATION> Rotating group NH2 by    -143.4708921382390     
 GROUPROTATION> Rotating group CH2CH31 by     46.24409871630760     
Qu       1153 E=      -60.5925600110 steps=  226 RMS= 0.56894E-04 Markov E=    -61.70184774     t=      159.5
 GROUPROTATION> Rotating group COO by     109.0401381438657     
 GROUPROTATION> Rotating group CH2CH31 by    -27.56092836505329     
Qu       1154 E=      -60.5925592289 steps=  229 RMS= 0.46833E-04 Markov E=    -60.59256001     t=      159.6
 GROUPROTATION> Rotating group COO by    -153.0141691598540     
Qu       1155 E=      -60.5925598475 steps=  204 RMS= 0.84464E-04 Markov E=    -60.59255923     t=      159.7
 GROUPROTATION> Rotating group COO by     130.7612559647102     
 GROUPROTATION> Rotating group NH2 by    -100.0796104588127     
 GROUPROTATION> Rotating group AMIDE by    -112.0187619506934     
 GROUPROTATION> Rotating group CH2CH31 by    -34.57405936690511     
 GROUPROTATION> Rotating group CH2CH32 by    -164.5406030568939     
Qu       1156 E=      -59.4020685624 steps=  267 RMS= 0.70265E-04 Markov E=    -60.59255985     t=      159.9
 GROUPROTATION> Rotating group COO by    -136.6499138698656     
 GROUPROTATION> Rotating group NH2 by    -102.0803329364260     
Qu       1157 E=      -61.2107968579 steps=  219 RMS= 0.12913E-04 Markov E=    -60.59255985     t=      160.0
 GROUPROTATION> Rotating group NH2 by     150.5123768288845     
 GROUPROTATION> Rotating group 2CH2CH3 by    -80.32604925797347     
Qu       1158 E=      -62.3109238233 steps=  244 RMS= 0.84029E-04 Markov E=    -61.21079686     t=      160.1
 GROUPROTATION> Rotating group COO by    -128.2991700379431     
 GROUPROTATION> Rotating group CH2CH31 by     179.5546562427745     
Qu       1159 E=      -63.0699757647 steps=  253 RMS= 0.91296E-04 Markov E=    -62.31092382     t=      160.3
 GROUPROTATION> Rotating group COO by     148.2927415565555     
 GROUPROTATION> Rotating group AMIDE by    -59.52910854397243     
 GROUPROTATION> Rotating group O2CH2CH3 by    -149.2927268685036     
Qu       1160 E=      -60.5499826739 steps=  243 RMS= 0.80016E-04 Markov E=    -63.06997576     t=      160.4
 GROUPROTATION> Rotating group NH2 by     116.3043227195334     
 GROUPROTATION> Rotating group CH2CH31 by    -87.29264211417080     
 GROUPROTATION> Rotating group CH2CH32 by    -21.70799407612902     
 GROUPROTATION> Rotating group O2CH2CH3 by    -26.52542437305694     
Qu       1161 E=      -60.1298398941 steps=  226 RMS= 0.92040E-04 Markov E=    -60.54998267     t=      160.5
 GROUPROTATION> Rotating group COO by    -86.82417903475671     
 GROUPROTATION> Rotating group NH2 by     64.13551549180599     
 GROUPROTATION> Rotating group CH2CH31 by    -73.10736038615181     
Qu       1162 E=      -60.7409316517 steps=  238 RMS= 0.63602E-04 Markov E=    -60.12983989     t=      160.7
 GROUPROTATION> Rotating group COO by     117.9410903432215     
 GROUPROTATION> Rotating group NH2 by    -68.92763727781667     
 GROUPROTATION> Rotating group AMIDE by    -60.56667530330014     
 GROUPROTATION> Rotating group CH2CH32 by     172.8015697017433     
 GROUPROTATION> Rotating group 2CH2CH3 by    -29.57361932094494     
Qu       1163 E=      -58.6696422431 steps=  285 RMS= 0.46170E-04 Markov E=    -60.74093165     t=      160.8
 GROUPROTATION> Rotating group AMIDE by    -32.51225439267763     
 GROUPROTATION> Rotating group CH2CH31 by    -79.71254204925327     
Qu       1164 E=      -61.3292772228 steps=  216 RMS= 0.68452E-04 Markov E=    -60.74093165     t=      160.9
 GROUPROTATION> Rotating group NH2 by    -11.65718409462487     
 GROUPROTATION> Rotating group CH2CH32 by    -79.36261051739082     
 GROUPROTATION> Rotating group 2CH2CH3 by    -54.26900875735114     
Qu       1165 E=      -57.7879287470 steps=  225 RMS= 0.54302E-04 Markov E=    -61.32927722     t=      161.1
 GROUPROTATION> Rotating group CH2CH31 by     50.60317714638418     
 GROUPROTATION> Rotating group O2CH2CH3 by    -152.8978377048340     
Qu       1166 E=      -63.7701914805 steps=  228 RMS= 0.44886E-04 Markov E=    -61.32927722     t=      161.2
 GROUPROTATION> Rotating group COO by    -103.9992496393412     
 GROUPROTATION> Rotating group NH2 by    -163.7992418244344     
 GROUPROTATION> Rotating group AMIDE by     142.5596978870388     
 GROUPROTATION> Rotating group 2CH2CH3 by     98.62366838164677     
Qu       1167 E=      -59.1628467496 steps=  278 RMS= 0.69629E-04 Markov E=    -63.77019148     t=      161.4
 GROUPROTATION> Rotating group COO by    -179.7680601163266     
 GROUPROTATION> Rotating group NH2 by    -46.18035094198833     
 GROUPROTATION> Rotating group CH2CH32 by    -134.9774037592570     
 GROUPROTATION> Rotating group O2CH2CH3 by     4.349154028420532     
Qu       1168 E=      -60.6642532463 steps=  249 RMS= 0.26358E-04 Markov E=    -63.77019148     t=      161.5
 GROUPROTATION> Rotating group COO by    -122.8381045218414     
 GROUPROTATION> Rotating group AMIDE by    -53.50845462997273     
Qu       1169 E=      -63.7701918469 steps=  241 RMS= 0.56356E-04 Markov E=    -63.77019148     t=      161.6
 GROUPROTATION> Rotating group CH2CH31 by     78.48618021767122     
 GROUPROTATION> Rotating group CH2CH32 by    -147.6396846029681     
Qu       1170 E=      -62.3814021531 steps=  222 RMS= 0.90568E-04 Markov E=    -63.77019185     t=      161.8
 GROUPROTATION> Rotating group CH2CH32 by     29.80248695274200     
Qu       1171 E=      -63.7701918480 steps=  222 RMS= 0.52924E-04 Markov E=    -63.77019185     t=      161.9
 GROUPROTATION> Rotating group COO by     90.99275904491404     
Qu       1172 E=      -63.7701903906 steps=  214 RMS= 0.92563E-04 Markov E=    -63.77019185     t=      162.0
 GROUPROTATION> Rotating group NH2 by     173.9117622270908     
Qu       1173 E=      -63.0699757662 steps=  233 RMS= 0.51878E-04 Markov E=    -63.77019039     t=      162.1
 GROUPROTATION> Rotating group CH2CH31 by    -88.88753953415902     
 GROUPROTATION> Rotating group CH2CH32 by     76.29515267261461     
Qu       1174 E=      -61.3272466584 steps=  240 RMS= 0.38167E-04 Markov E=    -63.06997577     t=      162.3
 GROUPROTATION> Rotating group NH2 by     13.07991598838689     
 GROUPROTATION> Rotating group AMIDE by     167.9839938876412     
 GROUPROTATION> Rotating group CH2CH32 by    -157.4830364584679     
Qu       1175 E=      -57.4055112618 steps=  262 RMS= 0.59555E-04 Markov E=    -63.06997577     t=      162.4
 GROUPROTATION> Rotating group NH2 by     72.97477988784000     
 GROUPROTATION> Rotating group AMIDE by     47.19306290263101     
 GROUPROTATION> Rotating group CH2CH32 by    -51.35922024446100     
 GROUPROTATION> Rotating group 2CH2CH3 by    -74.42782003072001     
 GROUPROTATION> Rotating group O2CH2CH3 by     40.73719792601891     
Qu       1176 E=      -64.2312211461 steps=  313 RMS= 0.45235E-04 Markov E=    -63.06997577     t=      162.6
 GROUPROTATION> Rotating group NH2 by     16.70696172496779     
Qu       1177 E=      -64.2312211462 steps=  213 RMS= 0.10877E-04 Markov E=    -64.23122115     t=      162.7
 GROUPROTATION> Rotating group AMIDE by     146.3448324265100     
Qu       1178 E=      -61.6490007879 steps=  228 RMS= 0.67427E-04 Markov E=    -64.23122115     t=      162.8
 GROUPROTATION> Rotating group COO by    -118.6482054633313     
 GROUPROTATION> Rotating group AMIDE by     147.3962869205719     
 GROUPROTATION> Rotating group CH2CH31 by     169.6075614572243     
Qu       1179 E=      -60.7794911122 steps=  277 RMS= 0.32752E-04 Markov E=    -64.23122115     t=      163.0
 GROUPROTATION> Rotating group NH2 by    -61.81632495683896     
 GROUPROTATION> Rotating group AMIDE by    -7.016827368487082     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.0317348201905     
Qu       1180 E=      -61.6336624626 steps=  275 RMS= 0.84674E-04 Markov E=    -64.23122115     t=      163.1
 GROUPROTATION> Rotating group NH2 by    -119.9088706483005     
 GROUPROTATION> Rotating group AMIDE by     7.527851619648071     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.31361047460690     
Qu       1181 E=      -60.6039566033 steps=  243 RMS= 0.50570E-04 Markov E=    -64.23122115     t=      163.3
 GROUPROTATION> Rotating group AMIDE by     62.96694894303798     
Qu       1182 E=      -60.6039566390 steps=  243 RMS= 0.60888E-04 Markov E=    -60.60395660     t=      163.4
 GROUPROTATION> Rotating group COO by     35.46936535359777     
 GROUPROTATION> Rotating group NH2 by    -61.57639285998881     
 GROUPROTATION> Rotating group AMIDE by    -16.58073120210617     
Qu       1183 E=      -60.6039566273 steps=  222 RMS= 0.23589E-04 Markov E=    -60.60395664     t=      163.5
 GROUPROTATION> Rotating group AMIDE by    -115.1893818448921     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.2698604117413     
Qu       1184 E=      -56.6396801259 steps=  253 RMS= 0.35392E-04 Markov E=    -60.60395663     t=      163.7
 GROUPROTATION> Rotating group NH2 by    -81.00751111979424     
 GROUPROTATION> Rotating group AMIDE by     159.6583782443853     
 GROUPROTATION> Rotating group CH2CH32 by    -99.14297115915974     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.69857797502100     
 GROUPROTATION> Rotating group O2CH2CH3 by     10.53256320983758     
Qu       1185 E=      -57.2068992849 steps=  289 RMS= 0.55832E-04 Markov E=    -60.60395663     t=      163.8
 GROUPROTATION> Rotating group COO by    -152.5542181120011     
 GROUPROTATION> Rotating group NH2 by     61.11724171821363     
 GROUPROTATION> Rotating group CH2CH31 by    -64.12184005603810     
 GROUPROTATION> Rotating group CH2CH32 by    -69.88239098999794     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.80002844196919     
Qu       1186 E=      -59.8032587682 steps=  250 RMS= 0.68850E-04 Markov E=    -60.60395663     t=      164.0
 GROUPROTATION> Rotating group COO by     91.11093668040900     
 GROUPROTATION> Rotating group NH2 by    -98.32214455288727     
 GROUPROTATION> Rotating group CH2CH32 by     19.40243867953718     
Qu       1187 E=      -61.2238425539 steps=  233 RMS= 0.47819E-04 Markov E=    -60.60395663     t=      164.1
 GROUPROTATION> Rotating group COO by    -174.7257635448087     
 GROUPROTATION> Rotating group NH2 by     129.0151294036381     
 GROUPROTATION> Rotating group 2CH2CH3 by    -171.8427183569833     
Qu       1188 E=      -57.9439096983 steps=  288 RMS= 0.87648E-04 Markov E=    -61.22384255     t=      164.3
 GROUPROTATION> Rotating group COO by    -47.74441235239646     
 GROUPROTATION> Rotating group NH2 by   -0.1582184326824976     
 GROUPROTATION> Rotating group AMIDE by    -5.008996812904893     
 GROUPROTATION> Rotating group CH2CH32 by    -150.5695165815918     
Qu       1189 E=      -59.5022191181 steps=  240 RMS= 0.19820E-04 Markov E=    -61.22384255     t=      164.4
 GROUPROTATION> Rotating group COO by     102.4316993694113     
 GROUPROTATION> Rotating group NH2 by    -32.03669776339606     
 GROUPROTATION> Rotating group CH2CH31 by     141.2447789251014     
Qu       1190 E=      -61.2107973459 steps=  230 RMS= 0.48735E-04 Markov E=    -61.22384255     t=      164.5
 GROUPROTATION> Rotating group COO by    -149.7829657206832     
 GROUPROTATION> Rotating group CH2CH31 by    -140.5764661028148     
Qu       1191 E=      -61.2238425746 steps=  216 RMS= 0.55658E-04 Markov E=    -61.21079735     t=      164.7
 GROUPROTATION> Rotating group COO by    -128.3186261777946     
Qu       1192 E=      -61.2238430387 steps=  200 RMS= 0.35062E-04 Markov E=    -61.22384257     t=      164.8
 GROUPROTATION> Rotating group NH2 by     69.15667296424303     
 GROUPROTATION> Rotating group CH2CH31 by     161.8301438039864     
Qu       1193 E=      -60.5925600112 steps=  225 RMS= 0.21684E-04 Markov E=    -61.22384304     t=      164.9
 GROUPROTATION> Rotating group COO by    -144.1567485486244     
 GROUPROTATION> Rotating group AMIDE by     124.6406274454148     
 GROUPROTATION> Rotating group 2CH2CH3 by    -54.54253624731142     
Qu       1194 E=      -58.0576303663 steps=  259 RMS= 0.62947E-04 Markov E=    -60.59256001     t=      165.0
 GROUPROTATION> Rotating group COO by    -167.5268922888215     
 GROUPROTATION> Rotating group CH2CH31 by     136.5260786593052     
 GROUPROTATION> Rotating group 2CH2CH3 by    -82.02686843845895     
 GROUPROTATION> Rotating group O2CH2CH3 by    -137.0683329567307     
Qu       1195 E=      -60.7921570574 steps=  263 RMS= 0.47049E-04 Markov E=    -60.59256001     t=      165.2
 GROUPROTATION> Rotating group COO by    -34.08180423969741     
 GROUPROTATION> Rotating group NH2 by     3.374598562295290     
 GROUPROTATION> Rotating group AMIDE by     45.38961846815740     
 GROUPROTATION> Rotating group CH2CH32 by     82.09618966561379     
Qu       1196 E=      -59.8402632708 steps=  257 RMS= 0.42383E-04 Markov E=    -60.79215706     t=      165.3
 GROUPROTATION> Rotating group AMIDE by    -57.98202668508814     
 GROUPROTATION> Rotating group CH2CH31 by    -148.1321773526136     
Qu       1197 E=      -62.0126166372 steps=  260 RMS= 0.64996E-04 Markov E=    -59.84026327     t=      165.5
 GROUPROTATION> Rotating group CH2CH32 by    -55.62341347253714     
 GROUPROTATION> Rotating group 2CH2CH3 by     137.8697959552272     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.9809305878145     
Qu       1198 E=      -58.6160889445 steps=  255 RMS= 0.63948E-04 Markov E=    -62.01261664     t=      165.6
 GROUPROTATION> Rotating group COO by    -72.49132121787422     
 GROUPROTATION> Rotating group 2CH2CH3 by    -122.3064172825570     
 GROUPROTATION> Rotating group O2CH2CH3 by     38.79383333301310     
Qu       1199 E=      -58.0076397945 steps=  234 RMS= 0.59633E-04 Markov E=    -62.01261664     t=      165.8
 GROUPROTATION> Rotating group COO by     61.93119239288694     
 GROUPROTATION> Rotating group AMIDE by    -166.3157482630634     
 GROUPROTATION> Rotating group 2CH2CH3 by     154.4114524539639     
Qu       1200 E=      -59.4929535647 steps=  231 RMS= 0.45654E-04 Markov E=    -58.00763979     t=      165.9
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     112.0933377610718     
 GROUPROTATION> Rotating group NH2 by    -50.17374096200615     
 GROUPROTATION> Rotating group AMIDE by    -124.2104608836180     
 GROUPROTATION> Rotating group CH2CH31 by     133.7037652507849     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.3824036016667     
 GROUPROTATION> Rotating group O2CH2CH3 by     60.50099143916495     
Qu       1201 E=      -57.7367075435 steps=  327 RMS= 0.93900E-04 Markov E=    -59.49295356     t=      166.1
 GROUPROTATION> Rotating group O2CH2CH3 by    -12.21098902049556     
Qu       1202 E=      -59.4929535630 steps=  211 RMS= 0.86660E-04 Markov E=    -59.49295356     t=      166.2
 GROUPROTATION> Rotating group NH2 by     128.8761577420396     
 GROUPROTATION> Rotating group CH2CH31 by    -147.8299660503925     
 GROUPROTATION> Rotating group CH2CH32 by    -96.50653735228676     
 GROUPROTATION> Rotating group 2CH2CH3 by    -82.32709877579074     
Qu       1203 E=      -59.3922638760 steps=  281 RMS= 0.63202E-04 Markov E=    -59.49295356     t=      166.4
 GROUPROTATION> Rotating group COO by     171.3700834429314     
 GROUPROTATION> Rotating group NH2 by    -111.3988170820850     
 GROUPROTATION> Rotating group AMIDE by    -160.4212241305745     
 GROUPROTATION> Rotating group CH2CH31 by    -66.34237747076889     
Qu       1204 E=      -62.3109246512 steps=  235 RMS= 0.79449E-04 Markov E=    -59.39226388     t=      166.5
 GROUPROTATION> Rotating group COO by    -174.1346456752184     
 GROUPROTATION> Rotating group NH2 by    -145.6320542953581     
 GROUPROTATION> Rotating group CH2CH31 by     56.89464839164843     
 GROUPROTATION> Rotating group O2CH2CH3 by    -168.2043814315771     
Qu       1205 E=      -59.9338344512 steps=  218 RMS= 0.41811E-04 Markov E=    -62.31092465     t=      166.6
 GROUPROTATION> Rotating group COO by     158.8753674557704     
 GROUPROTATION> Rotating group NH2 by    -78.75696645047753     
 GROUPROTATION> Rotating group AMIDE by    -2.032045216562577     
 GROUPROTATION> Rotating group CH2CH32 by     2.677245426791401     
 GROUPROTATION> Rotating group 2CH2CH3 by    -133.2673230819985     
 GROUPROTATION> Rotating group O2CH2CH3 by    -15.02969371898040     
Qu       1206 E=      -60.0752331983 steps=  258 RMS= 0.77443E-04 Markov E=    -62.31092465     t=      166.8
 GROUPROTATION> Rotating group COO by     175.3546470086103     
 GROUPROTATION> Rotating group NH2 by     46.35663794761066     
 GROUPROTATION> Rotating group AMIDE by    -110.8058083192306     
 GROUPROTATION> Rotating group CH2CH31 by     177.0503028224065     
Qu       1207 E=      -61.6490002670 steps=  288 RMS= 0.45451E-04 Markov E=    -62.31092465     t=      167.0
 GROUPROTATION> Rotating group COO by     60.94604692082418     
 GROUPROTATION> Rotating group NH2 by    -67.53084375257775     
 GROUPROTATION> Rotating group CH2CH32 by     92.36884089101002     
 GROUPROTATION> Rotating group 2CH2CH3 by    -94.17499688290550     
Qu       1208 E=      -55.4086638711 steps=  249 RMS= 0.83921E-04 Markov E=    -61.64900027     t=      167.1
 GROUPROTATION> Rotating group COO by    -33.07768641365870     
 GROUPROTATION> Rotating group NH2 by    -46.19918119689679     
 GROUPROTATION> Rotating group AMIDE by     78.77717180259401     
 GROUPROTATION> Rotating group CH2CH31 by     140.2778523756353     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.46137601615586     
Qu       1209 E=      -60.7794909624 steps=  268 RMS= 0.80623E-04 Markov E=    -61.64900027     t=      167.2
 GROUPROTATION> Rotating group COO by     156.8778785995213     
 GROUPROTATION> Rotating group AMIDE by     54.83975228221367     
 GROUPROTATION> Rotating group 2CH2CH3 by    -28.85976748688312     
Qu       1210 E=      -61.6490008137 steps=  255 RMS= 0.56853E-04 Markov E=    -61.64900027     t=      167.4
 GROUPROTATION> Rotating group COO by    -2.704729043973759     
 GROUPROTATION> Rotating group AMIDE by    -133.4081882162315     
 GROUPROTATION> Rotating group 2CH2CH3 by     108.7513798813819     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.43852877898199     
Qu       1211 E=      -61.7301842680 steps=  298 RMS= 0.47593E-04 Markov E=    -61.64900081     t=      167.6
 GROUPROTATION> Rotating group AMIDE by    -110.6707962724413     
 GROUPROTATION> Rotating group CH2CH31 by     38.83246136915536     
 GROUPROTATION> Rotating group CH2CH32 by    -122.6217443445156     
 GROUPROTATION> Rotating group 2CH2CH3 by    -84.03851881466989     
Qu       1212 E=      -58.5091749865 steps=  247 RMS= 0.59263E-04 Markov E=    -61.73018427     t=      167.7
 GROUPROTATION> Rotating group NH2 by     132.3267065803904     
 GROUPROTATION> Rotating group CH2CH31 by    9.4644010999864747E-002
Qu       1213 E=      -61.2238429322 steps=  200 RMS= 0.60419E-04 Markov E=    -61.73018427     t=      167.8
 GROUPROTATION> Rotating group COO by    -16.87081167145426     
 GROUPROTATION> Rotating group NH2 by     165.8780885698016     
 GROUPROTATION> Rotating group CH2CH31 by    -56.59582000839113     
 GROUPROTATION> Rotating group 2CH2CH3 by     102.5118943332054     
Qu       1214 E=      -59.4105001375 steps=  328 RMS= 0.59242E-04 Markov E=    -61.22384293     t=      168.0
 GROUPROTATION> Rotating group COO by    -74.05366516717754     
 GROUPROTATION> Rotating group NH2 by    -161.3506654600268     
Qu       1215 E=      -61.7301842412 steps=  224 RMS= 0.83331E-04 Markov E=    -61.22384293     t=      168.1
 GROUPROTATION> Rotating group NH2 by    -82.54640869345877     
 GROUPROTATION> Rotating group CH2CH31 by    -15.07137494950939     
 GROUPROTATION> Rotating group CH2CH32 by     50.63589202701795     
Qu       1216 E=      -60.6039566422 steps=  236 RMS= 0.37987E-04 Markov E=    -61.73018424     t=      168.3
 GROUPROTATION> Rotating group CH2CH31 by    -172.7703633124714     
 GROUPROTATION> Rotating group CH2CH32 by    -176.8738570060492     
 GROUPROTATION> Rotating group 2CH2CH3 by    -92.21381616605140     
Qu       1217 E=      -61.6564516186 steps=  256 RMS= 0.95423E-04 Markov E=    -60.60395664     t=      168.4
 GROUPROTATION> Rotating group COO by    -107.9613398524637     
 GROUPROTATION> Rotating group AMIDE by     135.9184310955056     
 GROUPROTATION> Rotating group CH2CH31 by     137.8550337943378     
Qu       1218 E=      -57.4055105879 steps=  239 RMS= 0.50908E-04 Markov E=    -61.65645162     t=      168.5
 GROUPROTATION> Rotating group COO by    -25.42990709497946     
 GROUPROTATION> Rotating group NH2 by     113.1641171418733     
 GROUPROTATION> Rotating group AMIDE by    -85.32671926871954     
 GROUPROTATION> Rotating group CH2CH32 by     178.9488239836870     
Qu       1219 E=      -62.3200122462 steps=  236 RMS= 0.76037E-04 Markov E=    -61.65645162     t=      168.7
 GROUPROTATION> Rotating group NH2 by     163.9458336749290     
 GROUPROTATION> Rotating group CH2CH32 by     45.18855383830277     
 GROUPROTATION> Rotating group O2CH2CH3 by    -154.3797478036848     
Qu       1220 E=      -60.1261912774 steps=  246 RMS= 0.45051E-04 Markov E=    -62.32001225     t=      168.8
 GROUPROTATION> Rotating group COO by    -20.09915744701800     
 GROUPROTATION> Rotating group CH2CH32 by     144.4016920895439     
 GROUPROTATION> Rotating group 2CH2CH3 by    -141.9737679125812     
Qu       1221 E=      -58.4129061109 steps=  250 RMS= 0.67981E-04 Markov E=    -62.32001225     t=      168.9
 GROUPROTATION> Rotating group AMIDE by     170.9881154540748     
 GROUPROTATION> Rotating group CH2CH32 by     138.3653532113545     
 GROUPROTATION> Rotating group 2CH2CH3 by     57.07977562116557     
 GROUPROTATION> Rotating group O2CH2CH3 by    -9.119363257721691     
Qu       1222 E=      -60.5236314839 steps=  303 RMS= 0.95651E-04 Markov E=    -62.32001225     t=      169.1
 GROUPROTATION> Rotating group COO by    -148.0568523238414     
 GROUPROTATION> Rotating group NH2 by    -86.78719851586531     
 GROUPROTATION> Rotating group AMIDE by    -154.8571092761367     
 GROUPROTATION> Rotating group CH2CH31 by    -120.4833387621814     
Qu       1223 E=      -57.0240658562 steps=  242 RMS= 0.99796E-04 Markov E=    -62.32001225     t=      169.2
Qu       1224 E=      -62.3200122462 steps=    0 RMS= 0.76037E-04 Markov E=    -62.32001225     t=      169.2
 GROUPROTATION> Rotating group AMIDE by     58.35830085193295     
 GROUPROTATION> Rotating group CH2CH32 by    -63.05527973258963     
 GROUPROTATION> Rotating group 2CH2CH3 by     172.4480855355492     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.63409911381805     
Qu       1225 E=      -60.8221960884 steps=  233 RMS= 0.89211E-04 Markov E=    -62.32001225     t=      169.4
 GROUPROTATION> Rotating group COO by    -164.4577001342456     
 GROUPROTATION> Rotating group NH2 by    -113.0348987064852     
 GROUPROTATION> Rotating group CH2CH32 by    -82.16127783143494     
Qu       1226 E=      -62.4392335514 steps=  241 RMS= 0.66121E-04 Markov E=    -62.32001225     t=      169.5
 GROUPROTATION> Rotating group NH2 by    -119.8659740247511     
 GROUPROTATION> Rotating group AMIDE by     141.0042226728662     
 GROUPROTATION> Rotating group CH2CH31 by    -38.97072822491025     
 GROUPROTATION> Rotating group CH2CH32 by    -86.09206353389253     
 GROUPROTATION> Rotating group O2CH2CH3 by    -64.91932435672445     
Qu       1227 E=      -58.9643431496 steps=  232 RMS= 0.46863E-04 Markov E=    -62.43923355     t=      169.6
 GROUPROTATION> Rotating group COO by    -28.83154234303863     
 GROUPROTATION> Rotating group NH2 by    -3.350269020087691     
Qu       1228 E=      -62.4392334918 steps=  202 RMS= 0.40147E-04 Markov E=    -62.43923355     t=      169.7
 GROUPROTATION> Rotating group AMIDE by     160.4218791064822     
 GROUPROTATION> Rotating group CH2CH31 by    -32.96268121326008     
 GROUPROTATION> Rotating group O2CH2CH3 by    -177.1115321727124     
Qu       1229 E=      -54.7380646287 steps=  211 RMS= 0.93044E-04 Markov E=    -62.43923349     t=      169.9
 GROUPROTATION> Rotating group COO by     151.2753120813968     
Qu       1230 E=      -62.4392339631 steps=  199 RMS= 0.56311E-04 Markov E=    -62.43923349     t=      170.0
 GROUPROTATION> Rotating group COO by     2.890209897769394     
 GROUPROTATION> Rotating group NH2 by     101.9479434174984     
 GROUPROTATION> Rotating group CH2CH32 by     176.5521526337137     
Qu       1231 E=      -62.6408162861 steps=  229 RMS= 0.75797E-04 Markov E=    -62.43923396     t=      170.1
 GROUPROTATION> Rotating group NH2 by     12.48350375269156     
Qu       1232 E=      -62.6408162674 steps=  198 RMS= 0.79818E-04 Markov E=    -62.64081629     t=      170.2
 GROUPROTATION> Rotating group COO by     85.36342956795393     
 GROUPROTATION> Rotating group NH2 by     148.3951123218554     
 GROUPROTATION> Rotating group AMIDE by    -173.0093351295565     
 GROUPROTATION> Rotating group CH2CH31 by    -64.49106400197256     
Qu       1233 E=      -60.2314911053 steps=  241 RMS= 0.80869E-04 Markov E=    -62.64081627     t=      170.3
 GROUPROTATION> Rotating group COO by    -85.32218649153536     
 GROUPROTATION> Rotating group NH2 by    -67.61553905557012     
 GROUPROTATION> Rotating group AMIDE by     150.2392333608727     
 GROUPROTATION> Rotating group CH2CH31 by    -138.0854346136483     
 GROUPROTATION> Rotating group O2CH2CH3 by     147.2024479964559     
Qu       1234 E=      -58.2477621345 steps=  332 RMS= 0.86955E-04 Markov E=    -62.64081627     t=      170.5
 GROUPROTATION> Rotating group AMIDE by     44.97393887388486     
 GROUPROTATION> Rotating group CH2CH32 by     116.3546685219096     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.96932390025334     
 GROUPROTATION> Rotating group O2CH2CH3 by    -29.26020552323939     
Qu       1235 E=      -61.9716890840 steps=  277 RMS= 0.94719E-04 Markov E=    -62.64081627     t=      170.7
 GROUPROTATION> Rotating group COO by     81.55302344552717     
 GROUPROTATION> Rotating group NH2 by    -6.157101570692305     
 GROUPROTATION> Rotating group AMIDE by    -41.87213379641186     
 GROUPROTATION> Rotating group CH2CH32 by    -115.0037938445046     
 GROUPROTATION> Rotating group 2CH2CH3 by    -26.58507286116429     
 GROUPROTATION> Rotating group O2CH2CH3 by     127.3552962758308     
Qu       1236 E=      -61.9845353501 steps=  336 RMS= 0.64678E-04 Markov E=    -61.97168908     t=      170.9
 GROUPROTATION> Rotating group COO by    -91.50005042708058     
 GROUPROTATION> Rotating group NH2 by    -104.8608501487463     
 GROUPROTATION> Rotating group CH2CH31 by     85.48662489267453     
Qu       1237 E=      -62.1528770563 steps=  238 RMS= 0.92759E-04 Markov E=    -61.98453535     t=      171.0
 GROUPROTATION> Rotating group COO by    -117.1955472892492     
 GROUPROTATION> Rotating group AMIDE by     99.37998732219256     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.8375256237448     
Qu       1238 E=      -57.7514531093 steps=  265 RMS= 0.49222E-04 Markov E=    -62.15287706     t=      171.2
 GROUPROTATION> Rotating group CH2CH31 by    -115.0023694055536     
 GROUPROTATION> Rotating group CH2CH32 by     77.27715759370739     
 GROUPROTATION> Rotating group O2CH2CH3 by    -93.88232395255055     
Qu       1239 E=      -62.3109234407 steps=  271 RMS= 0.72790E-04 Markov E=    -62.15287706     t=      171.3
 GROUPROTATION> Rotating group NH2 by     156.6159077204763     
 GROUPROTATION> Rotating group AMIDE by     77.32391120170962     
Qu       1240 E=      -63.4089881354 steps=  248 RMS= 0.93817E-04 Markov E=    -62.31092344     t=      171.5
 GROUPROTATION> Rotating group COO by    -42.42163649074512     
Qu       1241 E=      -63.4089883710 steps=  214 RMS= 0.33513E-04 Markov E=    -63.40898814     t=      171.6
 GROUPROTATION> Rotating group NH2 by     93.37978669018280     
 GROUPROTATION> Rotating group 2CH2CH3 by    -177.0291011933458     
Qu       1242 E=      -59.0270909590 steps=  219 RMS= 0.90151E-04 Markov E=    -63.40898837     t=      171.7
 GROUPROTATION> Rotating group NH2 by    -131.7148036889898     
 GROUPROTATION> Rotating group AMIDE by     167.6299854520451     
 GROUPROTATION> Rotating group CH2CH31 by    -121.7895937059641     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.45094920948241     
 GROUPROTATION> Rotating group O2CH2CH3 by    -109.9726155042895     
Qu       1243 E=      -56.6396790781 steps=  246 RMS= 0.68746E-04 Markov E=    -63.40898837     t=      171.8
 GROUPROTATION> Rotating group COO by     176.4319725920259     
 GROUPROTATION> Rotating group AMIDE by     99.70057855615050     
 GROUPROTATION> Rotating group CH2CH31 by    -77.11300700197347     
 GROUPROTATION> Rotating group CH2CH32 by     27.61698561092202     
 GROUPROTATION> Rotating group 2CH2CH3 by     43.39411769292488     
Qu       1244 E=      -64.2312211451 steps=  280 RMS= 0.96038E-04 Markov E=    -63.40898837     t=      172.0
 GROUPROTATION> Rotating group COO by    -3.213480833823004     
 GROUPROTATION> Rotating group NH2 by    -49.89626914914132     
 GROUPROTATION> Rotating group AMIDE by     155.3049693638850     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.0570594255639     
Qu       1245 E=      -59.1628467490 steps=  387 RMS= 0.79753E-04 Markov E=    -64.23122115     t=      172.2
 GROUPROTATION> Rotating group NH2 by     21.71114241408112     
 GROUPROTATION> Rotating group CH2CH32 by    -167.5295020787378     
 GROUPROTATION> Rotating group 2CH2CH3 by     55.07117548779441     
 GROUPROTATION> Rotating group O2CH2CH3 by     95.67251527193834     
Qu       1246 E=      -59.8032593704 steps=  248 RMS= 0.66203E-04 Markov E=    -64.23122115     t=      172.4
 GROUPROTATION> Rotating group COO by    -72.54336511335963     
 GROUPROTATION> Rotating group NH2 by    -23.15891437227677     
 GROUPROTATION> Rotating group O2CH2CH3 by     52.40439582365995     
Qu       1247 E=      -64.2312211375 steps=  250 RMS= 0.94035E-04 Markov E=    -64.23122115     t=      172.5
 GROUPROTATION> Rotating group COO by     61.61597513623143     
 GROUPROTATION> Rotating group NH2 by     128.2030523543143     
 GROUPROTATION> Rotating group AMIDE by     96.28553021018561     
 GROUPROTATION> Rotating group CH2CH31 by    -168.9807840186656     
Qu       1248 E=      -63.1044423939 steps=  301 RMS= 0.94385E-04 Markov E=    -64.23122114     t=      172.7
 GROUPROTATION> Rotating group AMIDE by     144.0918435973066     
 GROUPROTATION> Rotating group CH2CH31 by     85.26317279951955     
 GROUPROTATION> Rotating group 2CH2CH3 by     133.6845911755935     
 GROUPROTATION> Rotating group O2CH2CH3 by    -123.2640419078439     
Qu       1249 E=      -55.8124884555 steps=  323 RMS= 0.74352E-04 Markov E=    -64.23122114     t=      172.9
 GROUPROTATION> Rotating group NH2 by     134.8363181601727     
 GROUPROTATION> Rotating group CH2CH31 by    -2.869363717418834     
 GROUPROTATION> Rotating group CH2CH32 by     103.1725002138449     
 GROUPROTATION> Rotating group 2CH2CH3 by     136.8162233678729     
 GROUPROTATION> Rotating group O2CH2CH3 by    -150.9223978843291     
Qu       1250 E=      -59.4384247610 steps=  225 RMS= 0.75326E-04 Markov E=    -64.23122114     t=      173.0
Acceptance ratio for previous     50 steps=  0.5000  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -151.8967699925108     
 GROUPROTATION> Rotating group NH2 by    -153.9591105018661     
 GROUPROTATION> Rotating group AMIDE by     4.556114034316501     
 GROUPROTATION> Rotating group CH2CH31 by    -70.65822890332498     
Qu       1251 E=      -62.4392335508 steps=  252 RMS= 0.82209E-04 Markov E=    -64.23122114     t=      173.2
 GROUPROTATION> Rotating group NH2 by    -117.9395465985451     
 GROUPROTATION> Rotating group CH2CH32 by    -151.9238807624056     
Qu       1252 E=      -62.3247269387 steps=  210 RMS= 0.75289E-04 Markov E=    -62.43923355     t=      173.3
 GROUPROTATION> Rotating group COO by    -133.4527174674101     
 GROUPROTATION> Rotating group NH2 by     51.33139392061012     
 GROUPROTATION> Rotating group AMIDE by    -172.6398620606047     
 GROUPROTATION> Rotating group CH2CH31 by    -85.27784235884619     
 GROUPROTATION> Rotating group CH2CH32 by    -26.31298824634815     
Qu       1253 E=      -60.2314911052 steps=  231 RMS= 0.84852E-04 Markov E=    -62.32472694     t=      173.4
 GROUPROTATION> Rotating group COO by     110.8430668334771     
 GROUPROTATION> Rotating group NH2 by    -47.80267713527422     
 GROUPROTATION> Rotating group 2CH2CH3 by     167.6250894219107     
 GROUPROTATION> Rotating group O2CH2CH3 by     141.7142482646704     
Qu       1254 E=      -62.6408162868 steps=  373 RMS= 0.92142E-04 Markov E=    -62.32472694     t=      173.6
 GROUPROTATION> Rotating group COO by    -142.3100100297366     
 GROUPROTATION> Rotating group NH2 by    -178.3665895743199     
 GROUPROTATION> Rotating group AMIDE by     12.46215508033912     
 GROUPROTATION> Rotating group CH2CH31 by    -34.64509395396555     
 GROUPROTATION> Rotating group CH2CH32 by     98.71017110981010     
Qu       1255 E=      -62.4392335511 steps=  240 RMS= 0.56318E-04 Markov E=    -62.64081629     t=      173.8
 GROUPROTATION> Rotating group NH2 by     83.19851458824365     
 GROUPROTATION> Rotating group AMIDE by    -99.49396936756062     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.31915784127169     
Qu       1256 E=      -63.4083065863 steps=  253 RMS= 0.93875E-04 Markov E=    -62.43923355     t=      173.9
 GROUPROTATION> Rotating group COO by     108.6364883098635     
Qu       1257 E=      -63.4083071911 steps=  224 RMS= 0.50177E-04 Markov E=    -63.40830659     t=      174.0
 GROUPROTATION> Rotating group COO by     135.3901751653540     
 GROUPROTATION> Rotating group NH2 by     85.41423612536263     
 GROUPROTATION> Rotating group AMIDE by    -9.609395683245090     
 GROUPROTATION> Rotating group CH2CH32 by    -134.5629967427167     
 GROUPROTATION> Rotating group 2CH2CH3 by    -150.5498365567155     
Qu       1258 E=      -57.6610414973 steps=  242 RMS= 0.60501E-04 Markov E=    -63.40830719     t=      174.2
 GROUPROTATION> Rotating group NH2 by    -29.19135915265740     
 GROUPROTATION> Rotating group AMIDE by    -133.5259755457617     
 GROUPROTATION> Rotating group O2CH2CH3 by    -65.73803936467318     
Qu       1259 E=      -59.3922645090 steps=  261 RMS= 0.96079E-04 Markov E=    -63.40830719     t=      174.3
 GROUPROTATION> Rotating group NH2 by    -22.68974386792458     
 GROUPROTATION> Rotating group AMIDE by    -161.3856715132816     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.10956092271741     
 GROUPROTATION> Rotating group O2CH2CH3 by    -13.59463822018631     
Qu       1260 E=      -59.3922645102 steps=  253 RMS= 0.36993E-04 Markov E=    -63.40830719     t=      174.4
Qu       1261 E=      -63.4083071911 steps=    0 RMS= 0.50177E-04 Markov E=    -63.40830719     t=      174.4
 GROUPROTATION> Rotating group O2CH2CH3 by     102.5646806340265     
Qu       1262 E=      -62.3405990022 steps=  257 RMS= 0.75616E-04 Markov E=    -63.40830719     t=      174.6
 GROUPROTATION> Rotating group COO by    -97.37531090030197     
 GROUPROTATION> Rotating group NH2 by    -62.03880821564428     
 GROUPROTATION> Rotating group CH2CH31 by    -21.47743273300105     
 GROUPROTATION> Rotating group CH2CH32 by    -150.8319226310193     
 GROUPROTATION> Rotating group 2CH2CH3 by    -173.2372949864512     
 GROUPROTATION> Rotating group O2CH2CH3 by     153.3713919867728     
Qu       1263 E=      -51.5597469860 steps=  236 RMS= 0.41010E-04 Markov E=    -62.34059900     t=      174.7
 GROUPROTATION> Rotating group COO by    -170.4269559073543     
 GROUPROTATION> Rotating group NH2 by     96.04097506263707     
 GROUPROTATION> Rotating group CH2CH32 by    -94.33542504978699     
 GROUPROTATION> Rotating group O2CH2CH3 by    -139.7807495702845     
Qu       1264 E=      -59.6704048799 steps=  228 RMS= 0.23137E-04 Markov E=    -62.34059900     t=      174.8
 GROUPROTATION> Rotating group COO by     125.9460376987063     
 GROUPROTATION> Rotating group 2CH2CH3 by    -35.94502154722104     
Qu       1265 E=      -61.1448279016 steps=  210 RMS= 0.74459E-04 Markov E=    -59.67040488     t=      175.0
 GROUPROTATION> Rotating group NH2 by    -101.0782558530018     
 GROUPROTATION> Rotating group CH2CH31 by     57.03456790039729     
Qu       1266 E=      -62.0090451079 steps=  211 RMS= 0.65271E-04 Markov E=    -61.14482790     t=      175.1
 GROUPROTATION> Rotating group NH2 by     28.89269190120544     
 GROUPROTATION> Rotating group CH2CH32 by     69.16927080714932     
 GROUPROTATION> Rotating group 2CH2CH3 by     51.88282917093128     
Qu       1267 E=      -61.9716890850 steps=  320 RMS= 0.78885E-04 Markov E=    -62.00904511     t=      175.3
 GROUPROTATION> Rotating group NH2 by    -173.7292629130206     
 GROUPROTATION> Rotating group AMIDE by    -73.52203948289780     
 GROUPROTATION> Rotating group CH2CH31 by    -1.611050529708460     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.5096735484691     
 GROUPROTATION> Rotating group O2CH2CH3 by    -171.8560669452877     
Qu       1268 E=      -59.5396255841 steps=  393 RMS= 0.50447E-04 Markov E=    -61.97168908     t=      175.5
 GROUPROTATION> Rotating group NH2 by     176.4206016173749     
 GROUPROTATION> Rotating group AMIDE by    -106.2086457889810     
 GROUPROTATION> Rotating group CH2CH31 by    -169.1052034607285     
 GROUPROTATION> Rotating group CH2CH32 by     14.09682966453078     
 GROUPROTATION> Rotating group O2CH2CH3 by    -167.9065130563773     
Qu       1269 E=      -58.0076196649 steps=  310 RMS= 0.76676E-04 Markov E=    -61.97168908     t=      175.7
 GROUPROTATION> Rotating group NH2 by    -65.97095750955626     
 GROUPROTATION> Rotating group AMIDE by    -152.7878940322584     
Qu       1270 E=      -58.2848379642 steps=  232 RMS= 0.85994E-04 Markov E=    -61.97168908     t=      175.8
 GROUPROTATION> Rotating group COO by    -88.38378284491485     
 GROUPROTATION> Rotating group NH2 by     118.4020960296162     
 GROUPROTATION> Rotating group CH2CH32 by     92.16712649957383     
 GROUPROTATION> Rotating group 2CH2CH3 by    -111.6884402695692     
 GROUPROTATION> Rotating group O2CH2CH3 by    -60.28938945137907     
Qu       1271 E=      -60.2679427824 steps=  342 RMS= 0.66815E-04 Markov E=    -61.97168908     t=      176.0
 GROUPROTATION> Rotating group COO by    -75.42836490722650     
 GROUPROTATION> Rotating group NH2 by     72.37982722430121     
 GROUPROTATION> Rotating group CH2CH31 by    -8.449228765861170     
Qu       1272 E=      -59.5808086384 steps=  219 RMS= 0.77560E-04 Markov E=    -60.26794278     t=      176.1
 GROUPROTATION> Rotating group COO by    -139.9672540105702     
 GROUPROTATION> Rotating group AMIDE by     25.52852954464343     
 GROUPROTATION> Rotating group CH2CH32 by     93.26832614446559     
Qu       1273 E=      -56.9953888189 steps=  226 RMS= 0.48152E-04 Markov E=    -59.58080864     t=      176.3
 GROUPROTATION> Rotating group COO by    -91.29822673311055     
 GROUPROTATION> Rotating group NH2 by     77.64723543678819     
 GROUPROTATION> Rotating group AMIDE by     20.13665849895450     
Qu       1274 E=      -60.6462245318 steps=  258 RMS= 0.76441E-04 Markov E=    -59.58080864     t=      176.4
 GROUPROTATION> Rotating group NH2 by    -5.859408196403333     
 GROUPROTATION> Rotating group 2CH2CH3 by    -44.17353451129468     
 GROUPROTATION> Rotating group O2CH2CH3 by    -27.43772016105162     
Qu       1275 E=      -60.6462245974 steps=  313 RMS= 0.90788E-04 Markov E=    -60.64622453     t=      176.6
 GROUPROTATION> Rotating group COO by   -0.9923752574691224     
 GROUPROTATION> Rotating group NH2 by    -89.01120994056221     
 GROUPROTATION> Rotating group AMIDE by    -173.6123991598879     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.011870123414422     
Qu       1276 E=      -56.9994815939 steps=  213 RMS= 0.86019E-04 Markov E=    -60.64622460     t=      176.7
 GROUPROTATION> Rotating group NH2 by    -30.66196304761188     
 GROUPROTATION> Rotating group AMIDE by     12.42954215130466     
 GROUPROTATION> Rotating group CH2CH32 by     117.5137157538738     
Qu       1277 E=      -58.4129053282 steps=  225 RMS= 0.34746E-04 Markov E=    -60.64622460     t=      176.8
 GROUPROTATION> Rotating group COO by    -127.3036686557835     
 GROUPROTATION> Rotating group AMIDE by    -144.6572977196961     
 GROUPROTATION> Rotating group CH2CH32 by    -6.236271838258389     
Qu       1278 E=      -58.0711050794 steps=  215 RMS= 0.79326E-04 Markov E=    -60.64622460     t=      177.0
 GROUPROTATION> Rotating group NH2 by    -119.1383149605859     
 GROUPROTATION> Rotating group 2CH2CH3 by    -65.47281453845859     
Qu       1279 E=      -59.0107270766 steps=  274 RMS= 0.89823E-04 Markov E=    -58.07110508     t=      177.1
 GROUPROTATION> Rotating group COO by     167.7915864225472     
 GROUPROTATION> Rotating group NH2 by     28.54491983423696     
Qu       1280 E=      -59.0107262916 steps=  217 RMS= 0.44805E-04 Markov E=    -59.01072708     t=      177.2
 GROUPROTATION> Rotating group COO by     97.70042379720729     
 GROUPROTATION> Rotating group CH2CH31 by    -145.2843384328954     
Qu       1281 E=      -56.5487644453 steps=  235 RMS= 0.87048E-04 Markov E=    -59.01072629     t=      177.4
 GROUPROTATION> Rotating group NH2 by    -150.6098429954101     
Qu       1282 E=      -60.1738593135 steps=  203 RMS= 0.74786E-04 Markov E=    -59.01072629     t=      177.5
 GROUPROTATION> Rotating group NH2 by    -78.59914080165503     
 GROUPROTATION> Rotating group CH2CH31 by     107.9089741526204     
 GROUPROTATION> Rotating group CH2CH32 by    -124.6603648244565     
Qu       1283 E=      -59.1628459044 steps=  213 RMS= 0.68901E-04 Markov E=    -60.17385931     t=      177.6
 GROUPROTATION> Rotating group NH2 by     114.0895907649781     
 GROUPROTATION> Rotating group CH2CH31 by    -36.29370412007300     
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.89020984005369     
Qu       1284 E=      -61.7474176598 steps=  246 RMS= 0.60637E-04 Markov E=    -59.16284590     t=      177.7
 GROUPROTATION> Rotating group COO by    -5.532419412826360     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.7812309633633     
Qu       1285 E=      -59.2814572391 steps=  244 RMS= 0.67866E-04 Markov E=    -61.74741766     t=      177.9
 GROUPROTATION> Rotating group NH2 by    -81.06604332023970     
 GROUPROTATION> Rotating group AMIDE by     12.10858834252400     
 GROUPROTATION> Rotating group CH2CH32 by     13.00254107663323     
 GROUPROTATION> Rotating group 2CH2CH3 by    -111.7302173281792     
Qu       1286 E=      -56.6007796092 steps=  210 RMS= 0.78718E-04 Markov E=    -61.74741766     t=      178.0
 GROUPROTATION> Rotating group COO by    -27.38013142693205     
 GROUPROTATION> Rotating group NH2 by    -39.69278657029325     
 GROUPROTATION> Rotating group AMIDE by    -96.21283058330879     
 GROUPROTATION> Rotating group CH2CH32 by    -63.15071274076021     
 GROUPROTATION> Rotating group 2CH2CH3 by     43.45015484830194     
Qu       1287 E=      -60.6642528627 steps=  354 RMS= 0.69102E-04 Markov E=    -61.74741766     t=      178.2
 GROUPROTATION> Rotating group COO by    -101.5927958967376     
 GROUPROTATION> Rotating group NH2 by    -132.0508203689302     
 GROUPROTATION> Rotating group O2CH2CH3 by     165.4549060942410     
Qu       1288 E=      -57.6065854350 steps=  277 RMS= 0.72879E-04 Markov E=    -61.74741766     t=      178.4
 GROUPROTATION> Rotating group CH2CH31 by    -80.47520889674233     
 GROUPROTATION> Rotating group 2CH2CH3 by     16.35165430183488     
Qu       1289 E=      -60.7889970392 steps=  215 RMS= 0.98775E-04 Markov E=    -61.74741766     t=      178.5
 GROUPROTATION> Rotating group COO by    -51.38546994167638     
 GROUPROTATION> Rotating group NH2 by     157.2135016796629     
 GROUPROTATION> Rotating group AMIDE by    -130.5142814866092     
 GROUPROTATION> Rotating group CH2CH32 by     41.99779903314092     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.09792972377977     
 GROUPROTATION> Rotating group O2CH2CH3 by     47.90421011247174     
Qu       1290 E=      -63.0699752198 steps=  336 RMS= 0.68555E-04 Markov E=    -61.74741766     t=      178.7
 GROUPROTATION> Rotating group COO by     139.4826534143268     
 GROUPROTATION> Rotating group NH2 by    -55.45008170237418     
 GROUPROTATION> Rotating group CH2CH31 by    -85.08785512500620     
 GROUPROTATION> Rotating group CH2CH32 by     153.7683693090463     
 GROUPROTATION> Rotating group O2CH2CH3 by    -100.7924219572413     
Qu       1291 E=      -59.6268685764 steps=  296 RMS= 0.61575E-04 Markov E=    -63.06997522     t=      178.8
 GROUPROTATION> Rotating group NH2 by     67.34755724206333     
 GROUPROTATION> Rotating group AMIDE by     117.2545488292514     
 GROUPROTATION> Rotating group CH2CH32 by     106.9135590776593     
 GROUPROTATION> Rotating group O2CH2CH3 by     177.8887498815250     
Qu       1292 E=      -55.9914345493 steps=  234 RMS= 0.80001E-04 Markov E=    -63.06997522     t=      179.0
 GROUPROTATION> Rotating group COO by    -12.00712978679691     
 GROUPROTATION> Rotating group NH2 by     139.3457849739630     
 GROUPROTATION> Rotating group AMIDE by     91.31600821597877     
 GROUPROTATION> Rotating group CH2CH31 by     175.8970739138726     
 GROUPROTATION> Rotating group 2CH2CH3 by     159.9135302917850     
Qu       1293 E=      -60.7146416413 steps=  358 RMS= 0.94337E-04 Markov E=    -63.06997522     t=      179.2
 GROUPROTATION> Rotating group AMIDE by     144.5616977854660     
 GROUPROTATION> Rotating group CH2CH32 by    -56.55078516795624     
Qu       1294 E=      -60.5535716167 steps=  241 RMS= 0.72991E-04 Markov E=    -63.06997522     t=      179.3
 GROUPROTATION> Rotating group COO by     113.7625976368671     
 GROUPROTATION> Rotating group AMIDE by    -155.4722406892330     
 GROUPROTATION> Rotating group CH2CH31 by     51.20427007273709     
 GROUPROTATION> Rotating group CH2CH32 by    -37.09593033590616     
 GROUPROTATION> Rotating group O2CH2CH3 by     130.9040198664865     
Qu       1295 E=      -58.1222302671 steps=  266 RMS= 0.42747E-04 Markov E=    -63.06997522     t=      179.5
 GROUPROTATION> Rotating group COO by    -62.32358101488474     
 GROUPROTATION> Rotating group NH2 by    -14.00144840961667     
 GROUPROTATION> Rotating group AMIDE by    -100.5140852149316     
 GROUPROTATION> Rotating group CH2CH31 by     70.47073314368939     
 GROUPROTATION> Rotating group CH2CH32 by     152.3071527810975     
 GROUPROTATION> Rotating group O2CH2CH3 by     62.10862560364474     
Qu       1296 E=      -57.0240658572 steps=  326 RMS= 0.58601E-04 Markov E=    -63.06997522     t=      179.7
 GROUPROTATION> Rotating group NH2 by    -41.29842709516340     
 GROUPROTATION> Rotating group O2CH2CH3 by     98.24589459100086     
Qu       1297 E=      -60.6039558767 steps=  246 RMS= 0.33195E-04 Markov E=    -63.06997522     t=      179.8
 GROUPROTATION> Rotating group COO by     18.47738200568243     
 GROUPROTATION> Rotating group AMIDE by     33.34736283611243     
 GROUPROTATION> Rotating group CH2CH32 by    -48.04705102179189     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.32299120200158     
 GROUPROTATION> Rotating group O2CH2CH3 by     6.871904245492813     
Qu       1298 E=      -63.0699752202 steps=  286 RMS= 0.54265E-04 Markov E=    -63.06997522     t=      180.0
 GROUPROTATION> Rotating group COO by     27.62617170746857     
 GROUPROTATION> Rotating group CH2CH31 by     142.1941259553246     
Qu       1299 E=      -62.3109241345 steps=  271 RMS= 0.51390E-04 Markov E=    -63.06997522     t=      180.1
 GROUPROTATION> Rotating group NH2 by    -27.31513277391759     
 GROUPROTATION> Rotating group AMIDE by    -178.7967988390237     
Qu       1300 E=      -59.6668946888 steps=  216 RMS= 0.87739E-04 Markov E=    -62.31092413     t=      180.2
Acceptance ratio for previous     50 steps=  0.5000  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -79.09493307976564     
 GROUPROTATION> Rotating group AMIDE by    -164.8675691059337     
 GROUPROTATION> Rotating group CH2CH31 by     102.1101387937825     
Qu       1301 E=      -60.7889971406 steps=  220 RMS= 0.91973E-04 Markov E=    -62.31092413     t=      180.4
 GROUPROTATION> Rotating group NH2 by    -30.37263814809142     
 GROUPROTATION> Rotating group AMIDE by     59.22818152238457     
 GROUPROTATION> Rotating group CH2CH31 by     12.69455139550240     
Qu       1302 E=      -60.7889971022 steps=  230 RMS= 0.51205E-04 Markov E=    -60.78899714     t=      180.5
 GROUPROTATION> Rotating group NH2 by     157.2019554754924     
 GROUPROTATION> Rotating group O2CH2CH3 by     62.24915578731438     
Qu       1303 E=      -59.0181687170 steps=  287 RMS= 0.69324E-04 Markov E=    -60.78899710     t=      180.7
 GROUPROTATION> Rotating group COO by    -16.23026196358779     
 GROUPROTATION> Rotating group NH2 by     50.23229945304323     
 GROUPROTATION> Rotating group CH2CH31 by     146.0894714483147     
 GROUPROTATION> Rotating group CH2CH32 by    -138.9395352360354     
 GROUPROTATION> Rotating group O2CH2CH3 by    -9.134430425599950     
Qu       1304 E=      -58.6062562223 steps=  250 RMS= 0.75192E-04 Markov E=    -60.78899710     t=      180.8
 GROUPROTATION> Rotating group COO by    -153.5407764946080     
 GROUPROTATION> Rotating group CH2CH32 by     30.21517283622568     
 GROUPROTATION> Rotating group O2CH2CH3 by    -151.3167723132945     
Qu       1305 E=      -57.4303750434 steps=  267 RMS= 0.76074E-04 Markov E=    -60.78899710     t=      181.0
 GROUPROTATION> Rotating group COO by     23.72100621506223     
 GROUPROTATION> Rotating group CH2CH32 by     131.6276098922968     
 GROUPROTATION> Rotating group 2CH2CH3 by    -112.9329191941717     
 GROUPROTATION> Rotating group O2CH2CH3 by     30.23798698689038     
Qu       1306 E=      -58.1945808791 steps=  282 RMS= 0.59863E-04 Markov E=    -60.78899710     t=      181.1
 GROUPROTATION> Rotating group NH2 by    -19.34245169231621     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.3743644432311     
Qu       1307 E=      -56.1295967631 steps=  265 RMS= 0.76088E-04 Markov E=    -60.78899710     t=      181.3
 GROUPROTATION> Rotating group COO by    -71.83938523767968     
 GROUPROTATION> Rotating group NH2 by    -14.47042093920063     
 GROUPROTATION> Rotating group AMIDE by   -3.3385032576378482E-002
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.90448321283498     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.0474728008979     
Qu       1308 E=      -56.1295967608 steps=  233 RMS= 0.62200E-04 Markov E=    -60.78899710     t=      181.4
 GROUPROTATION> Rotating group NH2 by     32.55535879160634     
 GROUPROTATION> Rotating group AMIDE by    -2.437665451859874     
Qu       1309 E=      -60.7889969908 steps=  199 RMS= 0.67436E-04 Markov E=    -60.78899710     t=      181.5
 GROUPROTATION> Rotating group COO by    -97.97424693363334     
 GROUPROTATION> Rotating group NH2 by    -175.6030922142466     
 GROUPROTATION> Rotating group CH2CH32 by     130.8924958547875     
Qu       1310 E=      -59.6418988257 steps=  241 RMS= 0.47744E-04 Markov E=    -60.78899699     t=      181.7
 GROUPROTATION> Rotating group COO by     129.5971813802043     
 GROUPROTATION> Rotating group NH2 by    -58.23021899218642     
 GROUPROTATION> Rotating group AMIDE by     75.22170844258098     
 GROUPROTATION> Rotating group CH2CH32 by     68.79091035966803     
Qu       1311 E=      -59.6418988257 steps=  271 RMS= 0.80459E-04 Markov E=    -60.78899699     t=      181.8
 GROUPROTATION> Rotating group COO by    -168.9266455584678     
 GROUPROTATION> Rotating group CH2CH31 by     120.9280597122857     
 GROUPROTATION> Rotating group CH2CH32 by     147.9934339737078     
 GROUPROTATION> Rotating group O2CH2CH3 by    -19.47469580479970     
Qu       1312 E=      -60.6897927623 steps=  215 RMS= 0.22782E-04 Markov E=    -60.78899699     t=      181.9
 GROUPROTATION> Rotating group COO by     20.37259136814402     
 GROUPROTATION> Rotating group NH2 by    -161.9340350262569     
 GROUPROTATION> Rotating group CH2CH31 by    -4.426189117379895     
 GROUPROTATION> Rotating group 2CH2CH3 by     75.25908453093061     
Qu       1313 E=      -60.0154287630 steps=  287 RMS= 0.44126E-04 Markov E=    -60.78899699     t=      182.1
 GROUPROTATION> Rotating group COO by     59.12041730654742     
 GROUPROTATION> Rotating group NH2 by     147.9435071756413     
 GROUPROTATION> Rotating group CH2CH31 by     62.27556221420061     
 GROUPROTATION> Rotating group CH2CH32 by    -156.0144859219752     
 GROUPROTATION> Rotating group O2CH2CH3 by    -130.7484914571882     
Qu       1314 E=      -60.0542937060 steps=  279 RMS= 0.93774E-04 Markov E=    -60.01542876     t=      182.3
 GROUPROTATION> Rotating group NH2 by    -134.6664769208495     
 GROUPROTATION> Rotating group CH2CH31 by     45.76575680641758     
 GROUPROTATION> Rotating group O2CH2CH3 by     107.4095184435343     
Qu       1315 E=      -60.5236307877 steps=  256 RMS= 0.52771E-04 Markov E=    -60.05429371     t=      182.4
 GROUPROTATION> Rotating group COO by    -83.62515080685189     
 GROUPROTATION> Rotating group NH2 by    -82.43698455120537     
 GROUPROTATION> Rotating group AMIDE by    -82.27757889035693     
 GROUPROTATION> Rotating group CH2CH32 by     101.9470501566826     
Qu       1316 E=      -59.0181687160 steps=  271 RMS= 0.51815E-04 Markov E=    -60.52363079     t=      182.6
 GROUPROTATION> Rotating group NH2 by    -148.6684022378964     
 GROUPROTATION> Rotating group 2CH2CH3 by     38.92922120092777     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.05523787266576     
Qu       1317 E=      -59.4759861044 steps=  372 RMS= 0.98500E-04 Markov E=    -60.52363079     t=      182.8
 GROUPROTATION> Rotating group COO by    -95.89571780684733     
 GROUPROTATION> Rotating group NH2 by     47.22223585150278     
 GROUPROTATION> Rotating group AMIDE by     123.4554975668815     
 GROUPROTATION> Rotating group CH2CH32 by    -20.55594366307903     
 GROUPROTATION> Rotating group 2CH2CH3 by    -91.46947037008115     
 GROUPROTATION> Rotating group O2CH2CH3 by    -172.6317643309580     
Qu       1318 E=      -61.1115354911 steps=  326 RMS= 0.70712E-04 Markov E=    -59.47598610     t=      183.0
 GROUPROTATION> Rotating group NH2 by    -61.89705864025040     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.05544744202027     
Qu       1319 E=      -61.1115353268 steps=  228 RMS= 0.59432E-04 Markov E=    -61.11153549     t=      183.1
 GROUPROTATION> Rotating group NH2 by    -79.09830024990562     
 GROUPROTATION> Rotating group O2CH2CH3 by     114.8205093469874     
Qu       1320 E=      -61.6897089723 steps=  268 RMS= 0.84747E-04 Markov E=    -61.11153533     t=      183.2
 GROUPROTATION> Rotating group NH2 by    -63.31023608535867     
 GROUPROTATION> Rotating group AMIDE by    -125.2570674318346     
 GROUPROTATION> Rotating group CH2CH31 by    -150.6272640422543     
 GROUPROTATION> Rotating group CH2CH32 by     51.22009481187073     
Qu       1321 E=      -58.6062562215 steps=  245 RMS= 0.59986E-04 Markov E=    -61.68970897     t=      183.4
 GROUPROTATION> Rotating group COO by     89.50895571356186     
 GROUPROTATION> Rotating group AMIDE by     24.35681904213788     
 GROUPROTATION> Rotating group CH2CH31 by    -74.01943423431636     
 GROUPROTATION> Rotating group 2CH2CH3 by     86.11670852020129     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.92338541674090     
Qu       1322 E=      -59.9513129416 steps=  330 RMS= 0.63473E-04 Markov E=    -61.68970897     t=      183.6
 GROUPROTATION> Rotating group COO by    -144.5407323331739     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.9890361726983     
Qu       1323 E=      -57.9699325831 steps=  300 RMS= 0.99780E-04 Markov E=    -61.68970897     t=      183.8
 GROUPROTATION> Rotating group COO by    -71.49487200511238     
 GROUPROTATION> Rotating group NH2 by     158.2102881456685     
 GROUPROTATION> Rotating group CH2CH31 by    -47.10148237200654     
 GROUPROTATION> Rotating group CH2CH32 by     64.36739357493042     
Qu       1324 E=      -62.7610909555 steps=  312 RMS= 0.75493E-04 Markov E=    -61.68970897     t=      183.9
 GROUPROTATION> Rotating group NH2 by    -179.7084127690725     
 GROUPROTATION> Rotating group AMIDE by    -140.1127892799332     
 GROUPROTATION> Rotating group CH2CH32 by     163.0538633024407     
Qu       1325 E=      -60.8842943772 steps=  230 RMS= 0.39593E-04 Markov E=    -62.76109096     t=      184.1
 GROUPROTATION> Rotating group COO by    -149.5219506412519     
 GROUPROTATION> Rotating group CH2CH31 by    -29.74362156231331     
Qu       1326 E=      -60.8842942911 steps=  217 RMS= 0.92817E-04 Markov E=    -60.88429438     t=      184.2
 GROUPROTATION> Rotating group 2CH2CH3 by     139.1798643547216     
Qu       1327 E=      -59.2004710979 steps=  311 RMS= 0.69302E-04 Markov E=    -60.88429429     t=      184.4
 GROUPROTATION> Rotating group COO by    -33.87663558122608     
 GROUPROTATION> Rotating group AMIDE by     99.49361949322928     
 GROUPROTATION> Rotating group CH2CH32 by     143.5583233712962     
 GROUPROTATION> Rotating group O2CH2CH3 by     27.20320458229546     
Qu       1328 E=      -59.8553310558 steps=  258 RMS= 0.95677E-04 Markov E=    -59.20047110     t=      184.5
 GROUPROTATION> Rotating group COO by    -59.24828429942966     
 GROUPROTATION> Rotating group NH2 by    -6.886874742650722     
 GROUPROTATION> Rotating group 2CH2CH3 by     178.9290739823977     
 GROUPROTATION> Rotating group O2CH2CH3 by    -52.08390158598199     
Qu       1329 E=      -57.9137996750 steps=  236 RMS= 0.38789E-04 Markov E=    -59.85533106     t=      184.6
 GROUPROTATION> Rotating group COO by    -67.97622040323031     
Qu       1330 E=      -59.8553309042 steps=  219 RMS= 0.54113E-04 Markov E=    -59.85533106     t=      184.8
 GROUPROTATION> Rotating group COO by    -127.0777011600014     
 GROUPROTATION> Rotating group CH2CH32 by     26.99863489728988     
 GROUPROTATION> Rotating group 2CH2CH3 by    -54.97726868137104     
Qu       1331 E=      -59.8553305886 steps=  285 RMS= 0.85736E-04 Markov E=    -59.85533090     t=      184.9
 GROUPROTATION> Rotating group AMIDE by     67.21082460530741     
 GROUPROTATION> Rotating group CH2CH32 by    -145.0602433583276     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.6228821874291     
Qu       1332 E=      -63.0028008785 steps=  308 RMS= 0.45255E-04 Markov E=    -59.85533059     t=      185.1
 GROUPROTATION> Rotating group COO by    -25.71216907908819     
 GROUPROTATION> Rotating group NH2 by    -153.1236640745291     
 GROUPROTATION> Rotating group AMIDE by     99.33174329725264     
Qu       1333 E=      -63.4089884985 steps=  280 RMS= 0.62685E-04 Markov E=    -63.00280088     t=      185.3
Qu       1334 E=      -63.4089884985 steps=    0 RMS= 0.62685E-04 Markov E=    -63.40898850     t=      185.3
 GROUPROTATION> Rotating group NH2 by     7.784417337024134     
 GROUPROTATION> Rotating group CH2CH31 by    -157.2611723829914     
Qu       1335 E=      -64.2312206951 steps=  223 RMS= 0.25921E-04 Markov E=    -63.40898850     t=      185.4
Qu       1336 E=      -64.2312206951 steps=    0 RMS= 0.25921E-04 Markov E=    -64.23122070     t=      185.4
 GROUPROTATION> Rotating group COO by     83.57261513609912     
 GROUPROTATION> Rotating group NH2 by     155.1418654249779     
 GROUPROTATION> Rotating group 2CH2CH3 by    -71.55637751232895     
 GROUPROTATION> Rotating group O2CH2CH3 by    -44.01478754245143     
Qu       1337 E=      -63.7701914066 steps=  316 RMS= 0.82829E-04 Markov E=    -64.23122070     t=      185.6
 GROUPROTATION> Rotating group COO by    -27.03096532413893     
 GROUPROTATION> Rotating group CH2CH32 by     44.69251333758039     
Qu       1338 E=      -64.2312206946 steps=  241 RMS= 0.72271E-04 Markov E=    -64.23122070     t=      185.7
 GROUPROTATION> Rotating group COO by    -68.46652591489061     
 GROUPROTATION> Rotating group NH2 by    -37.06163441497282     
Qu       1339 E=      -64.2312189245 steps=  204 RMS= 0.88953E-04 Markov E=    -64.23122069     t=      185.8
 GROUPROTATION> Rotating group COO by    -130.4938679320782     
 GROUPROTATION> Rotating group CH2CH31 by     94.31619158181235     
 GROUPROTATION> Rotating group CH2CH32 by    -152.9637836174827     
 GROUPROTATION> Rotating group 2CH2CH3 by     97.91571589307104     
 GROUPROTATION> Rotating group O2CH2CH3 by    -140.1561565107677     
Qu       1340 E=      -61.1115364366 steps=  273 RMS= 0.54305E-04 Markov E=    -64.23121892     t=      186.0
 GROUPROTATION> Rotating group COO by    -73.35159764596860     
 GROUPROTATION> Rotating group O2CH2CH3 by    -92.35205183963313     
Qu       1341 E=      -61.6336620313 steps=  297 RMS= 0.88315E-04 Markov E=    -64.23121892     t=      186.1
 GROUPROTATION> Rotating group COO by     53.23508893473437     
 GROUPROTATION> Rotating group NH2 by     146.4618943232958     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.9401898358249     
Qu       1342 E=      -61.2238425739 steps=  263 RMS= 0.76986E-04 Markov E=    -64.23121892     t=      186.3
 GROUPROTATION> Rotating group NH2 by     161.6302481563699     
 GROUPROTATION> Rotating group CH2CH31 by     148.8627187162377     
 GROUPROTATION> Rotating group CH2CH32 by     64.05705507543225     
Qu       1343 E=      -60.3542075111 steps=  232 RMS= 0.38923E-04 Markov E=    -64.23121892     t=      186.4
 GROUPROTATION> Rotating group COO by    -159.8673219661039     
 GROUPROTATION> Rotating group AMIDE by     91.16133573486185     
 GROUPROTATION> Rotating group CH2CH31 by     138.6825671034244     
Qu       1344 E=      -63.4089889180 steps=  288 RMS= 0.60950E-04 Markov E=    -64.23121892     t=      186.6
 GROUPROTATION> Rotating group NH2 by    -74.50546930820970     
Qu       1345 E=      -62.3109246515 steps=  279 RMS= 0.28591E-04 Markov E=    -63.40898892     t=      186.7
 GROUPROTATION> Rotating group COO by     22.56448466503404     
 GROUPROTATION> Rotating group NH2 by     77.60213393677526     
 GROUPROTATION> Rotating group AMIDE by     103.0134612091334     
 GROUPROTATION> Rotating group O2CH2CH3 by     81.78787297657254     
Qu       1346 E=      -59.2004710971 steps=  266 RMS= 0.99629E-04 Markov E=    -63.40898892     t=      186.9
 GROUPROTATION> Rotating group NH2 by    -135.2197649632045     
 GROUPROTATION> Rotating group AMIDE by    -110.2074348021019     
 GROUPROTATION> Rotating group CH2CH32 by    -113.5364453966014     
Qu       1347 E=      -59.0109428411 steps=  228 RMS= 0.49048E-04 Markov E=    -63.40898892     t=      187.0
 GROUPROTATION> Rotating group COO by    -162.5145962576987     
 GROUPROTATION> Rotating group CH2CH31 by    -30.33760307727111     
 GROUPROTATION> Rotating group CH2CH32 by     31.72295590745862     
Qu       1348 E=      -63.4089884641 steps=  218 RMS= 0.67201E-04 Markov E=    -63.40898892     t=      187.1
 GROUPROTATION> Rotating group COO by    -107.7108775588138     
Qu       1349 E=      -63.4089886395 steps=  216 RMS= 0.59021E-04 Markov E=    -63.40898846     t=      187.2
 GROUPROTATION> Rotating group COO by    -63.84469213227323     
 GROUPROTATION> Rotating group NH2 by    -74.15551443556258     
 GROUPROTATION> Rotating group CH2CH31 by    -62.11517266897297     
 GROUPROTATION> Rotating group CH2CH32 by     84.45779626126202     
Qu       1350 E=      -62.0126172487 steps=  275 RMS= 0.44347E-04 Markov E=    -63.40898864     t=      187.4
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -53.49870033847429     
 GROUPROTATION> Rotating group AMIDE by     89.14653689801369     
 GROUPROTATION> Rotating group O2CH2CH3 by     159.2845417106261     
Qu       1351 E=      -55.0161854590 steps=  246 RMS= 0.28306E-04 Markov E=    -62.01261725     t=      187.5
 GROUPROTATION> Rotating group COO by     110.2697463790848     
 GROUPROTATION> Rotating group NH2 by    -160.2445794029405     
 GROUPROTATION> Rotating group CH2CH31 by     155.7634296594754     
Qu       1352 E=      -60.6082137738 steps=  218 RMS= 0.76222E-04 Markov E=    -62.01261725     t=      187.7
 GROUPROTATION> Rotating group COO by     77.19620376068022     
 GROUPROTATION> Rotating group NH2 by    -31.62477465464084     
Qu       1353 E=      -60.6082140889 steps=  220 RMS= 0.70530E-04 Markov E=    -60.60821377     t=      187.8
 GROUPROTATION> Rotating group NH2 by     144.9971810068230     
 GROUPROTATION> Rotating group CH2CH32 by    -10.60034565932986     
Qu       1354 E=      -59.9298585748 steps=  212 RMS= 0.54618E-04 Markov E=    -60.60821409     t=      187.9
 GROUPROTATION> Rotating group COO by    -91.37546382009120     
 GROUPROTATION> Rotating group NH2 by     72.82742538795306     
 GROUPROTATION> Rotating group CH2CH32 by    -75.43808068461512     
Qu       1355 E=      -63.4089889175 steps=  272 RMS= 0.64938E-04 Markov E=    -59.92985857     t=      188.1
 GROUPROTATION> Rotating group NH2 by    -2.345840004825273     
 GROUPROTATION> Rotating group CH2CH31 by     40.18617906628596     
Qu       1356 E=      -63.4089887311 steps=  225 RMS= 0.46186E-04 Markov E=    -63.40898892     t=      188.2
 GROUPROTATION> Rotating group COO by     53.71582038501842     
 GROUPROTATION> Rotating group NH2 by     23.80014798689286     
 GROUPROTATION> Rotating group CH2CH31 by    -83.28688761035063     
Qu       1357 E=      -64.2312211461 steps=  236 RMS= 0.41864E-04 Markov E=    -63.40898873     t=      188.3
 GROUPROTATION> Rotating group AMIDE by     121.5718619106998     
 GROUPROTATION> Rotating group CH2CH31 by     17.39950817762438     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.01541662230418     
Qu       1358 E=      -61.6490008138 steps=  364 RMS= 0.82486E-04 Markov E=    -64.23122115     t=      188.5
 GROUPROTATION> Rotating group O2CH2CH3 by     16.90307343606293     
Qu       1359 E=      -64.2312211037 steps=  211 RMS= 0.78061E-04 Markov E=    -64.23122115     t=      188.6
 GROUPROTATION> Rotating group NH2 by    -48.94221510210981     
 GROUPROTATION> Rotating group AMIDE by     63.23173821018623     
Qu       1360 E=      -64.2312211282 steps=  239 RMS= 0.47226E-04 Markov E=    -64.23122110     t=      188.8
 GROUPROTATION> Rotating group CH2CH31 by    -164.8145469465950     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.4046355484600     
Qu       1361 E=      -60.1861798459 steps=  227 RMS= 0.72029E-04 Markov E=    -64.23122113     t=      188.9
 GROUPROTATION> Rotating group NH2 by    -36.33462178493792     
 GROUPROTATION> Rotating group CH2CH31 by    -94.15571302438678     
 GROUPROTATION> Rotating group 2CH2CH3 by     98.91378228320937     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.9378719692062     
Qu       1362 E=      -60.9983596832 steps=  334 RMS= 0.79376E-04 Markov E=    -64.23122113     t=      189.1
 GROUPROTATION> Rotating group COO by    -117.0168378612460     
 GROUPROTATION> Rotating group NH2 by     133.9947878190656     
 GROUPROTATION> Rotating group AMIDE by    -37.15262119691699     
 GROUPROTATION> Rotating group CH2CH31 by    -22.18248242953024     
 GROUPROTATION> Rotating group CH2CH32 by     20.66574786283287     
 GROUPROTATION> Rotating group 2CH2CH3 by    -23.49458821504479     
Qu       1363 E=      -63.7701914949 steps=  257 RMS= 0.54348E-04 Markov E=    -64.23122113     t=      189.2
 GROUPROTATION> Rotating group COO by     9.472838249087406     
 GROUPROTATION> Rotating group CH2CH31 by    -10.53399734783985     
Qu       1364 E=      -63.7701910549 steps=  206 RMS= 0.88146E-04 Markov E=    -63.77019149     t=      189.4
 GROUPROTATION> Rotating group COO by    -118.2453601088804     
 GROUPROTATION> Rotating group CH2CH32 by    -160.8400767125187     
 GROUPROTATION> Rotating group 2CH2CH3 by    -130.7545023027495     
Qu       1365 E=      -52.3343912504 steps=  255 RMS= 0.55005E-04 Markov E=    -63.77019105     t=      189.5
 GROUPROTATION> Rotating group COO by     140.6798231165940     
 GROUPROTATION> Rotating group NH2 by    -87.42821907514292     
 GROUPROTATION> Rotating group AMIDE by     104.7463417062817     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.0028359353512     
Qu       1366 E=      -57.6065854353 steps=  272 RMS= 0.54888E-04 Markov E=    -63.77019105     t=      189.7
 GROUPROTATION> Rotating group COO by    -67.41299358901385     
 GROUPROTATION> Rotating group NH2 by    -107.7160409677496     
 GROUPROTATION> Rotating group CH2CH32 by    -21.58910512514084     
 GROUPROTATION> Rotating group 2CH2CH3 by     106.2582166743578     
Qu       1367 E=      -61.7301836259 steps=  282 RMS= 0.44132E-04 Markov E=    -63.77019105     t=      189.8
 GROUPROTATION> Rotating group COO by     145.7006859653795     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.4791596270820     
Qu       1368 E=      -61.2238430680 steps=  263 RMS= 0.93209E-04 Markov E=    -63.77019105     t=      190.0
 GROUPROTATION> Rotating group NH2 by    -21.41386505474387     
 GROUPROTATION> Rotating group CH2CH31 by    -53.13647882930930     
 GROUPROTATION> Rotating group CH2CH32 by     139.5563484380270     
 GROUPROTATION> Rotating group 2CH2CH3 by     7.782323941359959     
Qu       1369 E=      -62.7234699742 steps=  245 RMS= 0.86361E-04 Markov E=    -63.77019105     t=      190.1
 GROUPROTATION> Rotating group NH2 by     50.15591834485780     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.7082386264071     
Qu       1370 E=      -61.3292772292 steps=  227 RMS= 0.72318E-04 Markov E=    -63.77019105     t=      190.2
 GROUPROTATION> Rotating group NH2 by     68.07858850798733     
 GROUPROTATION> Rotating group AMIDE by     128.0708295543876     
 GROUPROTATION> Rotating group CH2CH32 by     25.16462370522753     
Qu       1371 E=      -60.5535716160 steps=  244 RMS= 0.88833E-04 Markov E=    -63.77019105     t=      190.4
 GROUPROTATION> Rotating group AMIDE by     44.26988393510284     
Qu       1372 E=      -60.5535716173 steps=  226 RMS= 0.39569E-04 Markov E=    -60.55357162     t=      190.5
 GROUPROTATION> Rotating group COO by     165.8226375437326     
 GROUPROTATION> Rotating group NH2 by     104.7767942959919     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.4444511963708     
Qu       1373 E=      -57.6065854347 steps=  225 RMS= 0.93891E-04 Markov E=    -60.55357162     t=      190.6
 GROUPROTATION> Rotating group COO by    -172.8658835411790     
 GROUPROTATION> Rotating group AMIDE by    -17.90401797435691     
 GROUPROTATION> Rotating group CH2CH31 by    -172.8151405495429     
 GROUPROTATION> Rotating group CH2CH32 by     61.92049622651210     
Qu       1374 E=      -57.3008665324 steps=  234 RMS= 0.53236E-04 Markov E=    -60.55357162     t=      190.7
 GROUPROTATION> Rotating group COO by    -41.79047299733409     
 GROUPROTATION> Rotating group NH2 by     159.5109073081595     
 GROUPROTATION> Rotating group AMIDE by     11.27678916735947     
Qu       1375 E=      -61.6490002673 steps=  220 RMS= 0.23320E-04 Markov E=    -60.55357162     t=      190.9
 GROUPROTATION> Rotating group AMIDE by     5.028022659331857     
 GROUPROTATION> Rotating group CH2CH31 by    -163.7065784620659     
Qu       1376 E=      -60.6642801518 steps=  245 RMS= 0.90511E-04 Markov E=    -61.64900027     t=      191.0
 GROUPROTATION> Rotating group COO by     81.87437058073131     
 GROUPROTATION> Rotating group NH2 by     63.45568545810712     
 GROUPROTATION> Rotating group CH2CH31 by     86.38796937894567     
Qu       1377 E=      -61.7474176862 steps=  236 RMS= 0.80627E-04 Markov E=    -60.66428015     t=      191.1
 GROUPROTATION> Rotating group COO by    -33.69417981856319     
 GROUPROTATION> Rotating group NH2 by    -92.19187256076833     
 GROUPROTATION> Rotating group AMIDE by    -92.13335241585233     
 GROUPROTATION> Rotating group CH2CH31 by     56.35631745882581     
 GROUPROTATION> Rotating group CH2CH32 by    -120.6132448963002     
 GROUPROTATION> Rotating group 2CH2CH3 by    -115.3186410536838     
Qu       1378 E=      -53.4912710876 steps=  242 RMS= 0.59564E-04 Markov E=    -61.74741769     t=      191.3
 GROUPROTATION> Rotating group COO by    -42.51011461076703     
 GROUPROTATION> Rotating group NH2 by    -37.69673137215719     
Qu       1379 E=      -61.7474175953 steps=  219 RMS= 0.55941E-04 Markov E=    -61.74741769     t=      191.4
 GROUPROTATION> Rotating group AMIDE by     6.555320381582561     
 GROUPROTATION> Rotating group CH2CH31 by    -69.65481467337274     
 GROUPROTATION> Rotating group 2CH2CH3 by    -47.43530756338113     
Qu       1380 E=      -59.4967706951 steps=  259 RMS= 0.70691E-04 Markov E=    -61.74741760     t=      191.5
 GROUPROTATION> Rotating group COO by    -141.6450754483332     
 GROUPROTATION> Rotating group NH2 by    -7.415953615729378     
 GROUPROTATION> Rotating group O2CH2CH3 by    -8.557591286385438     
Qu       1381 E=      -61.7474181070 steps=  215 RMS= 0.48161E-04 Markov E=    -61.74741760     t=      191.7
 GROUPROTATION> Rotating group COO by    -165.3873698150694     
 GROUPROTATION> Rotating group NH2 by     166.4837595975123     
 GROUPROTATION> Rotating group CH2CH31 by    -61.71665330997190     
 GROUPROTATION> Rotating group 2CH2CH3 by     71.75346179575121     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.5784914390702     
Qu       1382 E=      -56.6396790769 steps=  300 RMS= 0.94939E-04 Markov E=    -61.74741811     t=      191.8
 GROUPROTATION> Rotating group NH2 by     14.71392969466771     
 GROUPROTATION> Rotating group CH2CH31 by    -65.80324988628178     
 GROUPROTATION> Rotating group CH2CH32 by     151.1872389733329     
 GROUPROTATION> Rotating group O2CH2CH3 by     161.8948884402141     
Qu       1383 E=      -56.3558675620 steps=  270 RMS= 0.49478E-04 Markov E=    -61.74741811     t=      192.0
 GROUPROTATION> Rotating group COO by     119.7549961716119     
 GROUPROTATION> Rotating group NH2 by     146.8162888945621     
 GROUPROTATION> Rotating group CH2CH31 by     137.6645109207072     
 GROUPROTATION> Rotating group CH2CH32 by    -133.2350311770316     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.57920360392595     
Qu       1384 E=      -59.0109419032 steps=  286 RMS= 0.95877E-04 Markov E=    -61.74741811     t=      192.1
 GROUPROTATION> Rotating group NH2 by     138.0119365308927     
 GROUPROTATION> Rotating group AMIDE by    -14.49332281305723     
 GROUPROTATION> Rotating group 2CH2CH3 by     101.2756321701816     
Qu       1385 E=      -58.1222302667 steps=  257 RMS= 0.58546E-04 Markov E=    -61.74741811     t=      192.3
 GROUPROTATION> Rotating group NH2 by    -176.6135000378297     
Qu       1386 E=      -61.6490007025 steps=  228 RMS= 0.88514E-04 Markov E=    -61.74741811     t=      192.4
 GROUPROTATION> Rotating group NH2 by     120.5582889970667     
 GROUPROTATION> Rotating group CH2CH31 by    -150.7178830875692     
 GROUPROTATION> Rotating group O2CH2CH3 by    -120.5034637739074     
Qu       1387 E=      -57.4303750438 steps=  251 RMS= 0.46164E-04 Markov E=    -61.64900070     t=      192.6
 GROUPROTATION> Rotating group COO by     170.0602126595291     
 GROUPROTATION> Rotating group AMIDE by    -41.47876305880288     
 GROUPROTATION> Rotating group CH2CH32 by    -137.4109957833979     
 GROUPROTATION> Rotating group 2CH2CH3 by     159.9634945140637     
Qu       1388 E=      -57.0976017794 steps=  318 RMS= 0.67279E-04 Markov E=    -61.64900070     t=      192.7
 GROUPROTATION> Rotating group NH2 by    -173.9572799465858     
 GROUPROTATION> Rotating group CH2CH31 by     83.55666992761010     
 GROUPROTATION> Rotating group CH2CH32 by    -96.63956652833340     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.10019083529803     
Qu       1389 E=      -59.0109428402 steps=  250 RMS= 0.76251E-04 Markov E=    -61.64900070     t=      192.9
 GROUPROTATION> Rotating group COO by    -93.09364223049359     
 GROUPROTATION> Rotating group CH2CH31 by    -148.1433634438972     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.9388866315151     
Qu       1390 E=      -56.9451772706 steps=  263 RMS= 0.25086E-04 Markov E=    -61.64900070     t=      193.0
 GROUPROTATION> Rotating group COO by    -128.9670239462583     
 GROUPROTATION> Rotating group AMIDE by     94.53895401420790     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.8219194111088     
Qu       1391 E=      -59.0529251030 steps=  240 RMS= 0.54963E-04 Markov E=    -61.64900070     t=      193.2
 GROUPROTATION> Rotating group COO by    -14.32086457425867     
 GROUPROTATION> Rotating group AMIDE by     57.12644061036178     
 GROUPROTATION> Rotating group CH2CH31 by    -84.23159985204597     
Qu       1392 E=      -60.6642809771 steps=  230 RMS= 0.52771E-04 Markov E=    -61.64900070     t=      193.3
 GROUPROTATION> Rotating group NH2 by     29.11659661452284     
 GROUPROTATION> Rotating group CH2CH32 by     168.2414903338809     
Qu       1393 E=      -59.6418987710 steps=  230 RMS= 0.56722E-04 Markov E=    -60.66428098     t=      193.4
 GROUPROTATION> Rotating group COO by     36.01773825363645     
 GROUPROTATION> Rotating group NH2 by     144.3924565955806     
 GROUPROTATION> Rotating group CH2CH31 by    -71.84311607697026     
 GROUPROTATION> Rotating group CH2CH32 by     23.43539240950614     
 GROUPROTATION> Rotating group O2CH2CH3 by     103.6214712664268     
Qu       1394 E=      -57.4979486067 steps=  238 RMS= 0.99578E-04 Markov E=    -59.64189877     t=      193.6
 GROUPROTATION> Rotating group NH2 by     84.13331150471912     
 GROUPROTATION> Rotating group AMIDE by    -58.37246775776008     
 GROUPROTATION> Rotating group CH2CH31 by     49.16339867831637     
Qu       1395 E=      -59.7578179995 steps=  244 RMS= 0.97307E-04 Markov E=    -59.64189877     t=      193.7
Qu       1396 E=      -59.7578179995 steps=    0 RMS= 0.97307E-04 Markov E=    -59.75781800     t=      193.7
 GROUPROTATION> Rotating group NH2 by    -12.41181686273730     
 GROUPROTATION> Rotating group CH2CH31 by     3.944336241018487     
 GROUPROTATION> Rotating group 2CH2CH3 by    -90.96557845286129     
 GROUPROTATION> Rotating group O2CH2CH3 by     176.8369866120862     
Qu       1397 E=      -59.0107270769 steps=  338 RMS= 0.59657E-04 Markov E=    -59.75781800     t=      193.9
 GROUPROTATION> Rotating group 2CH2CH3 by     100.1008216970579     
Qu       1398 E=      -56.9994827412 steps=  224 RMS= 0.96945E-04 Markov E=    -59.01072708     t=      194.0
 GROUPROTATION> Rotating group AMIDE by    -166.2567382412080     
 GROUPROTATION> Rotating group CH2CH31 by    -94.62766034926025     
 GROUPROTATION> Rotating group CH2CH32 by     172.4671203662257     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.3272836322674     
 GROUPROTATION> Rotating group O2CH2CH3 by    -166.8088508653215     
Qu       1399 E=      -55.1797201268 steps=  271 RMS= 0.51520E-04 Markov E=    -59.01072708     t=      194.2
 GROUPROTATION> Rotating group AMIDE by     51.16737570888340     
 GROUPROTATION> Rotating group CH2CH31 by     53.79621004786637     
Qu       1400 E=      -59.0107267028 steps=  227 RMS= 0.89806E-04 Markov E=    -59.01072708     t=      194.3
Acceptance ratio for previous     50 steps=  0.4800  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -138.9667854903431     
 GROUPROTATION> Rotating group CH2CH32 by    -92.42018615969464     
Qu       1401 E=      -59.0181686784 steps=  218 RMS= 0.55031E-04 Markov E=    -59.01072670     t=      194.4
 GROUPROTATION> Rotating group COO by     38.07099886129468     
 GROUPROTATION> Rotating group AMIDE by    -107.2791997578713     
 GROUPROTATION> Rotating group CH2CH31 by     148.7370351138092     
 GROUPROTATION> Rotating group 2CH2CH3 by    -90.17982815481443     
Qu       1402 E=      -63.0699752184 steps=  275 RMS= 0.90997E-04 Markov E=    -59.01816868     t=      194.6
 GROUPROTATION> Rotating group COO by    -15.42497083157114     
 GROUPROTATION> Rotating group CH2CH32 by     95.67188714434373     
 GROUPROTATION> Rotating group O2CH2CH3 by     142.5512038212194     
Qu       1403 E=      -60.7456284657 steps=  331 RMS= 0.66299E-04 Markov E=    -63.06997522     t=      194.8
 GROUPROTATION> Rotating group COO by    -171.1484299316681     
 GROUPROTATION> Rotating group CH2CH31 by    -63.93015565797290     
Qu       1404 E=      -63.0699757671 steps=  254 RMS= 0.43281E-04 Markov E=    -63.06997522     t=      194.9
 GROUPROTATION> Rotating group COO by    -111.2473569791616     
 GROUPROTATION> Rotating group NH2 by    -90.40707837093329     
 GROUPROTATION> Rotating group AMIDE by     178.3419574572843     
 GROUPROTATION> Rotating group CH2CH31 by    -136.0894768259625     
Qu       1405 E=      -60.7889969522 steps=  223 RMS= 0.72460E-04 Markov E=    -63.06997577     t=      195.1
 GROUPROTATION> Rotating group NH2 by    -110.8362945655398     
Qu       1406 E=      -63.7701917956 steps=  209 RMS= 0.49179E-04 Markov E=    -63.06997577     t=      195.2
 GROUPROTATION> Rotating group COO by     174.4176929549001     
 GROUPROTATION> Rotating group NH2 by    -64.65695921226057     
Qu       1407 E=      -64.2312205962 steps=  219 RMS= 0.92960E-04 Markov E=    -63.77019180     t=      195.3
 GROUPROTATION> Rotating group COO by    -158.9516783763423     
 GROUPROTATION> Rotating group NH2 by     54.94125911661434     
 GROUPROTATION> Rotating group CH2CH32 by     128.7849438777129     
Qu       1408 E=      -63.1438189155 steps=  223 RMS= 0.20498E-04 Markov E=    -64.23122060     t=      195.4
 GROUPROTATION> Rotating group AMIDE by     72.38875837064778     
 GROUPROTATION> Rotating group CH2CH31 by    -110.6968019254927     
 GROUPROTATION> Rotating group CH2CH32 by     44.22519536432996     
 GROUPROTATION> Rotating group 2CH2CH3 by     168.1393322104067     
 GROUPROTATION> Rotating group O2CH2CH3 by     150.2177987058843     
Qu       1409 E=      -60.8221952897 steps=  421 RMS= 0.64346E-04 Markov E=    -64.23122060     t=      195.7
 GROUPROTATION> Rotating group 2CH2CH3 by    -94.44623063438570     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.0558154905646     
Qu       1410 E=      -54.2798279873 steps=  233 RMS= 0.68174E-04 Markov E=    -64.23122060     t=      195.8
 GROUPROTATION> Rotating group COO by    -143.5257522521987     
 GROUPROTATION> Rotating group CH2CH31 by     162.3457071321030     
 GROUPROTATION> Rotating group CH2CH32 by     45.64059012561489     
 GROUPROTATION> Rotating group 2CH2CH3 by     53.11677927959263     
Qu       1411 E=      -60.7296733539 steps=  307 RMS= 0.59962E-04 Markov E=    -64.23122060     t=      196.0
 GROUPROTATION> Rotating group NH2 by    -79.40149303768111     
 GROUPROTATION> Rotating group O2CH2CH3 by     138.2532905986572     
Qu       1412 E=      -60.6039558762 steps=  277 RMS= 0.65430E-04 Markov E=    -64.23122060     t=      196.2
 GROUPROTATION> Rotating group COO by    -161.6469390623477     
 GROUPROTATION> Rotating group AMIDE by    -108.1524341386041     
 GROUPROTATION> Rotating group O2CH2CH3 by    -161.3596277396532     
Qu       1413 E=      -57.6065854357 steps=  281 RMS= 0.38368E-04 Markov E=    -64.23122060     t=      196.3
 GROUPROTATION> Rotating group COO by     83.01051342835081     
 GROUPROTATION> Rotating group NH2 by     145.0438029979323     
 GROUPROTATION> Rotating group CH2CH32 by    -118.8585351399398     
 GROUPROTATION> Rotating group 2CH2CH3 by     64.74341792248494     
Qu       1414 E=      -60.6642528627 steps=  314 RMS= 0.71276E-04 Markov E=    -64.23122060     t=      196.5
 GROUPROTATION> Rotating group AMIDE by     137.1623743537322     
 GROUPROTATION> Rotating group 2CH2CH3 by    -68.24678358995094     
Qu       1415 E=      -61.6490002377 steps=  302 RMS= 0.74996E-04 Markov E=    -64.23122060     t=      196.7
Qu       1416 E=      -64.2312205962 steps=    0 RMS= 0.92960E-04 Markov E=    -64.23122060     t=      196.7
 GROUPROTATION> Rotating group NH2 by     24.89074599110104     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.3276619250206     
Qu       1417 E=      -61.6336620322 steps=  271 RMS= 0.80720E-04 Markov E=    -64.23122060     t=      196.8
 GROUPROTATION> Rotating group COO by     19.77447972649761     
 GROUPROTATION> Rotating group NH2 by    -110.6985801785864     
 GROUPROTATION> Rotating group CH2CH31 by    -100.9441038394781     
 GROUPROTATION> Rotating group 2CH2CH3 by    -91.63947650493246     
 GROUPROTATION> Rotating group O2CH2CH3 by     7.835845814080623     
Qu       1418 E=      -60.8110184462 steps=  279 RMS= 0.45126E-04 Markov E=    -64.23122060     t=      197.0
 GROUPROTATION> Rotating group COO by    -31.93589816492527     
 GROUPROTATION> Rotating group NH2 by    -114.6379232492873     
 GROUPROTATION> Rotating group CH2CH31 by    -60.50423079933606     
 GROUPROTATION> Rotating group CH2CH32 by    -119.1986346586422     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.68259327837059     
 GROUPROTATION> Rotating group O2CH2CH3 by     133.6768124036035     
Qu       1419 E=      -58.5224501190 steps=  231 RMS= 0.41941E-04 Markov E=    -64.23122060     t=      197.1
 GROUPROTATION> Rotating group CH2CH32 by    -59.54553288945353     
 GROUPROTATION> Rotating group O2CH2CH3 by    -176.1995532867429     
Qu       1420 E=      -61.6336620340 steps=  241 RMS= 0.32981E-04 Markov E=    -64.23122060     t=      197.2
 GROUPROTATION> Rotating group NH2 by     141.5940374363380     
 GROUPROTATION> Rotating group 2CH2CH3 by    -92.27523294498167     
 GROUPROTATION> Rotating group O2CH2CH3 by    -140.4347346119858     
Qu       1421 E=      -53.7218520153 steps=  224 RMS= 0.68095E-04 Markov E=    -64.23122060     t=      197.4
 GROUPROTATION> Rotating group COO by    -13.18081977171868     
 GROUPROTATION> Rotating group AMIDE by    -41.64628748747224     
 GROUPROTATION> Rotating group CH2CH32 by    -76.68658743292710     
Qu       1422 E=      -61.0995695483 steps=  230 RMS= 0.34522E-04 Markov E=    -64.23122060     t=      197.5
 GROUPROTATION> Rotating group AMIDE by    -127.8463415279473     
 GROUPROTATION> Rotating group CH2CH32 by    -54.18307140363545     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.980765582566117     
Qu       1423 E=      -61.6490002666 steps=  234 RMS= 0.46000E-04 Markov E=    -64.23122060     t=      197.6
 GROUPROTATION> Rotating group COO by     53.51006906092206     
 GROUPROTATION> Rotating group AMIDE by     57.94151251667819     
Qu       1424 E=      -64.2312206178 steps=  237 RMS= 0.70356E-04 Markov E=    -64.23122060     t=      197.8
 GROUPROTATION> Rotating group AMIDE by     48.54757252529659     
 GROUPROTATION> Rotating group CH2CH31 by    -56.15571890331434     
Qu       1425 E=      -64.2312206924 steps=  252 RMS= 0.95010E-04 Markov E=    -64.23122062     t=      197.9
 GROUPROTATION> Rotating group COO by     20.13290629185724     
 GROUPROTATION> Rotating group NH2 by     151.4940930971116     
 GROUPROTATION> Rotating group AMIDE by     24.91587358751488     
 GROUPROTATION> Rotating group CH2CH31 by     19.23964945957402     
 GROUPROTATION> Rotating group CH2CH32 by     7.528644072851928     
Qu       1426 E=      -63.7701915012 steps=  221 RMS= 0.30975E-04 Markov E=    -64.23122069     t=      198.0
 GROUPROTATION> Rotating group COO by    -18.58238297465115     
 GROUPROTATION> Rotating group CH2CH31 by    -37.56589811311009     
Qu       1427 E=      -64.2312206951 steps=  229 RMS= 0.31219E-04 Markov E=    -64.23122069     t=      198.1
 GROUPROTATION> Rotating group COO by    -53.45899248782973     
 GROUPROTATION> Rotating group NH2 by    -121.1882053184181     
 GROUPROTATION> Rotating group AMIDE by   -0.1841936940898137     
 GROUPROTATION> Rotating group O2CH2CH3 by     117.3215555555409     
Qu       1428 E=      -60.6039558738 steps=  260 RMS= 0.88244E-04 Markov E=    -64.23122070     t=      198.3
 GROUPROTATION> Rotating group COO by     63.65393450435523     
 GROUPROTATION> Rotating group NH2 by     137.9766764475819     
 GROUPROTATION> Rotating group AMIDE by    -98.65696503246031     
 GROUPROTATION> Rotating group CH2CH32 by     120.2252306341693     
Qu       1429 E=      -60.6897923096 steps=  245 RMS= 0.53577E-04 Markov E=    -64.23122070     t=      198.4
 GROUPROTATION> Rotating group COO by     59.51291779468212     
 GROUPROTATION> Rotating group NH2 by    -170.9733286841541     
Qu       1430 E=      -63.0699749922 steps=  229 RMS= 0.94320E-04 Markov E=    -64.23122070     t=      198.6
 GROUPROTATION> Rotating group NH2 by     38.02288880439249     
Qu       1431 E=      -63.0699749709 steps=  203 RMS= 0.52217E-04 Markov E=    -63.06997499     t=      198.7
 GROUPROTATION> Rotating group COO by     82.27344966140021     
 GROUPROTATION> Rotating group NH2 by    -87.51025285532739     
 GROUPROTATION> Rotating group AMIDE by    -16.02316860010493     
 GROUPROTATION> Rotating group CH2CH31 by    -74.22877736394513     
Qu       1432 E=      -63.1044418454 steps=  240 RMS= 0.87458E-04 Markov E=    -63.06997497     t=      198.8
 GROUPROTATION> Rotating group NH2 by    -107.2520235228414     
 GROUPROTATION> Rotating group CH2CH31 by     92.38602979930570     
 GROUPROTATION> Rotating group O2CH2CH3 by    -141.5672383259985     
Qu       1433 E=      -61.6336619834 steps=  257 RMS= 0.92470E-04 Markov E=    -63.10444185     t=      198.9
 GROUPROTATION> Rotating group AMIDE by    -8.292114582615902     
 GROUPROTATION> Rotating group CH2CH31 by    -91.21192533055883     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.9396750078145     
Qu       1434 E=      -56.5929596981 steps=  229 RMS= 0.40235E-04 Markov E=    -61.63366198     t=      199.1
 GROUPROTATION> Rotating group COO by    -145.7463471751303     
 GROUPROTATION> Rotating group NH2 by     151.1835006210884     
 GROUPROTATION> Rotating group AMIDE by     65.16157923771654     
Qu       1435 E=      -61.3292775314 steps=  235 RMS= 0.38867E-04 Markov E=    -61.63366198     t=      199.2
 GROUPROTATION> Rotating group COO by    0.4577037792123039     
 GROUPROTATION> Rotating group NH2 by    -123.2005893593246     
 GROUPROTATION> Rotating group AMIDE by    -122.0288617372623     
 GROUPROTATION> Rotating group CH2CH31 by    -178.7179877783136     
 GROUPROTATION> Rotating group 2CH2CH3 by     111.2921190773439     
Qu       1436 E=      -55.8124884816 steps=  330 RMS= 0.67727E-04 Markov E=    -61.32927753     t=      199.4
 GROUPROTATION> Rotating group COO by    -100.3239663702119     
 GROUPROTATION> Rotating group AMIDE by     4.122137591233193     
 GROUPROTATION> Rotating group CH2CH32 by     13.93034414383244     
 GROUPROTATION> Rotating group O2CH2CH3 by     46.90773493612797     
Qu       1437 E=      -61.3292772301 steps=  275 RMS= 0.49523E-04 Markov E=    -61.32927753     t=      199.6
 GROUPROTATION> Rotating group NH2 by    -89.61388345871988     
 GROUPROTATION> Rotating group O2CH2CH3 by    -31.28138452000075     
Qu       1438 E=      -61.6336620004 steps=  223 RMS= 0.66669E-04 Markov E=    -61.32927723     t=      199.7
 GROUPROTATION> Rotating group COO by    -82.53412624965586     
 GROUPROTATION> Rotating group NH2 by     2.232490537008047     
 GROUPROTATION> Rotating group CH2CH31 by     42.34567278601613     
 GROUPROTATION> Rotating group O2CH2CH3 by     140.9170055707077     
Qu       1439 E=      -64.2312206937 steps=  248 RMS= 0.87901E-04 Markov E=    -61.63366200     t=      199.8
 GROUPROTATION> Rotating group NH2 by     77.09802420950625     
 GROUPROTATION> Rotating group AMIDE by     82.15351505304358     
 GROUPROTATION> Rotating group CH2CH31 by    -119.9042418113245     
Qu       1440 E=      -63.1044416659 steps=  228 RMS= 0.83717E-04 Markov E=    -64.23122069     t=      199.9
 GROUPROTATION> Rotating group CH2CH32 by     79.37595139385995     
Qu       1441 E=      -61.9911837118 steps=  217 RMS= 0.72875E-04 Markov E=    -63.10444167     t=      200.1
 GROUPROTATION> Rotating group NH2 by    -30.63736215470573     
 GROUPROTATION> Rotating group AMIDE by    -108.3493327233889     
Qu       1442 E=      -60.7889971414 steps=  237 RMS= 0.33270E-04 Markov E=    -63.10444167     t=      200.2
 GROUPROTATION> Rotating group CH2CH31 by    -125.4599872407003     
 GROUPROTATION> Rotating group CH2CH32 by     105.7387764011955     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.16905196740298     
Qu       1443 E=      -63.0028008771 steps=  305 RMS= 0.84929E-04 Markov E=    -63.10444167     t=      200.4
 GROUPROTATION> Rotating group COO by     80.50512189139373     
 GROUPROTATION> Rotating group NH2 by    -94.75189529482120     
 GROUPROTATION> Rotating group AMIDE by    -8.363933560356731     
Qu       1444 E=      -63.4089884972 steps=  242 RMS= 0.86939E-04 Markov E=    -63.00280088     t=      200.5
 GROUPROTATION> Rotating group NH2 by     33.91261026323389     
 GROUPROTATION> Rotating group AMIDE by     179.6769775192788     
 GROUPROTATION> Rotating group O2CH2CH3 by    -119.3725178186924     
Qu       1445 E=      -56.9451763530 steps=  227 RMS= 0.82260E-04 Markov E=    -63.40898850     t=      200.6
 GROUPROTATION> Rotating group COO by     165.2508354450616     
 GROUPROTATION> Rotating group NH2 by     50.61390580886144     
Qu       1446 E=      -63.4089885759 steps=  210 RMS= 0.84102E-04 Markov E=    -63.40898850     t=      200.7
 GROUPROTATION> Rotating group COO by     179.0238097842812     
 GROUPROTATION> Rotating group AMIDE by    -156.2951466435132     
 GROUPROTATION> Rotating group CH2CH31 by     9.741671619420984     
 GROUPROTATION> Rotating group CH2CH32 by    -105.3561231998783     
 GROUPROTATION> Rotating group 2CH2CH3 by    -30.75093787601358     
 GROUPROTATION> Rotating group O2CH2CH3 by    -168.5677991686688     
Qu       1447 E=      -56.2132978655 steps=  210 RMS= 0.72694E-04 Markov E=    -63.40898858     t=      200.9
 GROUPROTATION> Rotating group COO by    -144.2491555617034     
 GROUPROTATION> Rotating group NH2 by     133.5969715881940     
 GROUPROTATION> Rotating group AMIDE by     100.4848280707631     
 GROUPROTATION> Rotating group 2CH2CH3 by    -97.71416001093093     
Qu       1448 E=      -60.0752331878 steps=  263 RMS= 0.69298E-04 Markov E=    -63.40898858     t=      201.0
 GROUPROTATION> Rotating group NH2 by     47.07168421603573     
 GROUPROTATION> Rotating group CH2CH31 by     13.73106995608047     
 GROUPROTATION> Rotating group O2CH2CH3 by     28.61259472619125     
Qu       1449 E=      -63.4089889154 steps=  226 RMS= 0.98268E-04 Markov E=    -63.40898858     t=      201.1
 GROUPROTATION> Rotating group COO by     142.4459270797332     
 GROUPROTATION> Rotating group NH2 by     71.05647279775513     
 GROUPROTATION> Rotating group CH2CH32 by    -154.8527634988796     
Qu       1450 E=      -62.3814035095 steps=  235 RMS= 0.74347E-04 Markov E=    -63.40898892     t=      201.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     138.6290603654209     
 GROUPROTATION> Rotating group CH2CH31 by     24.93807382464083     
 GROUPROTATION> Rotating group 2CH2CH3 by    -148.2194815608021     
 GROUPROTATION> Rotating group O2CH2CH3 by    -88.49924326088120     
Qu       1451 E=      -60.0865014259 steps=  259 RMS= 0.93949E-04 Markov E=    -62.38140351     t=      201.4
 GROUPROTATION> Rotating group CH2CH31 by    -75.43256226936195     
Qu       1452 E=      -60.6642528638 steps=  229 RMS= 0.40376E-04 Markov E=    -62.38140351     t=      201.5
 GROUPROTATION> Rotating group NH2 by    -30.91008083486066     
Qu       1453 E=      -62.3814033041 steps=  200 RMS= 0.86887E-04 Markov E=    -62.38140351     t=      201.6
 GROUPROTATION> Rotating group COO by    -123.1720072534379     
 GROUPROTATION> Rotating group NH2 by     79.32853894068698     
 GROUPROTATION> Rotating group O2CH2CH3 by     96.86163436377865     
Qu       1454 E=      -60.9863349566 steps=  268 RMS= 0.51365E-04 Markov E=    -62.38140330     t=      201.8
 GROUPROTATION> Rotating group COO by     153.6095371691540     
 GROUPROTATION> Rotating group NH2 by    -124.2124352084372     
Qu       1455 E=      -61.6797595995 steps=  212 RMS= 0.85827E-04 Markov E=    -60.98633496     t=      201.9
 GROUPROTATION> Rotating group AMIDE by     125.6954417532332     
 GROUPROTATION> Rotating group CH2CH32 by    -90.71104809354772     
 GROUPROTATION> Rotating group O2CH2CH3 by     12.72054550704182     
Qu       1456 E=      -57.4979480737 steps=  233 RMS= 0.30768E-04 Markov E=    -61.67975960     t=      202.0
 GROUPROTATION> Rotating group COO by     155.7220144825284     
 GROUPROTATION> Rotating group NH2 by    -4.485397436537806     
 GROUPROTATION> Rotating group CH2CH31 by     175.6228658577067     
 GROUPROTATION> Rotating group CH2CH32 by    -139.6501678097729     
 GROUPROTATION> Rotating group 2CH2CH3 by     39.83668104139822     
Qu       1457 E=      -61.8378467160 steps=  241 RMS= 0.64697E-04 Markov E=    -61.67975960     t=      202.2
 GROUPROTATION> Rotating group COO by     22.14326915842933     
 GROUPROTATION> Rotating group NH2 by     49.09294657750684     
 GROUPROTATION> Rotating group CH2CH32 by     106.0866838157995     
Qu       1458 E=      -62.7509765254 steps=  291 RMS= 0.66825E-04 Markov E=    -61.83784672     t=      202.4
 GROUPROTATION> Rotating group COO by    -122.1988240328897     
 GROUPROTATION> Rotating group 2CH2CH3 by    -66.57857486533850     
Qu       1459 E=      -62.7509760409 steps=  287 RMS= 0.57543E-04 Markov E=    -62.75097653     t=      202.5
 GROUPROTATION> Rotating group NH2 by    -154.9398712343074     
Qu       1460 E=      -63.2946139104 steps=  211 RMS= 0.66646E-04 Markov E=    -62.75097604     t=      202.6
 GROUPROTATION> Rotating group COO by    -22.24989638513147     
 GROUPROTATION> Rotating group NH2 by     148.8378247003790     
 GROUPROTATION> Rotating group AMIDE by     164.5862092963089     
 GROUPROTATION> Rotating group CH2CH31 by    -128.2296440625229     
 GROUPROTATION> Rotating group CH2CH32 by    -57.86330314607387     
 GROUPROTATION> Rotating group 2CH2CH3 by    -96.62424360228425     
 GROUPROTATION> Rotating group O2CH2CH3 by    -169.7728849854575     
Qu       1461 E=      -57.9601975111 steps=  262 RMS= 0.60843E-04 Markov E=    -63.29461391     t=      202.8
 GROUPROTATION> Rotating group COO by    -146.0938487639943     
 GROUPROTATION> Rotating group NH2 by     114.7471079691510     
 GROUPROTATION> Rotating group CH2CH31 by     9.104375410271199     
Qu       1462 E=      -62.7509764607 steps=  212 RMS= 0.54874E-04 Markov E=    -63.29461391     t=      202.9
 GROUPROTATION> Rotating group NH2 by    -131.3157682208528     
 GROUPROTATION> Rotating group AMIDE by     168.9962379447928     
 GROUPROTATION> Rotating group CH2CH31 by     99.57505068469226     
 GROUPROTATION> Rotating group CH2CH32 by    -138.6174314915063     
Qu       1463 E=      -59.0958303882 steps=  227 RMS= 0.48644E-04 Markov E=    -62.75097646     t=      203.0
 GROUPROTATION> Rotating group COO by    -130.9144439737357     
 GROUPROTATION> Rotating group AMIDE by    -165.9883729535486     
 GROUPROTATION> Rotating group CH2CH31 by    -49.99684908871706     
 GROUPROTATION> Rotating group CH2CH32 by    -125.5616382055159     
Qu       1464 E=      -57.4979480806 steps=  232 RMS= 0.92855E-04 Markov E=    -62.75097646     t=      203.2
 GROUPROTATION> Rotating group COO by    -58.57234375783814     
 GROUPROTATION> Rotating group AMIDE by     35.36031178063331     
 GROUPROTATION> Rotating group 2CH2CH3 by     79.53606168002133     
Qu       1465 E=      -62.7509765204 steps=  309 RMS= 0.98384E-04 Markov E=    -62.75097646     t=      203.3
 GROUPROTATION> Rotating group NH2 by    -37.40592963278314     
 GROUPROTATION> Rotating group CH2CH32 by    -77.80466992887722     
Qu       1466 E=      -62.1701820952 steps=  232 RMS= 0.84743E-04 Markov E=    -62.75097652     t=      203.5
 GROUPROTATION> Rotating group COO by    -8.375837804633159     
 GROUPROTATION> Rotating group NH2 by    -102.4419910635976     
 GROUPROTATION> Rotating group AMIDE by     81.68188029592744     
 GROUPROTATION> Rotating group CH2CH32 by    -112.4421933045699     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.6866508209424     
Qu       1467 E=      -63.4083072046 steps=  308 RMS= 0.73861E-04 Markov E=    -62.17018210     t=      203.6
 GROUPROTATION> Rotating group NH2 by     23.66247386827911     
 GROUPROTATION> Rotating group CH2CH32 by    -76.00647605961821     
 GROUPROTATION> Rotating group O2CH2CH3 by     118.0640387143052     
Qu       1468 E=      -63.2946147243 steps=  291 RMS= 0.96782E-04 Markov E=    -63.40830720     t=      203.8
 GROUPROTATION> Rotating group NH2 by     163.5872974246367     
 GROUPROTATION> Rotating group AMIDE by     160.1566041263472     
 GROUPROTATION> Rotating group 2CH2CH3 by     144.0080812060386     
Qu       1469 E=      -58.9643438072 steps=  284 RMS= 0.44626E-04 Markov E=    -63.29461472     t=      204.0
 GROUPROTATION> Rotating group COO by     122.4706042723053     
 GROUPROTATION> Rotating group NH2 by     5.526329959617859     
 GROUPROTATION> Rotating group AMIDE by    -118.3205189184281     
 GROUPROTATION> Rotating group CH2CH31 by    -41.13609293124721     
Qu       1470 E=      -60.5236306584 steps=  222 RMS= 0.79521E-04 Markov E=    -63.29461472     t=      204.1
 GROUPROTATION> Rotating group COO by     116.4433629205261     
 GROUPROTATION> Rotating group CH2CH31 by     85.84438780244515     
 GROUPROTATION> Rotating group 2CH2CH3 by     170.5821064870008     
Qu       1471 E=      -61.5267322256 steps=  281 RMS= 0.62168E-04 Markov E=    -63.29461472     t=      204.3
 GROUPROTATION> Rotating group COO by    -31.00954473480177     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.3404890314709     
Qu       1472 E=      -62.6408162883 steps=  262 RMS= 0.46709E-04 Markov E=    -63.29461472     t=      204.4
 GROUPROTATION> Rotating group COO by     11.16635079855725     
 GROUPROTATION> Rotating group NH2 by     28.68595991150907     
 GROUPROTATION> Rotating group AMIDE by    -152.2505316501211     
Qu       1473 E=      -59.9411314165 steps=  214 RMS= 0.60855E-04 Markov E=    -62.64081629     t=      204.5
 GROUPROTATION> Rotating group NH2 by     79.30096185685944     
 GROUPROTATION> Rotating group AMIDE by    -152.2824266290796     
 GROUPROTATION> Rotating group CH2CH31 by     133.0955116702641     
 GROUPROTATION> Rotating group 2CH2CH3 by     120.5531412156067     
Qu       1474 E=      -57.2068992847 steps=  321 RMS= 0.69578E-04 Markov E=    -62.64081629     t=      204.7
 GROUPROTATION> Rotating group COO by     20.05353458695550     
 GROUPROTATION> Rotating group NH2 by     22.76514001752675     
 GROUPROTATION> Rotating group CH2CH32 by    -178.4021493231736     
Qu       1475 E=      -62.3200125233 steps=  246 RMS= 0.18575E-04 Markov E=    -62.64081629     t=      204.8
 GROUPROTATION> Rotating group NH2 by    -118.8491063002422     
 GROUPROTATION> Rotating group CH2CH31 by     50.21980942455208     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.01411361570716     
Qu       1476 E=      -61.3272466581 steps=  265 RMS= 0.46652E-04 Markov E=    -62.32001252     t=      205.0
 GROUPROTATION> Rotating group COO by    -142.0698178037380     
 GROUPROTATION> Rotating group NH2 by    -50.79956994395185     
 GROUPROTATION> Rotating group AMIDE by     66.65776811616098     
 GROUPROTATION> Rotating group CH2CH32 by     154.1899013435444     
Qu       1477 E=      -62.6408158042 steps=  261 RMS= 0.58450E-04 Markov E=    -62.32001252     t=      205.1
 GROUPROTATION> Rotating group CH2CH31 by     117.8079192780203     
 GROUPROTATION> Rotating group CH2CH32 by    -110.8605046322013     
 GROUPROTATION> Rotating group 2CH2CH3 by    -109.1349467217989     
Qu       1478 E=      -63.1438184223 steps=  318 RMS= 0.54636E-04 Markov E=    -62.64081580     t=      205.3
 GROUPROTATION> Rotating group COO by    -159.3967925146025     
 GROUPROTATION> Rotating group CH2CH32 by    -54.65261825936922     
 GROUPROTATION> Rotating group O2CH2CH3 by     46.67891737547674     
Qu       1479 E=      -63.1438189154 steps=  250 RMS= 0.27578E-04 Markov E=    -63.14381842     t=      205.5
 GROUPROTATION> Rotating group COO by    -91.86247452832676     
 GROUPROTATION> Rotating group AMIDE by     75.26719938615803     
 GROUPROTATION> Rotating group CH2CH31 by    -58.10381511423937     
 GROUPROTATION> Rotating group CH2CH32 by    -116.4694435165624     
 GROUPROTATION> Rotating group O2CH2CH3 by     172.4459795595828     
Qu       1480 E=      -61.6336624640 steps=  283 RMS= 0.52614E-04 Markov E=    -63.14381892     t=      205.6
 GROUPROTATION> Rotating group COO by    -10.45586932764953     
 GROUPROTATION> Rotating group NH2 by     9.941058849452169     
 GROUPROTATION> Rotating group CH2CH31 by     16.67975409453169     
Qu       1481 E=      -63.1438189155 steps=  211 RMS= 0.71005E-05 Markov E=    -63.14381892     t=      205.7
 GROUPROTATION> Rotating group CH2CH32 by    -91.99950156136818     
 GROUPROTATION> Rotating group 2CH2CH3 by     5.831389476487772     
Qu       1482 E=      -64.2312211463 steps=  227 RMS= 0.29940E-04 Markov E=    -63.14381892     t=      205.9
 GROUPROTATION> Rotating group AMIDE by     82.14930767566207     
 GROUPROTATION> Rotating group CH2CH32 by    -111.4995099473134     
Qu       1483 E=      -61.0995700385 steps=  264 RMS= 0.52256E-04 Markov E=    -64.23122115     t=      206.0
 GROUPROTATION> Rotating group NH2 by     101.6653768443035     
Qu       1484 E=      -60.6642532389 steps=  217 RMS= 0.27847E-04 Markov E=    -61.09957004     t=      206.1
 GROUPROTATION> Rotating group NH2 by     130.5793615806110     
 GROUPROTATION> Rotating group CH2CH31 by    -163.0836215278956     
 GROUPROTATION> Rotating group O2CH2CH3 by     163.8610263944138     
Qu       1485 E=      -58.8492082355 steps=  227 RMS= 0.80711E-04 Markov E=    -61.09957004     t=      206.3
 GROUPROTATION> Rotating group COO by     154.9356776214507     
 GROUPROTATION> Rotating group NH2 by     124.0884276432623     
 GROUPROTATION> Rotating group AMIDE by    -170.8958227599463     
 GROUPROTATION> Rotating group CH2CH32 by    -124.5230147749640     
 GROUPROTATION> Rotating group O2CH2CH3 by    -148.2838077921897     
Qu       1486 E=      -57.8084644271 steps=  281 RMS= 0.72409E-04 Markov E=    -61.09957004     t=      206.4
 GROUPROTATION> Rotating group AMIDE by     178.6557370791853     
Qu       1487 E=      -58.5091750189 steps=  211 RMS= 0.30854E-04 Markov E=    -61.09957004     t=      206.5
 GROUPROTATION> Rotating group COO by    -64.15126077151611     
 GROUPROTATION> Rotating group AMIDE by     57.19327560459213     
 GROUPROTATION> Rotating group CH2CH31 by     130.0064445519699     
Qu       1488 E=      -62.7610914327 steps=  270 RMS= 0.64624E-04 Markov E=    -61.09957004     t=      206.7
 GROUPROTATION> Rotating group NH2 by    -118.4513980322576     
 GROUPROTATION> Rotating group AMIDE by     54.44278131572646     
 GROUPROTATION> Rotating group CH2CH32 by    -24.29672267183083     
Qu       1489 E=      -61.6897095568 steps=  223 RMS= 0.66300E-04 Markov E=    -62.76109143     t=      206.8
 GROUPROTATION> Rotating group COO by     75.44482008999408     
 GROUPROTATION> Rotating group NH2 by     164.4031588254805     
 GROUPROTATION> Rotating group O2CH2CH3 by    -4.032145566923031     
Qu       1490 E=      -62.3814038261 steps=  238 RMS= 0.83830E-04 Markov E=    -62.76109143     t=      207.0
 GROUPROTATION> Rotating group COO by     174.2225031573475     
 GROUPROTATION> Rotating group NH2 by     13.34654772298823     
Qu       1491 E=      -62.3814030346 steps=  191 RMS= 0.82915E-04 Markov E=    -62.38140383     t=      207.1
 GROUPROTATION> Rotating group COO by    -124.4326637328052     
 GROUPROTATION> Rotating group CH2CH31 by    -15.13592520205300     
 GROUPROTATION> Rotating group O2CH2CH3 by     154.6534715191301     
Qu       1492 E=      -60.0865014415 steps=  226 RMS= 0.91628E-04 Markov E=    -62.38140303     t=      207.2
 GROUPROTATION> Rotating group COO by     122.3194450988264     
 GROUPROTATION> Rotating group AMIDE by     54.15127223745878     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.972932769358518     
 GROUPROTATION> Rotating group O2CH2CH3 by     20.04136055078543     
Qu       1493 E=      -60.0865011787 steps=  232 RMS= 0.94278E-04 Markov E=    -60.08650144     t=      207.3
 GROUPROTATION> Rotating group NH2 by    -170.8180445234816     
 GROUPROTATION> Rotating group O2CH2CH3 by    -118.1504123007762     
Qu       1494 E=      -62.7610907968 steps=  281 RMS= 0.96508E-04 Markov E=    -60.08650118     t=      207.5
 GROUPROTATION> Rotating group COO by    -67.95991177568338     
 GROUPROTATION> Rotating group AMIDE by    -84.63101109535607     
 GROUPROTATION> Rotating group CH2CH32 by    -175.6653478732136     
Qu       1495 E=      -58.1274022639 steps=  253 RMS= 0.82211E-04 Markov E=    -62.76109080     t=      207.6
 GROUPROTATION> Rotating group 2CH2CH3 by     170.4452995403774     
Qu       1496 E=      -58.8005737999 steps=  307 RMS= 0.74369E-04 Markov E=    -62.76109080     t=      207.8
 GROUPROTATION> Rotating group COO by     90.95699623069912     
 GROUPROTATION> Rotating group NH2 by    -63.74134767950839     
 GROUPROTATION> Rotating group AMIDE by    -86.27588364134488     
 GROUPROTATION> Rotating group CH2CH31 by    -131.9667526224667     
 GROUPROTATION> Rotating group CH2CH32 by    -101.1401089110472     
Qu       1497 E=      -60.5854699836 steps=  261 RMS= 0.45313E-04 Markov E=    -62.76109080     t=      207.9
 GROUPROTATION> Rotating group CH2CH32 by    -39.59860832995179     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.55743366801576     
Qu       1498 E=      -58.8005738003 steps=  241 RMS= 0.52793E-04 Markov E=    -62.76109080     t=      208.1
 GROUPROTATION> Rotating group COO by    -87.24667617854135     
 GROUPROTATION> Rotating group NH2 by    -74.99057156464872     
 GROUPROTATION> Rotating group AMIDE by     47.69370868196189     
 GROUPROTATION> Rotating group CH2CH32 by     111.4267768045182     
 GROUPROTATION> Rotating group O2CH2CH3 by     32.40583234609927     
Qu       1499 E=      -62.3109240000 steps=  234 RMS= 0.69826E-04 Markov E=    -62.76109080     t=      208.2
 GROUPROTATION> Rotating group COO by    -116.5452246634441     
 GROUPROTATION> Rotating group CH2CH32 by    -176.4978316545132     
Qu       1500 E=      -61.6897095574 steps=  242 RMS= 0.51692E-04 Markov E=    -62.31092400     t=      208.3
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     136.5481347058544     
 GROUPROTATION> Rotating group NH2 by     63.49932589601310     
 GROUPROTATION> Rotating group CH2CH31 by     87.56806476180374     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.3232490944076     
Qu       1501 E=      -59.0160305240 steps=  247 RMS= 0.66426E-04 Markov E=    -61.68970956     t=      208.5
 GROUPROTATION> Rotating group COO by     153.8501086033047     
 GROUPROTATION> Rotating group NH2 by     174.1036573592167     
 GROUPROTATION> Rotating group CH2CH31 by     31.32964641221804     
 GROUPROTATION> Rotating group CH2CH32 by     135.1812223681810     
Qu       1502 E=      -63.4089884969 steps=  256 RMS= 0.96822E-04 Markov E=    -61.68970956     t=      208.7
 GROUPROTATION> Rotating group CH2CH31 by     90.24682870010112     
 GROUPROTATION> Rotating group 2CH2CH3 by     68.07014364711729     
Qu       1503 E=      -63.4083067715 steps=  282 RMS= 0.51937E-04 Markov E=    -63.40898850     t=      208.8
 GROUPROTATION> Rotating group NH2 by     102.6250769902206     
 GROUPROTATION> Rotating group AMIDE by     72.41170849762625     
Qu       1504 E=      -63.1044420154 steps=  216 RMS= 0.81325E-04 Markov E=    -63.40830677     t=      208.9
 GROUPROTATION> Rotating group COO by     71.15702227872237     
 GROUPROTATION> Rotating group NH2 by     43.28675599252318     
 GROUPROTATION> Rotating group AMIDE by     174.7374322628816     
Qu       1505 E=      -60.7889971431 steps=  220 RMS= 0.19960E-04 Markov E=    -63.10444202     t=      209.1
 GROUPROTATION> Rotating group COO by    -121.5210839465504     
 GROUPROTATION> Rotating group NH2 by     88.47160732843967     
 GROUPROTATION> Rotating group AMIDE by    -11.16528673110812     
 GROUPROTATION> Rotating group CH2CH31 by     19.99902855201112     
 GROUPROTATION> Rotating group 2CH2CH3 by     25.24242296214704     
Qu       1506 E=      -62.4392340603 steps=  240 RMS= 0.29031E-04 Markov E=    -63.10444202     t=      209.2
 GROUPROTATION> Rotating group NH2 by     96.03854705940604     
 GROUPROTATION> Rotating group AMIDE by     74.56667059212639     
 GROUPROTATION> Rotating group CH2CH31 by     32.89418049366480     
Qu       1507 E=      -63.4083072051 steps=  267 RMS= 0.49635E-04 Markov E=    -62.43923406     t=      209.3
 GROUPROTATION> Rotating group NH2 by    -11.39375874082567     
 GROUPROTATION> Rotating group O2CH2CH3 by     136.2882076117093     
Qu       1508 E=      -62.3405990006 steps=  275 RMS= 0.90547E-04 Markov E=    -63.40830721     t=      209.5
 GROUPROTATION> Rotating group COO by    8.2264728653855812E-002
 GROUPROTATION> Rotating group O2CH2CH3 by    -40.08117014314092     
Qu       1509 E=      -63.4083072049 steps=  253 RMS= 0.60833E-04 Markov E=    -63.40830721     t=      209.6
 GROUPROTATION> Rotating group COO by    -72.32067808568608     
 GROUPROTATION> Rotating group NH2 by     108.7032902802045     
 GROUPROTATION> Rotating group CH2CH32 by    -93.12521941853176     
Qu       1510 E=      -62.3247273951 steps=  233 RMS= 0.69463E-04 Markov E=    -63.40830720     t=      209.8
 GROUPROTATION> Rotating group COO by    -49.10872859250158     
 GROUPROTATION> Rotating group NH2 by     168.6893761545433     
 GROUPROTATION> Rotating group CH2CH32 by     16.07607789607895     
 GROUPROTATION> Rotating group O2CH2CH3 by    -11.63635007147050     
Qu       1511 E=      -61.6564513920 steps=  214 RMS= 0.81560E-04 Markov E=    -62.32472740     t=      209.9
 GROUPROTATION> Rotating group COO by     161.8214938523999     
 GROUPROTATION> Rotating group NH2 by    -66.13531029165156     
 GROUPROTATION> Rotating group 2CH2CH3 by     79.90617492493060     
Qu       1512 E=      -62.7509759976 steps=  272 RMS= 0.90090E-04 Markov E=    -61.65645139     t=      210.0
 GROUPROTATION> Rotating group COO by    -133.4007956609606     
 GROUPROTATION> Rotating group O2CH2CH3 by    -86.50362507950690     
Qu       1513 E=      -62.3247273984 steps=  276 RMS= 0.65949E-04 Markov E=    -62.75097600     t=      210.2
 GROUPROTATION> Rotating group 2CH2CH3 by     91.97459981118685     
 GROUPROTATION> Rotating group O2CH2CH3 by    -38.61538220272485     
Qu       1514 E=      -62.3247273984 steps=  302 RMS= 0.53161E-04 Markov E=    -62.32472740     t=      210.4
 GROUPROTATION> Rotating group COO by    -173.2510871105548     
 GROUPROTATION> Rotating group NH2 by     60.29678977892046     
 GROUPROTATION> Rotating group AMIDE by     159.6480063099478     
 GROUPROTATION> Rotating group 2CH2CH3 by    -104.4529480007439     
 GROUPROTATION> Rotating group O2CH2CH3 by    -105.3349024006513     
Qu       1515 E=      -55.1543927795 steps=  226 RMS= 0.87057E-04 Markov E=    -62.32472740     t=      210.5
 GROUPROTATION> Rotating group COO by     39.29440893449857     
 GROUPROTATION> Rotating group NH2 by     36.31324368942148     
 GROUPROTATION> Rotating group 2CH2CH3 by    -139.1282744744302     
Qu       1516 E=      -58.1271260993 steps=  234 RMS= 0.83994E-04 Markov E=    -62.32472740     t=      210.6
 GROUPROTATION> Rotating group COO by     38.69320315207462     
 GROUPROTATION> Rotating group CH2CH32 by     101.1509848724374     
Qu       1517 E=      -63.1044423605 steps=  213 RMS= 0.97555E-04 Markov E=    -62.32472740     t=      210.7
 GROUPROTATION> Rotating group COO by     123.2670331560312     
 GROUPROTATION> Rotating group NH2 by    -162.5457034605979     
 GROUPROTATION> Rotating group AMIDE by    -105.7782373420572     
Qu       1518 E=      -60.6642803564 steps=  246 RMS= 0.52148E-04 Markov E=    -63.10444236     t=      210.9
 GROUPROTATION> Rotating group NH2 by     136.3115941896893     
Qu       1519 E=      -62.4392338723 steps=  198 RMS= 0.79152E-04 Markov E=    -63.10444236     t=      211.0
Qu       1520 E=      -63.1044423605 steps=    0 RMS= 0.97555E-04 Markov E=    -63.10444236     t=      211.0
 GROUPROTATION> Rotating group NH2 by     101.4039857151825     
 GROUPROTATION> Rotating group AMIDE by     107.5022324604660     
 GROUPROTATION> Rotating group CH2CH32 by    -78.96745933227092     
 GROUPROTATION> Rotating group O2CH2CH3 by     90.41411060133156     
Qu       1521 E=      -59.4759868939 steps=  265 RMS= 0.93433E-04 Markov E=    -63.10444236     t=      211.1
 GROUPROTATION> Rotating group NH2 by     139.8846375865125     
 GROUPROTATION> Rotating group AMIDE by     28.02819104420250     
 GROUPROTATION> Rotating group CH2CH31 by     44.39789561886568     
 GROUPROTATION> Rotating group CH2CH32 by     164.3144617922899     
 GROUPROTATION> Rotating group 2CH2CH3 by     62.01784173326853     
Qu       1522 E=      -61.5886227186 steps=  299 RMS= 0.59474E-04 Markov E=    -63.10444236     t=      211.3
 GROUPROTATION> Rotating group NH2 by    -32.60149414915662     
 GROUPROTATION> Rotating group AMIDE by     98.58968317275504     
 GROUPROTATION> Rotating group 2CH2CH3 by     28.21695324451576     
Qu       1523 E=      -60.7889975512 steps=  245 RMS= 0.71674E-04 Markov E=    -63.10444236     t=      211.5
 GROUPROTATION> Rotating group COO by    -44.79228300517119     
 GROUPROTATION> Rotating group NH2 by    -66.46440951444724     
Qu       1524 E=      -63.4083072041 steps=  247 RMS= 0.55760E-04 Markov E=    -63.10444236     t=      211.6
 GROUPROTATION> Rotating group COO by    -92.01269822196623     
 GROUPROTATION> Rotating group NH2 by     123.6127978613435     
 GROUPROTATION> Rotating group AMIDE by     125.6961132358001     
 GROUPROTATION> Rotating group CH2CH31 by    -167.9371613178754     
Qu       1525 E=      -60.8842943443 steps=  253 RMS= 0.99404E-04 Markov E=    -63.40830720     t=      211.7
 GROUPROTATION> Rotating group NH2 by    -112.4902893323062     
 GROUPROTATION> Rotating group CH2CH31 by    -142.8969481603882     
Qu       1526 E=      -62.3109246509 steps=  260 RMS= 0.65772E-04 Markov E=    -63.40830720     t=      211.9
 GROUPROTATION> Rotating group COO by    -31.33006092120154     
 GROUPROTATION> Rotating group AMIDE by    -169.0775047537242     
 GROUPROTATION> Rotating group CH2CH32 by    -132.7155955122688     
 GROUPROTATION> Rotating group 2CH2CH3 by    -169.2903354695059     
Qu       1527 E=      -55.5970986018 steps=  258 RMS= 0.38817E-04 Markov E=    -63.40830720     t=      212.0
 GROUPROTATION> Rotating group COO by     12.40443655329228     
 GROUPROTATION> Rotating group NH2 by     142.8597245587879     
 GROUPROTATION> Rotating group 2CH2CH3 by    -151.5483837108916     
Qu       1528 E=      -60.1873814917 steps=  239 RMS= 0.66401E-04 Markov E=    -63.40830720     t=      212.2
 GROUPROTATION> Rotating group CH2CH32 by     128.9541774038296     
Qu       1529 E=      -62.3200125222 steps=  229 RMS= 0.68722E-04 Markov E=    -63.40830720     t=      212.3
 GROUPROTATION> Rotating group COO by     55.27706934749932     
 GROUPROTATION> Rotating group NH2 by    -149.0932126451399     
 GROUPROTATION> Rotating group CH2CH31 by    -21.05382417479299     
Qu       1530 E=      -61.3272466581 steps=  252 RMS= 0.39020E-04 Markov E=    -62.32001252     t=      212.4
 GROUPROTATION> Rotating group NH2 by     80.41756800672091     
 GROUPROTATION> Rotating group CH2CH31 by     173.1526619906842     
 GROUPROTATION> Rotating group CH2CH32 by     6.405008277648880     
 GROUPROTATION> Rotating group O2CH2CH3 by    -42.91622033466133     
Qu       1531 E=      -62.7234703572 steps=  258 RMS= 0.74508E-04 Markov E=    -62.32001252     t=      212.6
 GROUPROTATION> Rotating group COO by     12.99451575653627     
 GROUPROTATION> Rotating group 2CH2CH3 by    -100.1406742170174     
Qu       1532 E=      -58.6633200563 steps=  233 RMS= 0.51871E-04 Markov E=    -62.72347036     t=      212.7
 GROUPROTATION> Rotating group COO by    -31.45850432651439     
 GROUPROTATION> Rotating group NH2 by    -178.2292780040549     
 GROUPROTATION> Rotating group CH2CH31 by    -32.18742263059356     
Qu       1533 E=      -63.1438189147 steps=  250 RMS= 0.49553E-04 Markov E=    -62.72347036     t=      212.8
 GROUPROTATION> Rotating group NH2 by    -137.3933655425574     
 GROUPROTATION> Rotating group AMIDE by    -116.6880775892139     
 GROUPROTATION> Rotating group CH2CH31 by     84.31952844456534     
 GROUPROTATION> Rotating group O2CH2CH3 by    -44.79192547088928     
Qu       1534 E=      -57.0240665194 steps=  277 RMS= 0.93086E-04 Markov E=    -63.14381891     t=      213.0
 GROUPROTATION> Rotating group COO by     17.87892428197165     
 GROUPROTATION> Rotating group NH2 by     122.3273712757409     
 GROUPROTATION> Rotating group CH2CH32 by     75.89829105913873     
 GROUPROTATION> Rotating group O2CH2CH3 by    -153.8719574877710     
Qu       1535 E=      -57.7779369166 steps=  253 RMS= 0.96063E-04 Markov E=    -63.14381891     t=      213.1
 GROUPROTATION> Rotating group COO by    -165.8446166959808     
 GROUPROTATION> Rotating group NH2 by    -170.6649656030859     
 GROUPROTATION> Rotating group CH2CH32 by    -11.94208866095354     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.903448604132155     
Qu       1536 E=      -62.0126166370 steps=  240 RMS= 0.72876E-04 Markov E=    -63.14381891     t=      213.3
 GROUPROTATION> Rotating group COO by     131.4737383819895     
 GROUPROTATION> Rotating group NH2 by    -126.3141668426767     
 GROUPROTATION> Rotating group 2CH2CH3 by     37.13692130386132     
Qu       1537 E=      -62.0126166375 steps=  249 RMS= 0.36132E-04 Markov E=    -63.14381891     t=      213.4
 GROUPROTATION> Rotating group NH2 by     120.0305277995160     
 GROUPROTATION> Rotating group CH2CH32 by    -61.65852575871433     
Qu       1538 E=      -63.7701918468 steps=  231 RMS= 0.57938E-04 Markov E=    -63.14381891     t=      213.5
 GROUPROTATION> Rotating group COO by    -33.36504912373432     
 GROUPROTATION> Rotating group NH2 by    -120.8462177759637     
 GROUPROTATION> Rotating group AMIDE by    -41.16442024968848     
 GROUPROTATION> Rotating group CH2CH32 by     8.000485125180639     
 GROUPROTATION> Rotating group 2CH2CH3 by     64.96950007470402     
Qu       1539 E=      -64.2312210120 steps=  273 RMS= 0.81276E-04 Markov E=    -63.77019185     t=      213.7
 GROUPROTATION> Rotating group NH2 by    -15.61770131537944     
 GROUPROTATION> Rotating group CH2CH31 by     129.0559295053883     
 GROUPROTATION> Rotating group O2CH2CH3 by     145.0044415294315     
Qu       1540 E=      -61.7018483742 steps=  294 RMS= 0.48648E-04 Markov E=    -64.23122101     t=      213.9
 GROUPROTATION> Rotating group COO by    -176.0790205554986     
 GROUPROTATION> Rotating group NH2 by    -74.22835645785791     
 GROUPROTATION> Rotating group CH2CH32 by    -149.7558700766296     
Qu       1541 E=      -59.9026266304 steps=  259 RMS= 0.45174E-04 Markov E=    -64.23122101     t=      214.0
 GROUPROTATION> Rotating group COO by     163.9681465521774     
 GROUPROTATION> Rotating group NH2 by     56.21424081884767     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.10093900404843     
Qu       1542 E=      -59.0529251044 steps=  240 RMS= 0.69395E-04 Markov E=    -64.23122101     t=      214.1
 GROUPROTATION> Rotating group COO by    -79.39874105379505     
 GROUPROTATION> Rotating group NH2 by    -66.14109197721078     
 GROUPROTATION> Rotating group AMIDE by     175.7529468599327     
 GROUPROTATION> Rotating group CH2CH32 by    -168.2437462333712     
 GROUPROTATION> Rotating group O2CH2CH3 by     10.06945313202760     
Qu       1543 E=      -57.4055112620 steps=  284 RMS= 0.62253E-04 Markov E=    -64.23122101     t=      214.3
 GROUPROTATION> Rotating group AMIDE by     133.8167939876793     
 GROUPROTATION> Rotating group 2CH2CH3 by    -3.359593855860870     
 GROUPROTATION> Rotating group O2CH2CH3 by    -178.1643116269760     
Qu       1544 E=      -57.6065854353 steps=  280 RMS= 0.54813E-04 Markov E=    -64.23122101     t=      214.5
 GROUPROTATION> Rotating group COO by     100.6363610610705     
 GROUPROTATION> Rotating group O2CH2CH3 by    -45.90383906342188     
Qu       1545 E=      -64.2312206942 steps=  270 RMS= 0.62336E-04 Markov E=    -64.23122101     t=      214.6
 GROUPROTATION> Rotating group COO by     139.9755895074497     
Qu       1546 E=      -64.2312201326 steps=  207 RMS= 0.91057E-04 Markov E=    -64.23122069     t=      214.7
 GROUPROTATION> Rotating group CH2CH32 by    -72.00488854276566     
Qu       1547 E=      -61.0995700392 steps=  221 RMS= 0.11629E-04 Markov E=    -64.23122013     t=      214.8
 GROUPROTATION> Rotating group NH2 by     118.6905230479563     
 GROUPROTATION> Rotating group AMIDE by    -55.57698543668128     
 GROUPROTATION> Rotating group O2CH2CH3 by     20.33516280593126     
Qu       1548 E=      -63.7701913402 steps=  238 RMS= 0.97590E-04 Markov E=    -64.23122013     t=      215.0
 GROUPROTATION> Rotating group COO by    -44.71535447631975     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.69774748154285     
Qu       1549 E=      -64.2312211462 steps=  228 RMS= 0.37420E-04 Markov E=    -64.23122013     t=      215.1
 GROUPROTATION> Rotating group COO by     164.0459338757175     
 GROUPROTATION> Rotating group NH2 by    -111.1044350504400     
 GROUPROTATION> Rotating group AMIDE by    -29.26390541692505     
 GROUPROTATION> Rotating group CH2CH32 by    -56.19248102047579     
 GROUPROTATION> Rotating group 2CH2CH3 by     43.95541192156345     
 GROUPROTATION> Rotating group O2CH2CH3 by     11.00160886955358     
Qu       1550 E=      -59.9513123335 steps=  280 RMS= 0.74879E-04 Markov E=    -64.23122115     t=      215.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     87.93877388414565     
 GROUPROTATION> Rotating group NH2 by    -25.47963228213900     
 GROUPROTATION> Rotating group 2CH2CH3 by     15.36695471397494     
Qu       1551 E=      -64.2312210775 steps=  241 RMS= 0.51371E-04 Markov E=    -64.23122115     t=      215.4
 GROUPROTATION> Rotating group NH2 by    -64.32462991541141     
 GROUPROTATION> Rotating group AMIDE by     85.08416344653679     
Qu       1552 E=      -63.0699757673 steps=  279 RMS= 0.57374E-04 Markov E=    -64.23122108     t=      215.6
 GROUPROTATION> Rotating group NH2 by     53.35131811460429     
 GROUPROTATION> Rotating group 2CH2CH3 by    -26.77000450633322     
 GROUPROTATION> Rotating group O2CH2CH3 by     76.19699805023178     
Qu       1553 E=      -64.2312211141 steps=  263 RMS= 0.99618E-04 Markov E=    -64.23122108     t=      215.7
 GROUPROTATION> Rotating group AMIDE by    -62.24101662809396     
 GROUPROTATION> Rotating group CH2CH32 by     121.0587662094701     
Qu       1554 E=      -63.1438189142 steps=  240 RMS= 0.62741E-04 Markov E=    -64.23122111     t=      215.8
 GROUPROTATION> Rotating group NH2 by    -71.64143124751405     
 GROUPROTATION> Rotating group AMIDE by    -30.28860936058297     
 GROUPROTATION> Rotating group CH2CH31 by     60.14810359703394     
Qu       1555 E=      -63.1438189153 steps=  268 RMS= 0.29867E-04 Markov E=    -63.14381891     t=      216.0
 GROUPROTATION> Rotating group COO by     156.8907723680504     
 GROUPROTATION> Rotating group NH2 by    -29.44731294478100     
 GROUPROTATION> Rotating group CH2CH32 by    -35.52615857061664     
Qu       1556 E=      -63.1438184225 steps=  224 RMS= 0.47824E-04 Markov E=    -63.14381892     t=      216.1
 GROUPROTATION> Rotating group COO by    -74.85664081341676     
 GROUPROTATION> Rotating group NH2 by     8.704832143047097     
 GROUPROTATION> Rotating group AMIDE by     160.2777555574516     
 GROUPROTATION> Rotating group CH2CH31 by     35.62307737735972     
 GROUPROTATION> Rotating group 2CH2CH3 by     85.55848023714584     
Qu       1557 E=      -59.0958297090 steps=  279 RMS= 0.39781E-04 Markov E=    -63.14381842     t=      216.3
 GROUPROTATION> Rotating group NH2 by    -1.109472661221194     
 GROUPROTATION> Rotating group AMIDE by    -76.59599397632728     
 GROUPROTATION> Rotating group CH2CH31 by    -56.93291673864165     
Qu       1558 E=      -60.5854694000 steps=  299 RMS= 0.44146E-04 Markov E=    -63.14381842     t=      216.4
 GROUPROTATION> Rotating group O2CH2CH3 by     108.9069051624569     
Qu       1559 E=      -59.0958297069 steps=  250 RMS= 0.93086E-04 Markov E=    -60.58546940     t=      216.6
 GROUPROTATION> Rotating group COO by     172.8485561514442     
 GROUPROTATION> Rotating group CH2CH32 by     30.79959486776330     
 GROUPROTATION> Rotating group O2CH2CH3 by    -142.5161867188634     
Qu       1560 E=      -56.1881069626 steps=  220 RMS= 0.52029E-04 Markov E=    -59.09582971     t=      216.7
 GROUPROTATION> Rotating group COO by     91.19530457389261     
 GROUPROTATION> Rotating group NH2 by     91.59528739501053     
 GROUPROTATION> Rotating group CH2CH32 by    -51.60117239589006     
Qu       1561 E=      -59.2154240648 steps=  269 RMS= 0.99627E-04 Markov E=    -59.09582971     t=      216.9
 GROUPROTATION> Rotating group COO by    -175.8970044376831     
 GROUPROTATION> Rotating group NH2 by    -166.6278852889914     
 GROUPROTATION> Rotating group AMIDE by     7.258512936643068     
 GROUPROTATION> Rotating group CH2CH32 by     20.17478640477693     
 GROUPROTATION> Rotating group 2CH2CH3 by    -26.38808389270971     
Qu       1562 E=      -59.0958303860 steps=  230 RMS= 0.94445E-04 Markov E=    -59.21542406     t=      217.0
 GROUPROTATION> Rotating group NH2 by     52.90330559068992     
Qu       1563 E=      -59.0958303851 steps=  218 RMS= 0.31359E-04 Markov E=    -59.09583039     t=      217.1
 GROUPROTATION> Rotating group COO by     12.72176375284693     
 GROUPROTATION> Rotating group NH2 by     48.60654190351195     
Qu       1564 E=      -59.0958303852 steps=  220 RMS= 0.96849E-04 Markov E=    -59.09583039     t=      217.2
 GROUPROTATION> Rotating group COO by     161.3818874805500     
 GROUPROTATION> Rotating group 2CH2CH3 by    -41.60109504276480     
Qu       1565 E=      -59.0958297079 steps=  229 RMS= 0.60955E-04 Markov E=    -59.09583039     t=      217.4
 GROUPROTATION> Rotating group COO by    -10.33196555174429     
 GROUPROTATION> Rotating group CH2CH31 by     114.6312343857052     
Qu       1566 E=      -57.5776478103 steps=  252 RMS= 0.19030E-04 Markov E=    -59.09582971     t=      217.5
 GROUPROTATION> Rotating group AMIDE by     69.69653995574839     
 GROUPROTATION> Rotating group CH2CH31 by    -152.6272649341314     
 GROUPROTATION> Rotating group CH2CH32 by     75.19773405543302     
 GROUPROTATION> Rotating group 2CH2CH3 by     171.7626458329959     
Qu       1567 E=      -55.5970977210 steps=  285 RMS= 0.72255E-04 Markov E=    -59.09582971     t=      217.7
 GROUPROTATION> Rotating group NH2 by     48.19777430972618     
 GROUPROTATION> Rotating group AMIDE by     124.1296542864880     
 GROUPROTATION> Rotating group CH2CH31 by     179.7938483504419     
Qu       1568 E=      -62.7253734799 steps=  256 RMS= 0.88286E-04 Markov E=    -59.09582971     t=      217.8
 GROUPROTATION> Rotating group COO by     117.3401619859709     
 GROUPROTATION> Rotating group NH2 by     118.0439700474731     
Qu       1569 E=      -62.1701820970 steps=  228 RMS= 0.65068E-04 Markov E=    -62.72537348     t=      217.9
 GROUPROTATION> Rotating group NH2 by    -2.315062448202208     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.6159877257988     
Qu       1570 E=      -60.6462245996 steps=  231 RMS= 0.36121E-04 Markov E=    -62.72537348     t=      218.1
 GROUPROTATION> Rotating group NH2 by    -158.5904629142433     
 GROUPROTATION> Rotating group AMIDE by    -123.6900975327189     
 GROUPROTATION> Rotating group CH2CH32 by     163.0079576692732     
Qu       1571 E=      -59.4759860897 steps=  223 RMS= 0.32233E-04 Markov E=    -62.72537348     t=      218.2
 GROUPROTATION> Rotating group COO by     88.80078335639269     
 GROUPROTATION> Rotating group AMIDE by     89.90931188193804     
Qu       1572 E=      -62.7253734815 steps=  273 RMS= 0.88517E-04 Markov E=    -62.72537348     t=      218.3
 GROUPROTATION> Rotating group COO by    -152.1655178787478     
 GROUPROTATION> Rotating group NH2 by    -93.69618500441817     
 GROUPROTATION> Rotating group AMIDE by    -91.63351345608667     
Qu       1573 E=      -59.0107266762 steps=  251 RMS= 0.91550E-04 Markov E=    -62.72537348     t=      218.5
 GROUPROTATION> Rotating group AMIDE by    -13.42859339825641     
 GROUPROTATION> Rotating group CH2CH31 by     24.04664482824518     
 GROUPROTATION> Rotating group O2CH2CH3 by    -85.48546624669486     
Qu       1574 E=      -62.3200120192 steps=  265 RMS= 0.54016E-04 Markov E=    -62.72537348     t=      218.6
 GROUPROTATION> Rotating group COO by     68.12100367821900     
 GROUPROTATION> Rotating group NH2 by     33.31767363197572     
 GROUPROTATION> Rotating group AMIDE by    -41.33791641866662     
Qu       1575 E=      -62.3200119544 steps=  227 RMS= 0.71546E-04 Markov E=    -62.32001202     t=      218.8
 GROUPROTATION> Rotating group COO by     26.81996909985952     
 GROUPROTATION> Rotating group NH2 by     52.31772412756388     
 GROUPROTATION> Rotating group AMIDE by     151.4238759040843     
 GROUPROTATION> Rotating group CH2CH31 by    -51.94715434262351     
 GROUPROTATION> Rotating group O2CH2CH3 by    -152.5564875961630     
Qu       1576 E=      -55.7139751610 steps=  243 RMS= 0.50039E-04 Markov E=    -62.32001195     t=      218.9
 GROUPROTATION> Rotating group COO by     49.70069345018617     
 GROUPROTATION> Rotating group NH2 by     79.71366580642534     
 GROUPROTATION> Rotating group CH2CH31 by    -1.069008590140887     
Qu       1577 E=      -61.9911839203 steps=  223 RMS= 0.72009E-04 Markov E=    -62.32001195     t=      219.0
 GROUPROTATION> Rotating group NH2 by     57.33782960420199     
 GROUPROTATION> Rotating group 2CH2CH3 by    -134.1636113695305     
Qu       1578 E=      -60.2679421696 steps=  254 RMS= 0.44213E-04 Markov E=    -61.99118392     t=      219.2
 GROUPROTATION> Rotating group COO by    -147.5807580845956     
 GROUPROTATION> Rotating group CH2CH31 by    -83.28418915714472     
 GROUPROTATION> Rotating group 2CH2CH3 by    -170.0788896156541     
 GROUPROTATION> Rotating group O2CH2CH3 by     13.54120259377702     
Qu       1579 E=      -59.8553310572 steps=  274 RMS= 0.61146E-04 Markov E=    -60.26794217     t=      219.3
 GROUPROTATION> Rotating group COO by    -22.90107923297937     
 GROUPROTATION> Rotating group NH2 by     54.72227025419692     
 GROUPROTATION> Rotating group CH2CH32 by    -144.2662068472754     
Qu       1580 E=      -61.2107973571 steps=  226 RMS= 0.49077E-04 Markov E=    -59.85533106     t=      219.4
 GROUPROTATION> Rotating group COO by    -131.0525191486083     
 GROUPROTATION> Rotating group NH2 by    -5.662969509354501     
 GROUPROTATION> Rotating group AMIDE by     69.95733280809308     
 GROUPROTATION> Rotating group CH2CH32 by     150.4852781048951     
 GROUPROTATION> Rotating group O2CH2CH3 by     113.7053272786965     
Qu       1581 E=      -56.0916994445 steps=  263 RMS= 0.66059E-04 Markov E=    -61.21079736     t=      219.6
 GROUPROTATION> Rotating group COO by     100.1737750632411     
 GROUPROTATION> Rotating group NH2 by     154.8616087837364     
 GROUPROTATION> Rotating group O2CH2CH3 by    -90.63775324796099     
Qu       1582 E=      -62.3109241344 steps=  266 RMS= 0.57276E-04 Markov E=    -61.21079736     t=      219.7
 GROUPROTATION> Rotating group NH2 by     99.23383000370406     
 GROUPROTATION> Rotating group CH2CH31 by     63.10968578067929     
Qu       1583 E=      -63.4083067717 steps=  265 RMS= 0.37537E-04 Markov E=    -62.31092413     t=      219.9
 GROUPROTATION> Rotating group COO by    -162.2276357413332     
 GROUPROTATION> Rotating group NH2 by     15.19714552575900     
 GROUPROTATION> Rotating group AMIDE by     150.0192193355267     
 GROUPROTATION> Rotating group CH2CH32 by    -158.9107265732361     
 GROUPROTATION> Rotating group O2CH2CH3 by     100.0386364417259     
Qu       1584 E=      -60.5236314842 steps=  248 RMS= 0.92910E-04 Markov E=    -63.40830677     t=      220.0
 GROUPROTATION> Rotating group COO by     87.27578237606423     
 GROUPROTATION> Rotating group NH2 by     56.87329137802232     
 GROUPROTATION> Rotating group CH2CH32 by    -13.42311015543526     
Qu       1585 E=      -63.4083067590 steps=  234 RMS= 0.29159E-04 Markov E=    -63.40830677     t=      220.2
 GROUPROTATION> Rotating group COO by    -14.43780621412467     
 GROUPROTATION> Rotating group AMIDE by     93.57006824188031     
 GROUPROTATION> Rotating group 2CH2CH3 by     97.15368744978991     
Qu       1586 E=      -62.3405983429 steps=  279 RMS= 0.65784E-04 Markov E=    -63.40830676     t=      220.3
 GROUPROTATION> Rotating group COO by    -116.5288627743849     
 GROUPROTATION> Rotating group NH2 by     39.65377591332125     
 GROUPROTATION> Rotating group AMIDE by    -17.49454814119323     
Qu       1587 E=      -62.3405990005 steps=  212 RMS= 0.68195E-04 Markov E=    -62.34059834     t=      220.4
 GROUPROTATION> Rotating group COO by     167.4220768351749     
 GROUPROTATION> Rotating group NH2 by    -69.26896172102322     
 GROUPROTATION> Rotating group 2CH2CH3 by     148.0009191560789     
 GROUPROTATION> Rotating group O2CH2CH3 by    -20.73403012849516     
Qu       1588 E=      -59.7081814444 steps=  226 RMS= 0.91985E-04 Markov E=    -62.34059900     t=      220.6
 GROUPROTATION> Rotating group COO by     65.89002243564398     
 GROUPROTATION> Rotating group AMIDE by     154.0814829216017     
 GROUPROTATION> Rotating group CH2CH31 by     28.60835130589914     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.7470530714633     
Qu       1589 E=      -60.6642809332 steps=  235 RMS= 0.62873E-04 Markov E=    -62.34059900     t=      220.7
 GROUPROTATION> Rotating group COO by     179.0210382904924     
 GROUPROTATION> Rotating group AMIDE by    -80.63588684514352     
 GROUPROTATION> Rotating group CH2CH31 by     60.97396575207831     
Qu       1590 E=      -60.0154287625 steps=  260 RMS= 0.65226E-04 Markov E=    -62.34059900     t=      220.8
 GROUPROTATION> Rotating group NH2 by     153.4023309225587     
 GROUPROTATION> Rotating group AMIDE by     156.7095958944900     
Qu       1591 E=      -60.1790012597 steps=  230 RMS= 0.14497E-04 Markov E=    -62.34059900     t=      221.0
 GROUPROTATION> Rotating group COO by     105.8432289738443     
 GROUPROTATION> Rotating group NH2 by     3.505929730287978     
 GROUPROTATION> Rotating group 2CH2CH3 by    -33.27744564192260     
Qu       1592 E=      -62.3405983418 steps=  238 RMS= 0.89354E-04 Markov E=    -62.34059900     t=      221.1
 GROUPROTATION> Rotating group COO by    -17.47074138112064     
 GROUPROTATION> Rotating group CH2CH31 by    -141.0441684619283     
 GROUPROTATION> Rotating group O2CH2CH3 by     139.7353357295517     
Qu       1593 E=      -60.1861790532 steps=  256 RMS= 0.50606E-04 Markov E=    -62.34059834     t=      221.2
 GROUPROTATION> Rotating group NH2 by    -33.38907169949444     
 GROUPROTATION> Rotating group AMIDE by     173.7431524062476     
Qu       1594 E=      -56.9451763535 steps=  230 RMS= 0.62679E-04 Markov E=    -60.18617905     t=      221.4
 GROUPROTATION> Rotating group COO by    -15.46151357695953     
 GROUPROTATION> Rotating group NH2 by    -128.4223242008681     
 GROUPROTATION> Rotating group CH2CH31 by    -141.9613225456135     
 GROUPROTATION> Rotating group CH2CH32 by    -26.88121818780655     
Qu       1595 E=      -60.5499826739 steps=  251 RMS= 0.89075E-04 Markov E=    -60.18617905     t=      221.5
 GROUPROTATION> Rotating group COO by    -16.38386377882832     
 GROUPROTATION> Rotating group NH2 by     122.9610543620864     
 GROUPROTATION> Rotating group CH2CH31 by     111.4958659156515     
 GROUPROTATION> Rotating group CH2CH32 by     95.77157901733536     
Qu       1596 E=      -58.3623479182 steps=  218 RMS= 0.98129E-04 Markov E=    -60.54998267     t=      221.6
 GROUPROTATION> Rotating group COO by    -155.9626769036647     
 GROUPROTATION> Rotating group NH2 by     175.2565213293761     
Qu       1597 E=      -61.6336624643 steps=  231 RMS= 0.44275E-04 Markov E=    -60.54998267     t=      221.8
 GROUPROTATION> Rotating group COO by     53.30211876212668     
 GROUPROTATION> Rotating group NH2 by     159.5170740831562     
 GROUPROTATION> Rotating group CH2CH31 by    -155.9047732072566     
Qu       1598 E=      -59.9338345350 steps=  197 RMS= 0.79013E-04 Markov E=    -61.63366246     t=      221.9
 GROUPROTATION> Rotating group COO by     86.84846666218279     
 GROUPROTATION> Rotating group NH2 by     110.8734271905410     
 GROUPROTATION> Rotating group 2CH2CH3 by     19.25455457537194     
Qu       1599 E=      -61.3292775258 steps=  230 RMS= 0.44539E-04 Markov E=    -61.63366246     t=      222.0
 GROUPROTATION> Rotating group COO by    -23.28578205699943     
 GROUPROTATION> Rotating group CH2CH31 by     71.45794439772813     
 GROUPROTATION> Rotating group CH2CH32 by    -91.47755562566468     
Qu       1600 E=      -60.0865014430 steps=  255 RMS= 0.77289E-04 Markov E=    -61.32927753     t=      222.1
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     66.82215116063315     
 GROUPROTATION> Rotating group NH2 by     27.20894748716983     
 GROUPROTATION> Rotating group AMIDE by     25.82885188720820     
 GROUPROTATION> Rotating group CH2CH31 by     172.9103012253385     
Qu       1601 E=      -59.9338344418 steps=  204 RMS= 0.92162E-04 Markov E=    -61.32927753     t=      222.3
 GROUPROTATION> Rotating group COO by     1.105507072525613     
 GROUPROTATION> Rotating group O2CH2CH3 by    -57.54345474369313     
Qu       1602 E=      -61.2238430689 steps=  263 RMS= 0.76754E-04 Markov E=    -61.32927753     t=      222.4
 GROUPROTATION> Rotating group COO by     135.0714882430043     
 GROUPROTATION> Rotating group NH2 by    -30.90037769835759     
 GROUPROTATION> Rotating group CH2CH32 by    -126.6323805863225     
 GROUPROTATION> Rotating group 2CH2CH3 by     119.6647142715943     
Qu       1603 E=      -53.2245890804 steps=  245 RMS= 0.42597E-04 Markov E=    -61.22384307     t=      222.6
 GROUPROTATION> Rotating group COO by    -43.47170499357070     
 GROUPROTATION> Rotating group NH2 by     139.3227798454043     
 GROUPROTATION> Rotating group AMIDE by     133.9137295541113     
 GROUPROTATION> Rotating group CH2CH32 by     5.898680378523071     
Qu       1604 E=      -58.1222302674 steps=  245 RMS= 0.33068E-04 Markov E=    -61.22384307     t=      222.7
 GROUPROTATION> Rotating group COO by     65.25218145852411     
 GROUPROTATION> Rotating group NH2 by    -16.78099165474670     
 GROUPROTATION> Rotating group AMIDE by     139.1030071147806     
 GROUPROTATION> Rotating group CH2CH31 by     106.8184252352215     
Qu       1605 E=      -59.2004710983 steps=  247 RMS= 0.45636E-04 Markov E=    -61.22384307     t=      222.8
 GROUPROTATION> Rotating group COO by     119.6047757641563     
 GROUPROTATION> Rotating group CH2CH32 by     7.402335516606867     
Qu       1606 E=      -61.2238425646 steps=  209 RMS= 0.72099E-04 Markov E=    -61.22384307     t=      223.0
 GROUPROTATION> Rotating group COO by    -95.30003647476283     
 GROUPROTATION> Rotating group NH2 by    -106.9290624000703     
 GROUPROTATION> Rotating group CH2CH31 by    -143.8459532269598     
Qu       1607 E=      -62.3405988322 steps=  225 RMS= 0.84139E-04 Markov E=    -61.22384256     t=      223.1
 GROUPROTATION> Rotating group COO by    -65.19162641089089     
 GROUPROTATION> Rotating group CH2CH31 by    -97.44018720735704     
Qu       1608 E=      -61.7018481168 steps=  215 RMS= 0.85326E-04 Markov E=    -62.34059883     t=      223.2
 GROUPROTATION> Rotating group NH2 by     104.1584960417260     
 GROUPROTATION> Rotating group CH2CH31 by     18.85524255902505     
 GROUPROTATION> Rotating group CH2CH32 by    -16.48874074921295     
 GROUPROTATION> Rotating group 2CH2CH3 by     55.35339757138633     
Qu       1609 E=      -61.2107973568 steps=  270 RMS= 0.70606E-04 Markov E=    -61.70184812     t=      223.4
 GROUPROTATION> Rotating group NH2 by    -131.0599175282496     
 GROUPROTATION> Rotating group AMIDE by    -56.99801736037188     
 GROUPROTATION> Rotating group CH2CH32 by    -69.97003454787915     
Qu       1610 E=      -60.9863347757 steps=  245 RMS= 0.96102E-04 Markov E=    -61.70184812     t=      223.5
 GROUPROTATION> Rotating group COO by     118.0562899860945     
 GROUPROTATION> Rotating group AMIDE by     139.6699341546664     
 GROUPROTATION> Rotating group CH2CH31 by     24.35912137269696     
 GROUPROTATION> Rotating group CH2CH32 by     51.19539418780725     
Qu       1611 E=      -58.2477613332 steps=  247 RMS= 0.52145E-04 Markov E=    -60.98633478     t=      223.6
 GROUPROTATION> Rotating group CH2CH31 by    -32.08631043637646     
 GROUPROTATION> Rotating group CH2CH32 by     128.5606703177569     
Qu       1612 E=      -58.0576303090 steps=  216 RMS= 0.90609E-04 Markov E=    -58.24776133     t=      223.7
 GROUPROTATION> Rotating group COO by    -50.26734065765697     
 GROUPROTATION> Rotating group 2CH2CH3 by     68.09296039550196     
Qu       1613 E=      -56.5487636239 steps=  265 RMS= 0.58189E-04 Markov E=    -58.05763031     t=      223.9
 GROUPROTATION> Rotating group COO by     167.9820551832831     
 GROUPROTATION> Rotating group NH2 by     165.7701074878672     
 GROUPROTATION> Rotating group 2CH2CH3 by    -6.087782632071779     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.99938036767679     
Qu       1614 E=      -59.0709518262 steps=  274 RMS= 0.45366E-04 Markov E=    -58.05763031     t=      224.1
 GROUPROTATION> Rotating group COO by    -24.91430831802326     
 GROUPROTATION> Rotating group AMIDE by     154.5808247290352     
 GROUPROTATION> Rotating group CH2CH31 by     48.18159699590037     
 GROUPROTATION> Rotating group CH2CH32 by    -143.4051770173631     
 GROUPROTATION> Rotating group 2CH2CH3 by     73.85295271784665     
Qu       1615 E=      -61.7935430341 steps=  240 RMS= 0.76322E-04 Markov E=    -59.07095183     t=      224.2
 GROUPROTATION> Rotating group COO by     73.26191471337630     
 GROUPROTATION> Rotating group NH2 by     136.2178754153048     
 GROUPROTATION> Rotating group AMIDE by    -26.33885291339645     
 GROUPROTATION> Rotating group O2CH2CH3 by    -118.3846339674804     
Qu       1616 E=      -62.3814038716 steps=  339 RMS= 0.75487E-04 Markov E=    -61.79354303     t=      224.4
 GROUPROTATION> Rotating group NH2 by     37.69548416705623     
 GROUPROTATION> Rotating group AMIDE by     37.10847117855663     
 GROUPROTATION> Rotating group CH2CH32 by    -49.76390579702693     
 GROUPROTATION> Rotating group 2CH2CH3 by    -111.2320384046978     
Qu       1617 E=      -58.5508023414 steps=  214 RMS= 0.81344E-04 Markov E=    -62.38140387     t=      224.5
 GROUPROTATION> Rotating group COO by     159.4374459498665     
 GROUPROTATION> Rotating group NH2 by     101.7394090000564     
 GROUPROTATION> Rotating group AMIDE by     3.269046498968149     
Qu       1618 E=      -61.6897087819 steps=  213 RMS= 0.49355E-04 Markov E=    -62.38140387     t=      224.6
 GROUPROTATION> Rotating group COO by    -137.9778031750924     
 GROUPROTATION> Rotating group NH2 by    -69.45628176126722     
 GROUPROTATION> Rotating group CH2CH32 by    -112.4936403874363     
Qu       1619 E=      -60.6082145154 steps=  249 RMS= 0.98241E-04 Markov E=    -61.68970878     t=      224.8
 GROUPROTATION> Rotating group AMIDE by     75.41982744724612     
 GROUPROTATION> Rotating group CH2CH31 by     27.20061785628115     
 GROUPROTATION> Rotating group O2CH2CH3 by    -123.4276858966617     
Qu       1620 E=      -58.7022193406 steps=  286 RMS= 0.63120E-04 Markov E=    -60.60821452     t=      224.9
 GROUPROTATION> Rotating group COO by     84.66886418986759     
 GROUPROTATION> Rotating group NH2 by    -78.28078195024858     
 GROUPROTATION> Rotating group AMIDE by     40.48859248664920     
Qu       1621 E=      -60.9836715340 steps=  265 RMS= 0.54701E-04 Markov E=    -60.60821452     t=      225.1
 GROUPROTATION> Rotating group COO by     125.3393224872181     
 GROUPROTATION> Rotating group NH2 by    -78.52365344558136     
 GROUPROTATION> Rotating group AMIDE by    -122.6400924221713     
 GROUPROTATION> Rotating group CH2CH31 by     141.6550317587118     
 GROUPROTATION> Rotating group O2CH2CH3 by    -102.0038050002105     
Qu       1622 E=      -56.4450297565 steps=  226 RMS= 0.87904E-04 Markov E=    -60.98367153     t=      225.2
 GROUPROTATION> Rotating group NH2 by    -45.60674206061022     
 GROUPROTATION> Rotating group AMIDE by    -142.8618595858807     
 GROUPROTATION> Rotating group O2CH2CH3 by     118.4619054338704     
Qu       1623 E=      -57.3767945000 steps=  279 RMS= 0.10524E-04 Markov E=    -60.98367153     t=      225.4
 GROUPROTATION> Rotating group COO by     127.8795517993943     
 GROUPROTATION> Rotating group NH2 by     177.2298870614561     
 GROUPROTATION> Rotating group AMIDE by    -98.21823266544384     
 GROUPROTATION> Rotating group CH2CH32 by    -80.06990054882073     
Qu       1624 E=      -60.8842942722 steps=  230 RMS= 0.77500E-04 Markov E=    -60.98367153     t=      225.5
 GROUPROTATION> Rotating group COO by     39.04329495059125     
 GROUPROTATION> Rotating group NH2 by     130.7744414081608     
 GROUPROTATION> Rotating group CH2CH32 by     31.88668078356966     
Qu       1625 E=      -59.6668952341 steps=  230 RMS= 0.40966E-04 Markov E=    -60.88429427     t=      225.6
 GROUPROTATION> Rotating group CH2CH32 by     164.9038814016448     
 GROUPROTATION> Rotating group O2CH2CH3 by     105.3604714135269     
Qu       1626 E=      -57.4979480805 steps=  278 RMS= 0.89423E-04 Markov E=    -60.88429427     t=      225.8
 GROUPROTATION> Rotating group NH2 by    -145.6580951483605     
 GROUPROTATION> Rotating group CH2CH31 by     10.22368157209739     
 GROUPROTATION> Rotating group CH2CH32 by     171.6529865920191     
Qu       1627 E=      -58.3905490941 steps=  242 RMS= 0.37859E-04 Markov E=    -60.88429427     t=      225.9
 GROUPROTATION> Rotating group COO by     16.61986610703641     
 GROUPROTATION> Rotating group NH2 by    -120.1985857323259     
 GROUPROTATION> Rotating group CH2CH32 by     16.78530869587012     
Qu       1628 E=      -57.2935057618 steps=  205 RMS= 0.73877E-04 Markov E=    -58.39054909     t=      226.0
 GROUPROTATION> Rotating group NH2 by     34.04249242425097     
 GROUPROTATION> Rotating group CH2CH32 by    -119.2723591148640     
 GROUPROTATION> Rotating group 2CH2CH3 by    -113.3917218029021     
Qu       1629 E=      -57.3308231486 steps=  221 RMS= 0.54148E-04 Markov E=    -57.29350576     t=      226.1
 GROUPROTATION> Rotating group COO by     125.7286934623505     
 GROUPROTATION> Rotating group CH2CH32 by    -74.14344849701932     
Qu       1630 E=      -57.3308241036 steps=  262 RMS= 0.82463E-04 Markov E=    -57.33082315     t=      226.3
 GROUPROTATION> Rotating group COO by     6.089745448168795     
 GROUPROTATION> Rotating group NH2 by     24.47707092812509     
 GROUPROTATION> Rotating group AMIDE by     97.07187088624444     
 GROUPROTATION> Rotating group 2CH2CH3 by     99.79022965134833     
 GROUPROTATION> Rotating group O2CH2CH3 by    -66.15480187745609     
Qu       1631 E=      -60.7921580890 steps=  264 RMS= 0.52560E-04 Markov E=    -57.33082410     t=      226.4
 GROUPROTATION> Rotating group NH2 by    -126.5823200689088     
 GROUPROTATION> Rotating group AMIDE by    -80.18170783793605     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.7089711614767     
Qu       1632 E=      -61.2107971967 steps=  260 RMS= 0.67248E-04 Markov E=    -60.79215809     t=      226.6
 GROUPROTATION> Rotating group COO by     76.93333589400370     
 GROUPROTATION> Rotating group CH2CH32 by     127.1589755710144     
Qu       1633 E=      -59.8553310201 steps=  229 RMS= 0.59387E-04 Markov E=    -61.21079720     t=      226.7
 GROUPROTATION> Rotating group NH2 by    -140.7617747232696     
 GROUPROTATION> Rotating group AMIDE by     100.3409091664518     
 GROUPROTATION> Rotating group CH2CH31 by    -15.06731436028501     
 GROUPROTATION> Rotating group CH2CH32 by    -43.89470063528510     
 GROUPROTATION> Rotating group O2CH2CH3 by     162.2080759464949     
Qu       1634 E=      -56.9451772679 steps=  260 RMS= 0.96538E-04 Markov E=    -61.21079720     t=      226.8
 GROUPROTATION> Rotating group COO by     123.7493259025808     
 GROUPROTATION> Rotating group NH2 by     179.6043423596379     
 GROUPROTATION> Rotating group AMIDE by     136.0635260964002     
 GROUPROTATION> Rotating group CH2CH32 by    -137.3218765876713     
Qu       1635 E=      -58.2477613328 steps=  254 RMS= 0.65321E-04 Markov E=    -61.21079720     t=      227.0
 GROUPROTATION> Rotating group COO by    -146.8754113413562     
 GROUPROTATION> Rotating group CH2CH31 by     46.36048203199483     
 GROUPROTATION> Rotating group O2CH2CH3 by    -122.8106187670287     
Qu       1636 E=      -63.0028008780 steps=  268 RMS= 0.71135E-04 Markov E=    -61.21079720     t=      227.1
 GROUPROTATION> Rotating group AMIDE by    -38.98225210330166     
 GROUPROTATION> Rotating group 2CH2CH3 by    -163.6323924872106     
 GROUPROTATION> Rotating group O2CH2CH3 by     91.13035193186394     
Qu       1637 E=      -60.0752331969 steps=  296 RMS= 0.68063E-04 Markov E=    -63.00280088     t=      227.3
 GROUPROTATION> Rotating group NH2 by     145.6128162464678     
 GROUPROTATION> Rotating group O2CH2CH3 by     155.6419982516147     
Qu       1638 E=      -59.9380268103 steps=  234 RMS= 0.34123E-04 Markov E=    -63.00280088     t=      227.4
 GROUPROTATION> Rotating group NH2 by     69.08591150078753     
 GROUPROTATION> Rotating group AMIDE by    -112.8757575163282     
 GROUPROTATION> Rotating group CH2CH32 by    -128.9666940600726     
 GROUPROTATION> Rotating group O2CH2CH3 by    -27.25733682409057     
Qu       1639 E=      -60.2314906660 steps=  285 RMS= 0.57698E-04 Markov E=    -63.00280088     t=      227.6
 GROUPROTATION> Rotating group NH2 by     24.32916355170281     
Qu       1640 E=      -63.0028001751 steps=  201 RMS= 0.99318E-04 Markov E=    -63.00280088     t=      227.7
 GROUPROTATION> Rotating group COO by     102.7380314876431     
 GROUPROTATION> Rotating group CH2CH31 by    -69.12323545893193     
 GROUPROTATION> Rotating group CH2CH32 by     56.14610767962070     
 GROUPROTATION> Rotating group 2CH2CH3 by    -67.31855993704721     
Qu       1641 E=      -62.7234702674 steps=  276 RMS= 0.83375E-04 Markov E=    -63.00280018     t=      227.9
 GROUPROTATION> Rotating group COO by     26.25757344834984     
 GROUPROTATION> Rotating group O2CH2CH3 by    -33.55239528058441     
Qu       1642 E=      -62.7234703575 steps=  255 RMS= 0.56363E-04 Markov E=    -62.72347027     t=      228.0
 GROUPROTATION> Rotating group COO by    -100.0483335311270     
Qu       1643 E=      -62.7234691431 steps=  220 RMS= 0.97211E-04 Markov E=    -62.72347036     t=      228.1
 GROUPROTATION> Rotating group NH2 by    -98.00017863990659     
 GROUPROTATION> Rotating group CH2CH31 by     70.58642136001751     
 GROUPROTATION> Rotating group CH2CH32 by     175.9804629234813     
Qu       1644 E=      -62.7610909559 steps=  259 RMS= 0.56111E-04 Markov E=    -62.72346914     t=      228.3
 GROUPROTATION> Rotating group COO by    -35.33964704105363     
 GROUPROTATION> Rotating group AMIDE by    -51.12256734152798     
 GROUPROTATION> Rotating group 2CH2CH3 by    -39.96303661436971     
Qu       1645 E=      -62.7610909507 steps=  268 RMS= 0.75910E-04 Markov E=    -62.76109096     t=      228.4
 GROUPROTATION> Rotating group COO by    -71.31969579251145     
 GROUPROTATION> Rotating group NH2 by     121.3925771885778     
Qu       1646 E=      -62.3814034259 steps=  233 RMS= 0.75010E-04 Markov E=    -62.76109095     t=      228.6
 GROUPROTATION> Rotating group NH2 by    -23.52320802921846     
 GROUPROTATION> Rotating group 2CH2CH3 by     143.4678433731993     
Qu       1647 E=      -61.3507799224 steps=  297 RMS= 0.71356E-04 Markov E=    -62.38140343     t=      228.7
 GROUPROTATION> Rotating group COO by     72.74803677608358     
 GROUPROTATION> Rotating group NH2 by     42.59575382823959     
 GROUPROTATION> Rotating group AMIDE by    -162.4827552469923     
Qu       1648 E=      -59.4020685631 steps=  282 RMS= 0.76907E-04 Markov E=    -61.35077992     t=      228.9
 GROUPROTATION> Rotating group AMIDE by     75.41686107299712     
Qu       1649 E=      -61.3507799236 steps=  266 RMS= 0.28841E-04 Markov E=    -61.35077992     t=      229.0
 GROUPROTATION> Rotating group COO by     59.57696278467091     
 GROUPROTATION> Rotating group CH2CH32 by    -131.8442497227816     
 GROUPROTATION> Rotating group 2CH2CH3 by     118.4398352545168     
 GROUPROTATION> Rotating group O2CH2CH3 by    -160.1292688017307     
Qu       1650 E=      -54.0737197105 steps=  253 RMS= 0.46876E-04 Markov E=    -61.35077992     t=      229.2
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -125.7503038710570     
 GROUPROTATION> Rotating group NH2 by    -111.8689927814950     
 GROUPROTATION> Rotating group CH2CH32 by    -29.49137957789527     
 GROUPROTATION> Rotating group O2CH2CH3 by     29.83178289450801     
Qu       1651 E=      -61.7935430340 steps=  235 RMS= 0.97498E-04 Markov E=    -61.35077992     t=      229.3
 GROUPROTATION> Rotating group COO by     50.95382497595354     
 GROUPROTATION> Rotating group NH2 by    -95.35857355112238     
 GROUPROTATION> Rotating group CH2CH31 by     43.82818963142224     
 GROUPROTATION> Rotating group CH2CH32 by     107.7550555546654     
Qu       1652 E=      -60.5925600100 steps=  298 RMS= 0.76399E-04 Markov E=    -61.79354303     t=      229.5
 GROUPROTATION> Rotating group NH2 by     48.61216368185867     
 GROUPROTATION> Rotating group AMIDE by    -16.59212287388177     
Qu       1653 E=      -61.7935428478 steps=  217 RMS= 0.56126E-04 Markov E=    -61.79354303     t=      229.6
 GROUPROTATION> Rotating group NH2 by    -81.86140322236005     
 GROUPROTATION> Rotating group CH2CH31 by     13.42376415833937     
 GROUPROTATION> Rotating group CH2CH32 by    -136.2702304736307     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.6505982366090     
Qu       1654 E=      -59.9298593847 steps=  327 RMS= 0.73553E-04 Markov E=    -61.79354285     t=      229.8
 GROUPROTATION> Rotating group NH2 by     109.6687087218264     
 GROUPROTATION> Rotating group AMIDE by    -156.9894720103242     
 GROUPROTATION> Rotating group CH2CH31 by    -171.4144569884171     
Qu       1655 E=      -60.5854699826 steps=  229 RMS= 0.81225E-04 Markov E=    -59.92985938     t=      229.9
 GROUPROTATION> Rotating group NH2 by     122.4356077878108     
 GROUPROTATION> Rotating group AMIDE by    -77.34700686619603     
Qu       1656 E=      -60.6897927602 steps=  250 RMS= 0.94908E-04 Markov E=    -60.58546998     t=      230.1
 GROUPROTATION> Rotating group CH2CH31 by    -43.41512596081075     
Qu       1657 E=      -60.6897927612 steps=  219 RMS= 0.90282E-04 Markov E=    -60.68979276     t=      230.2
 GROUPROTATION> Rotating group COO by    -137.9984093844804     
 GROUPROTATION> Rotating group NH2 by    -73.26735347047057     
 GROUPROTATION> Rotating group AMIDE by     36.98827957232684     
 GROUPROTATION> Rotating group CH2CH31 by    -87.68012709567158     
 GROUPROTATION> Rotating group CH2CH32 by     85.50464478297042     
Qu       1658 E=      -59.9411307988 steps=  245 RMS= 0.64230E-04 Markov E=    -60.68979276     t=      230.3
 GROUPROTATION> Rotating group COO by     12.65663662357004     
 GROUPROTATION> Rotating group AMIDE by     148.2742962084470     
 GROUPROTATION> Rotating group CH2CH31 by     174.6026916611640     
Qu       1659 E=      -61.0995695478 steps=  256 RMS= 0.72181E-04 Markov E=    -59.94113080     t=      230.5
 GROUPROTATION> Rotating group COO by     125.3788396880245     
 GROUPROTATION> Rotating group NH2 by     149.0376874861461     
 GROUPROTATION> Rotating group CH2CH31 by     160.3294822511246     
Qu       1660 E=      -62.3814038726 steps=  243 RMS= 0.52902E-04 Markov E=    -61.09956955     t=      230.6
 GROUPROTATION> Rotating group COO by     45.78808783392042     
 GROUPROTATION> Rotating group NH2 by     73.14949009968899     
 GROUPROTATION> Rotating group CH2CH31 by    -120.6031568022784     
 GROUPROTATION> Rotating group CH2CH32 by     21.06656778014066     
Qu       1661 E=      -59.9513129407 steps=  225 RMS= 0.77350E-04 Markov E=    -62.38140387     t=      230.7
 GROUPROTATION> Rotating group NH2 by    -131.3550504231019     
 GROUPROTATION> Rotating group AMIDE by    -142.5501292192990     
Qu       1662 E=      -60.1273216014 steps=  231 RMS= 0.87287E-04 Markov E=    -62.38140387     t=      230.8
 GROUPROTATION> Rotating group COO by    -3.287805084685589     
 GROUPROTATION> Rotating group NH2 by     155.4742422936790     
 GROUPROTATION> Rotating group AMIDE by    -119.3466036864409     
Qu       1663 E=      -59.0109428413 steps=  240 RMS= 0.35930E-04 Markov E=    -62.38140387     t=      231.0
 GROUPROTATION> Rotating group NH2 by    -117.7721874321487     
 GROUPROTATION> Rotating group CH2CH32 by    -25.22190865413050     
Qu       1664 E=      -62.7610914333 steps=  245 RMS= 0.50137E-04 Markov E=    -62.38140387     t=      231.1
Qu       1665 E=      -62.7610914333 steps=    0 RMS= 0.50137E-04 Markov E=    -62.76109143     t=      231.1
 GROUPROTATION> Rotating group COO by     5.472296643243286     
 GROUPROTATION> Rotating group NH2 by     122.1539201792692     
 GROUPROTATION> Rotating group AMIDE by     150.7876706882518     
 GROUPROTATION> Rotating group CH2CH31 by     73.68463079188599     
Qu       1666 E=      -58.9643438116 steps=  261 RMS= 0.62824E-04 Markov E=    -62.76109143     t=      231.3
 GROUPROTATION> Rotating group COO by     8.855173571538479     
 GROUPROTATION> Rotating group NH2 by    -18.48123433631686     
 GROUPROTATION> Rotating group AMIDE by    -77.49109784603766     
 GROUPROTATION> Rotating group CH2CH31 by     46.96535727953428     
 GROUPROTATION> Rotating group O2CH2CH3 by    -76.54849154340938     
Qu       1667 E=      -57.6131010859 steps=  288 RMS= 0.47433E-04 Markov E=    -62.76109143     t=      231.4
 GROUPROTATION> Rotating group NH2 by    -84.15575841840000     
 GROUPROTATION> Rotating group CH2CH31 by    -166.1051127711101     
 GROUPROTATION> Rotating group 2CH2CH3 by     59.35740316464320     
Qu       1668 E=      -59.9026273326 steps=  276 RMS= 0.84688E-04 Markov E=    -62.76109143     t=      231.6
 GROUPROTATION> Rotating group COO by     144.2146266361834     
Qu       1669 E=      -62.7610903517 steps=  203 RMS= 0.66333E-04 Markov E=    -62.76109143     t=      231.7
 GROUPROTATION> Rotating group COO by    -40.68685516684666     
 GROUPROTATION> Rotating group NH2 by     75.77217672384580     
 GROUPROTATION> Rotating group AMIDE by     89.48699299601680     
Qu       1670 E=      -62.3814033856 steps=  239 RMS= 0.76896E-04 Markov E=    -62.76109035     t=      231.8
 GROUPROTATION> Rotating group COO by     100.2848821360938     
 GROUPROTATION> Rotating group NH2 by    -93.20319154625398     
 GROUPROTATION> Rotating group AMIDE by    -152.4112531046401     
 GROUPROTATION> Rotating group CH2CH31 by     41.62248369699043     
 GROUPROTATION> Rotating group CH2CH32 by     86.05828376837182     
 GROUPROTATION> Rotating group 2CH2CH3 by     118.7383984515203     
 GROUPROTATION> Rotating group O2CH2CH3 by    -168.6984609221117     
Qu       1671 E=      -56.9451769431 steps=  304 RMS= 0.96882E-04 Markov E=    -62.38140339     t=      232.0
 GROUPROTATION> Rotating group NH2 by    -93.03566716932080     
 GROUPROTATION> Rotating group CH2CH32 by    -148.4127231896140     
Qu       1672 E=      -60.7296728846 steps=  245 RMS= 0.65831E-04 Markov E=    -62.38140339     t=      232.1
 GROUPROTATION> Rotating group AMIDE by     167.4206797530140     
 GROUPROTATION> Rotating group CH2CH31 by    -91.22084207785096     
 GROUPROTATION> Rotating group CH2CH32 by    -81.75490161922906     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.1857132314956     
Qu       1673 E=      -56.6060601724 steps=  230 RMS= 0.74866E-04 Markov E=    -62.38140339     t=      232.3
 GROUPROTATION> Rotating group COO by     151.0933543623305     
 GROUPROTATION> Rotating group NH2 by     57.99114491363080     
 GROUPROTATION> Rotating group AMIDE by    -18.08260320025800     
 GROUPROTATION> Rotating group CH2CH32 by     77.92809562289190     
Qu       1674 E=      -63.0027999323 steps=  227 RMS= 0.98847E-04 Markov E=    -62.38140339     t=      232.4
 GROUPROTATION> Rotating group NH2 by     75.27996769642918     
Qu       1675 E=      -62.3109243069 steps=  210 RMS= 0.81789E-04 Markov E=    -63.00279993     t=      232.5
 GROUPROTATION> Rotating group COO by    -33.97547711433104     
Qu       1676 E=      -63.0028009628 steps=  209 RMS= 0.85499E-04 Markov E=    -63.00279993     t=      232.6
 GROUPROTATION> Rotating group NH2 by    -53.46138479129822     
 GROUPROTATION> Rotating group AMIDE by     157.8895014255237     
 GROUPROTATION> Rotating group CH2CH32 by     95.45227356390151     
Qu       1677 E=      -58.2378212342 steps=  216 RMS= 0.69195E-04 Markov E=    -63.00280096     t=      232.7
 GROUPROTATION> Rotating group COO by     26.20230241554875     
 GROUPROTATION> Rotating group CH2CH32 by    -110.3640853659977     
Qu       1678 E=      -62.3814038729 steps=  219 RMS= 0.70759E-04 Markov E=    -63.00280096     t=      232.9
 GROUPROTATION> Rotating group NH2 by     9.354136013329688     
 GROUPROTATION> Rotating group AMIDE by     56.12102791906357     
 GROUPROTATION> Rotating group CH2CH32 by     58.05423640566156     
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.72696032485335     
Qu       1679 E=      -62.3814038718 steps=  333 RMS= 0.85229E-04 Markov E=    -62.38140387     t=      233.1
 GROUPROTATION> Rotating group NH2 by     12.12446249111414     
 GROUPROTATION> Rotating group CH2CH31 by    -62.99663756616989     
Qu       1680 E=      -60.6642532439 steps=  241 RMS= 0.83848E-04 Markov E=    -62.38140387     t=      233.2
 GROUPROTATION> Rotating group COO by    -83.39863228955983     
 GROUPROTATION> Rotating group NH2 by    -46.18234362863689     
 GROUPROTATION> Rotating group CH2CH32 by     11.14642437298339     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.5851284795259     
Qu       1681 E=      -58.7295824879 steps=  246 RMS= 0.71956E-04 Markov E=    -60.66425324     t=      233.3
 GROUPROTATION> Rotating group NH2 by     62.68910966159334     
 GROUPROTATION> Rotating group AMIDE by     78.19153563226456     
 GROUPROTATION> Rotating group CH2CH31 by     120.1474468235826     
Qu       1682 E=      -60.3105367945 steps=  272 RMS= 0.46356E-04 Markov E=    -58.72958249     t=      233.5
 GROUPROTATION> Rotating group NH2 by    -57.01192096776176     
 GROUPROTATION> Rotating group AMIDE by    -107.0849825685056     
Qu       1683 E=      -57.6131010059 steps=  226 RMS= 0.44558E-04 Markov E=    -60.31053679     t=      233.6
 GROUPROTATION> Rotating group COO by     118.0719734915773     
 GROUPROTATION> Rotating group NH2 by    -134.3581144957680     
 GROUPROTATION> Rotating group CH2CH32 by    -131.1432443895709     
Qu       1684 E=      -59.5396243866 steps=  223 RMS= 0.94401E-04 Markov E=    -60.31053679     t=      233.7
 GROUPROTATION> Rotating group NH2 by    -49.65125935355217     
 GROUPROTATION> Rotating group CH2CH31 by    -82.89278035331441     
 GROUPROTATION> Rotating group CH2CH32 by     173.5326010167028     
Qu       1685 E=      -59.4190271281 steps=  217 RMS= 0.39838E-04 Markov E=    -59.53962439     t=      233.9
 GROUPROTATION> Rotating group COO by     3.055719232300507     
 GROUPROTATION> Rotating group AMIDE by    -4.082965599780537     
 GROUPROTATION> Rotating group CH2CH31 by     118.2673526554379     
 GROUPROTATION> Rotating group CH2CH32 by    -35.05164833498766     
Qu       1686 E=      -60.9983584140 steps=  219 RMS= 0.99698E-04 Markov E=    -59.53962439     t=      234.0
 GROUPROTATION> Rotating group COO by    -82.73302450952252     
 GROUPROTATION> Rotating group NH2 by    -104.4820117807467     
 GROUPROTATION> Rotating group AMIDE by    -40.41366349903484     
Qu       1687 E=      -59.6268667928 steps=  228 RMS= 0.89986E-04 Markov E=    -60.99835841     t=      234.1
 GROUPROTATION> Rotating group COO by    -90.45958312191352     
 GROUPROTATION> Rotating group AMIDE by    -77.59427958904499     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.12450754121146     
 GROUPROTATION> Rotating group O2CH2CH3 by    -19.43150198349633     
Qu       1688 E=      -56.4013943585 steps=  285 RMS= 0.95079E-04 Markov E=    -60.99835841     t=      234.3
 GROUPROTATION> Rotating group COO by     20.54638576802871     
 GROUPROTATION> Rotating group NH2 by    -41.44636739470552     
 GROUPROTATION> Rotating group CH2CH32 by    -46.14649273129960     
 GROUPROTATION> Rotating group 2CH2CH3 by     143.1629702140242     
 GROUPROTATION> Rotating group O2CH2CH3 by     110.1975154523190     
Qu       1689 E=      -60.6462245980 steps=  322 RMS= 0.87316E-04 Markov E=    -60.99835841     t=      234.5
 GROUPROTATION> Rotating group NH2 by    -45.93733113277143     
 GROUPROTATION> Rotating group CH2CH32 by    -133.7363804124990     
Qu       1690 E=      -60.8221952890 steps=  245 RMS= 0.84058E-04 Markov E=    -60.64622460     t=      234.6
 GROUPROTATION> Rotating group COO by     73.26343634467729     
 GROUPROTATION> Rotating group CH2CH31 by     142.4391632649890     
 GROUPROTATION> Rotating group 2CH2CH3 by     77.43725668115900     
Qu       1691 E=      -64.2312206488 steps=  248 RMS= 0.83535E-04 Markov E=    -60.82219529     t=      234.7
 GROUPROTATION> Rotating group NH2 by    -13.84195047361816     
 GROUPROTATION> Rotating group AMIDE by    -112.1820990619606     
 GROUPROTATION> Rotating group CH2CH32 by    -58.27003592691661     
Qu       1692 E=      -61.6490002672 steps=  241 RMS= 0.33327E-04 Markov E=    -64.23122065     t=      234.9
 GROUPROTATION> Rotating group COO by     132.9076587478079     
 GROUPROTATION> Rotating group NH2 by     76.67278412849623     
 GROUPROTATION> Rotating group AMIDE by    -14.65002724480716     
 GROUPROTATION> Rotating group CH2CH32 by    -50.06005328294483     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.127154074846547     
Qu       1693 E=      -63.7701918471 steps=  250 RMS= 0.58650E-04 Markov E=    -64.23122065     t=      235.0
 GROUPROTATION> Rotating group NH2 by    -166.3610942744827     
 GROUPROTATION> Rotating group CH2CH31 by     118.1681109721403     
 GROUPROTATION> Rotating group CH2CH32 by     151.2125755040486     
Qu       1694 E=      -60.9836715897 steps=  261 RMS= 0.68015E-04 Markov E=    -63.77019185     t=      235.2
 GROUPROTATION> Rotating group AMIDE by    -122.0211758446179     
 GROUPROTATION> Rotating group CH2CH31 by     38.86348549736040     
 GROUPROTATION> Rotating group O2CH2CH3 by     80.71923063360089     
Qu       1695 E=      -59.2814578139 steps=  254 RMS= 0.44826E-04 Markov E=    -63.77019185     t=      235.3
 GROUPROTATION> Rotating group NH2 by    -150.4177058694233     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.88847315157885     
Qu       1696 E=      -64.2312211405 steps=  240 RMS= 0.61790E-04 Markov E=    -63.77019185     t=      235.4
 GROUPROTATION> Rotating group COO by    -132.8981315473440     
 GROUPROTATION> Rotating group CH2CH31 by     55.35493299266302     
 GROUPROTATION> Rotating group CH2CH32 by     32.72455925880214     
Qu       1697 E=      -64.2312206932 steps=  236 RMS= 0.72644E-04 Markov E=    -64.23122114     t=      235.6
 GROUPROTATION> Rotating group NH2 by     73.72658516138452     
 GROUPROTATION> Rotating group AMIDE by     88.25548695710184     
 GROUPROTATION> Rotating group CH2CH31 by    -117.0614049571778     
 GROUPROTATION> Rotating group 2CH2CH3 by    -86.26824771075380     
Qu       1698 E=      -61.5163217369 steps=  293 RMS= 0.58786E-04 Markov E=    -64.23122069     t=      235.7
 GROUPROTATION> Rotating group COO by     19.93904795842428     
 GROUPROTATION> Rotating group NH2 by    -56.85548215218966     
 GROUPROTATION> Rotating group CH2CH31 by    -54.38923557090082     
 GROUPROTATION> Rotating group CH2CH32 by    -119.3119870482085     
Qu       1699 E=      -60.8623276997 steps=  229 RMS= 0.43428E-04 Markov E=    -64.23122069     t=      235.9
 GROUPROTATION> Rotating group AMIDE by     156.7954814871634     
 GROUPROTATION> Rotating group CH2CH32 by    -120.0257762052475     
Qu       1700 E=      -58.5091744307 steps=  240 RMS= 0.86493E-04 Markov E=    -64.23122069     t=      236.0
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -57.84868159228294     
 GROUPROTATION> Rotating group CH2CH31 by    -125.5966747878076     
 GROUPROTATION> Rotating group CH2CH32 by     91.33161214596495     
 GROUPROTATION> Rotating group 2CH2CH3 by     170.4455681687494     
Qu       1701 E=      -60.6462245993 steps=  326 RMS= 0.52341E-04 Markov E=    -64.23122069     t=      236.2
 GROUPROTATION> Rotating group COO by    -176.0839934189941     
 GROUPROTATION> Rotating group NH2 by     166.8763788176145     
 GROUPROTATION> Rotating group O2CH2CH3 by    -10.16511785817842     
Qu       1702 E=      -63.7701918482 steps=  230 RMS= 0.25948E-04 Markov E=    -64.23122069     t=      236.3
 GROUPROTATION> Rotating group COO by     86.28831021246978     
 GROUPROTATION> Rotating group NH2 by     177.5530460066636     
 GROUPROTATION> Rotating group AMIDE by    -97.98685593226270     
 GROUPROTATION> Rotating group O2CH2CH3 by     103.5297125786777     
Qu       1703 E=      -61.7301842681 steps=  281 RMS= 0.43034E-04 Markov E=    -63.77019185     t=      236.5
 GROUPROTATION> Rotating group NH2 by     23.01128714154565     
 GROUPROTATION> Rotating group CH2CH32 by    -45.54979522898343     
 GROUPROTATION> Rotating group 2CH2CH3 by    -50.04197311114400     
 GROUPROTATION> Rotating group O2CH2CH3 by     128.1922835528015     
Qu       1704 E=      -61.2238430308 steps=  311 RMS= 0.99650E-04 Markov E=    -63.77019185     t=      236.7
 GROUPROTATION> Rotating group COO by     43.88123419109126     
 GROUPROTATION> Rotating group NH2 by    -80.82617063264155     
 GROUPROTATION> Rotating group AMIDE by     94.37499848885720     
 GROUPROTATION> Rotating group CH2CH32 by     89.09896563232020     
Qu       1705 E=      -60.5854699838 steps=  253 RMS= 0.51255E-04 Markov E=    -63.77019185     t=      236.8
 GROUPROTATION> Rotating group COO by    -104.6171523589080     
 GROUPROTATION> Rotating group NH2 by     99.11557070240231     
 GROUPROTATION> Rotating group AMIDE by     3.534786581594869     
 GROUPROTATION> Rotating group CH2CH31 by    -152.4815867863799     
 GROUPROTATION> Rotating group CH2CH32 by    -87.23974354485391     
 GROUPROTATION> Rotating group 2CH2CH3 by    -154.2044509556356     
 GROUPROTATION> Rotating group O2CH2CH3 by    -168.4596284243407     
Qu       1706 E=      -55.1469387893 steps=  250 RMS= 0.95662E-04 Markov E=    -63.77019185     t=      237.0
 GROUPROTATION> Rotating group NH2 by    -175.1611157974731     
 GROUPROTATION> Rotating group AMIDE by     91.49304839382538     
Qu       1707 E=      -60.5535722411 steps=  257 RMS= 0.98356E-04 Markov E=    -63.77019185     t=      237.1
 GROUPROTATION> Rotating group COO by     9.897959549328483     
 GROUPROTATION> Rotating group NH2 by    -7.021031420734847     
 GROUPROTATION> Rotating group AMIDE by     113.6518307285375     
 GROUPROTATION> Rotating group 2CH2CH3 by     47.72295240448700     
Qu       1708 E=      -61.7474181071 steps=  259 RMS= 0.43174E-04 Markov E=    -63.77019185     t=      237.3
 GROUPROTATION> Rotating group COO by    -1.923142850970501     
 GROUPROTATION> Rotating group NH2 by     87.52971416859103     
 GROUPROTATION> Rotating group AMIDE by     140.2100996439245     
 GROUPROTATION> Rotating group CH2CH31 by    -130.6940241179340     
 GROUPROTATION> Rotating group CH2CH32 by     26.63957435544134     
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.06717503964609     
 GROUPROTATION> Rotating group O2CH2CH3 by    -1.257123472922768     
Qu       1709 E=      -60.7921580893 steps=  263 RMS= 0.44237E-04 Markov E=    -61.74741811     t=      237.4
 GROUPROTATION> Rotating group COO by     14.83756732557572     
 GROUPROTATION> Rotating group CH2CH32 by    -5.228911827684914     
Qu       1710 E=      -60.7921580891 steps=  228 RMS= 0.32836E-04 Markov E=    -60.79215809     t=      237.5
 GROUPROTATION> Rotating group NH2 by    -63.62080396669069     
 GROUPROTATION> Rotating group CH2CH32 by     75.96970829643175     
Qu       1711 E=      -60.5206920451 steps=  249 RMS= 0.75189E-04 Markov E=    -60.79215809     t=      237.7
 GROUPROTATION> Rotating group CH2CH31 by     114.5093288162875     
Qu       1712 E=      -62.7234703579 steps=  254 RMS= 0.35520E-04 Markov E=    -60.52069205     t=      237.8
 GROUPROTATION> Rotating group COO by     81.59572940583827     
 GROUPROTATION> Rotating group NH2 by     110.3584525209652     
 GROUPROTATION> Rotating group CH2CH31 by     5.302071782645470     
 GROUPROTATION> Rotating group 2CH2CH3 by     9.570383314053803     
Qu       1713 E=      -62.0126172479 steps=  234 RMS= 0.73269E-04 Markov E=    -62.72347036     t=      237.9
 GROUPROTATION> Rotating group COO by   -0.9450190536930591     
 GROUPROTATION> Rotating group CH2CH32 by    -14.93542447092615     
Qu       1714 E=      -62.7234699935 steps=  212 RMS= 0.92844E-04 Markov E=    -62.72347036     t=      238.1
 GROUPROTATION> Rotating group COO by    -101.1511936715096     
Qu       1715 E=      -62.7234692704 steps=  219 RMS= 0.96701E-04 Markov E=    -62.72346999     t=      238.2
 GROUPROTATION> Rotating group COO by     135.2172478042636     
 GROUPROTATION> Rotating group NH2 by     1.690117039127390     
 GROUPROTATION> Rotating group CH2CH32 by     107.2087465469226     
 GROUPROTATION> Rotating group 2CH2CH3 by     65.43721514049838     
 GROUPROTATION> Rotating group O2CH2CH3 by    -53.63606934807774     
Qu       1716 E=      -60.5567185209 steps=  324 RMS= 0.73859E-04 Markov E=    -62.72346927     t=      238.4
 GROUPROTATION> Rotating group AMIDE by    -155.6945318342466     
 GROUPROTATION> Rotating group CH2CH32 by    -166.0729354006376     
Qu       1717 E=      -61.7474176866 steps=  232 RMS= 0.67804E-04 Markov E=    -62.72346927     t=      238.5
 GROUPROTATION> Rotating group NH2 by     27.17578684863502     
Qu       1718 E=      -62.7234696069 steps=  204 RMS= 0.66712E-04 Markov E=    -62.72346927     t=      238.6
 GROUPROTATION> Rotating group COO by    -164.0645816056258     
 GROUPROTATION> Rotating group CH2CH31 by     162.1511323873017     
 GROUPROTATION> Rotating group CH2CH32 by    -152.4291771982698     
 GROUPROTATION> Rotating group O2CH2CH3 by    -176.3786364256572     
Qu       1719 E=      -59.9338345749 steps=  221 RMS= 0.43762E-04 Markov E=    -62.72346961     t=      238.7
 GROUPROTATION> Rotating group NH2 by     68.77044633037875     
 GROUPROTATION> Rotating group CH2CH32 by    -120.4925979985160     
Qu       1720 E=      -63.0699752201 steps=  248 RMS= 0.52201E-04 Markov E=    -62.72346961     t=      238.9
 GROUPROTATION> Rotating group COO by    -135.3476412174428     
 GROUPROTATION> Rotating group AMIDE by    -29.81307080587167     
 GROUPROTATION> Rotating group CH2CH32 by    -74.63222137479373     
Qu       1721 E=      -59.9513129203 steps=  241 RMS= 0.56215E-04 Markov E=    -63.06997522     t=      239.0
 GROUPROTATION> Rotating group COO by    -77.88121444261900     
 GROUPROTATION> Rotating group CH2CH32 by     138.6452906457704     
 GROUPROTATION> Rotating group O2CH2CH3 by     146.5687628342946     
Qu       1722 E=      -59.1111957709 steps=  250 RMS= 0.90556E-04 Markov E=    -63.06997522     t=      239.2
 GROUPROTATION> Rotating group NH2 by     1.648583735086513     
 GROUPROTATION> Rotating group AMIDE by     107.3943289108291     
 GROUPROTATION> Rotating group CH2CH31 by     131.8935510496415     
 GROUPROTATION> Rotating group CH2CH32 by    -56.75456897996405     
Qu       1723 E=      -62.3109241335 steps=  283 RMS= 0.80360E-04 Markov E=    -63.06997522     t=      239.3
 GROUPROTATION> Rotating group COO by     100.8267955847703     
 GROUPROTATION> Rotating group NH2 by     73.80045327150580     
 GROUPROTATION> Rotating group O2CH2CH3 by     38.13918589192982     
Qu       1724 E=      -63.4089888967 steps=  252 RMS= 0.59398E-04 Markov E=    -62.31092413     t=      239.5
 GROUPROTATION> Rotating group CH2CH32 by    -90.35407310176585     
 GROUPROTATION> Rotating group 2CH2CH3 by     47.73892838469236     
 GROUPROTATION> Rotating group O2CH2CH3 by     4.859753322709870     
Qu       1725 E=      -62.7610914327 steps=  278 RMS= 0.64001E-04 Markov E=    -63.40898890     t=      239.6
 GROUPROTATION> Rotating group COO by     26.78927030780290     
 GROUPROTATION> Rotating group CH2CH31 by     88.43522068639139     
Qu       1726 E=      -62.6408162871 steps=  252 RMS= 0.90375E-04 Markov E=    -62.76109143     t=      239.8
 GROUPROTATION> Rotating group COO by    -92.36013839256680     
 GROUPROTATION> Rotating group NH2 by     156.0356776562410     
Qu       1727 E=      -62.3247270128 steps=  233 RMS= 0.65295E-04 Markov E=    -62.64081629     t=      239.9
 GROUPROTATION> Rotating group COO by     69.15966386400288     
 GROUPROTATION> Rotating group NH2 by    -8.263579432973318     
 GROUPROTATION> Rotating group AMIDE by     24.41137194881576     
 GROUPROTATION> Rotating group CH2CH32 by    -49.48581299175812     
 GROUPROTATION> Rotating group 2CH2CH3 by     61.27501277788993     
 GROUPROTATION> Rotating group O2CH2CH3 by     43.36114816855268     
Qu       1728 E=      -62.7509760411 steps=  233 RMS= 0.48598E-04 Markov E=    -62.32472701     t=      240.0
 GROUPROTATION> Rotating group COO by     25.29167866065869     
 GROUPROTATION> Rotating group NH2 by    -165.7458123651222     
 GROUPROTATION> Rotating group AMIDE by    -8.499052750525252     
 GROUPROTATION> Rotating group CH2CH31 by    -169.5191929868714     
 GROUPROTATION> Rotating group CH2CH32 by     66.59655250460462     
 GROUPROTATION> Rotating group 2CH2CH3 by     89.82331658638896     
Qu       1729 E=      -58.8005737986 steps=  261 RMS= 0.78106E-04 Markov E=    -62.75097604     t=      240.2
 GROUPROTATION> Rotating group COO by    -133.8760613204728     
 GROUPROTATION> Rotating group NH2 by    -15.30242696631263     
 GROUPROTATION> Rotating group AMIDE by     139.9528244982105     
 GROUPROTATION> Rotating group 2CH2CH3 by     42.32103156223758     
Qu       1730 E=      -60.1273216002 steps=  290 RMS= 0.98888E-04 Markov E=    -58.80057380     t=      240.3
 GROUPROTATION> Rotating group NH2 by     38.41853079444924     
Qu       1731 E=      -60.1273205435 steps=  209 RMS= 0.96845E-04 Markov E=    -60.12732160     t=      240.4
Qu       1732 E=      -60.1273205435 steps=    0 RMS= 0.96845E-04 Markov E=    -60.12732054     t=      240.4
 GROUPROTATION> Rotating group COO by     171.8368290701358     
 GROUPROTATION> Rotating group CH2CH31 by    -47.30653787007696     
 GROUPROTATION> Rotating group CH2CH32 by     54.59919885405807     
 GROUPROTATION> Rotating group O2CH2CH3 by    -147.5517224479921     
Qu       1733 E=      -57.6130998018 steps=  237 RMS= 0.93814E-04 Markov E=    -60.12732054     t=      240.6
 GROUPROTATION> Rotating group NH2 by     177.5070034046018     
 GROUPROTATION> Rotating group CH2CH31 by    -1.492034588583140     
 GROUPROTATION> Rotating group CH2CH32 by     131.9672953915177     
Qu       1734 E=      -57.4303743915 steps=  235 RMS= 0.51103E-04 Markov E=    -57.61309980     t=      240.7
 GROUPROTATION> Rotating group NH2 by     161.8541344093681     
 GROUPROTATION> Rotating group AMIDE by     33.74401952491369     
 GROUPROTATION> Rotating group O2CH2CH3 by     176.5072514749347     
Qu       1735 E=      -59.6668952341 steps=  289 RMS= 0.29669E-04 Markov E=    -57.43037439     t=      240.9
 GROUPROTATION> Rotating group NH2 by    -37.90610690509914     
 GROUPROTATION> Rotating group AMIDE by     126.0211875137847     
 GROUPROTATION> Rotating group CH2CH31 by    -111.7862681041678     
 GROUPROTATION> Rotating group CH2CH32 by     140.8077385305675     
 GROUPROTATION> Rotating group 2CH2CH3 by    -86.74104750500815     
Qu       1736 E=      -62.0126166366 steps=  297 RMS= 0.81910E-04 Markov E=    -59.66689523     t=      241.0
 GROUPROTATION> Rotating group COO by     73.13487208087277     
 GROUPROTATION> Rotating group NH2 by    -148.7736728395145     
 GROUPROTATION> Rotating group CH2CH31 by    -178.3231519036337     
Qu       1737 E=      -60.6082141362 steps=  248 RMS= 0.49479E-04 Markov E=    -62.01261664     t=      241.2
 GROUPROTATION> Rotating group NH2 by     125.7784582258987     
 GROUPROTATION> Rotating group AMIDE by     9.390922617946886     
 GROUPROTATION> Rotating group CH2CH31 by    -36.91865483727605     
Qu       1738 E=      -59.9298587708 steps=  240 RMS= 0.65226E-04 Markov E=    -60.60821414     t=      241.3
 GROUPROTATION> Rotating group NH2 by    -168.2754434855987     
Qu       1739 E=      -60.6082136687 steps=  208 RMS= 0.84041E-04 Markov E=    -59.92985877     t=      241.4
 GROUPROTATION> Rotating group COO by     123.5940605892754     
 GROUPROTATION> Rotating group CH2CH32 by     82.68630121659798     
 GROUPROTATION> Rotating group 2CH2CH3 by     79.24242091197482     
Qu       1740 E=      -61.6797603102 steps=  319 RMS= 0.53320E-04 Markov E=    -60.60821367     t=      241.6
 GROUPROTATION> Rotating group COO by    -54.69264304058191     
 GROUPROTATION> Rotating group NH2 by     169.6306221888864     
 GROUPROTATION> Rotating group AMIDE by     56.58504217659329     
 GROUPROTATION> Rotating group O2CH2CH3 by     107.9626100167342     
Qu       1741 E=      -56.5944519368 steps=  269 RMS= 0.59895E-04 Markov E=    -61.67976031     t=      241.8
 GROUPROTATION> Rotating group COO by    -134.8786874017044     
 GROUPROTATION> Rotating group NH2 by     106.6239117299520     
 GROUPROTATION> Rotating group AMIDE by    -161.5716069336176     
 GROUPROTATION> Rotating group CH2CH31 by    -86.47493773154609     
 GROUPROTATION> Rotating group CH2CH32 by     116.0237210400843     
Qu       1742 E=      -58.1222294271 steps=  232 RMS= 0.54308E-04 Markov E=    -61.67976031     t=      241.9
 GROUPROTATION> Rotating group COO by     132.2368334179832     
 GROUPROTATION> Rotating group CH2CH32 by     21.40393608933393     
Qu       1743 E=      -61.6797598296 steps=  214 RMS= 0.39807E-04 Markov E=    -61.67976031     t=      242.0
 GROUPROTATION> Rotating group COO by    -21.84781550439877     
 GROUPROTATION> Rotating group NH2 by    -94.94738297085368     
 GROUPROTATION> Rotating group CH2CH32 by    -53.94379551962105     
 GROUPROTATION> Rotating group O2CH2CH3 by     107.9146632635732     
Qu       1744 E=      -61.1115353132 steps=  285 RMS= 0.81006E-04 Markov E=    -61.67975983     t=      242.2
 GROUPROTATION> Rotating group NH2 by    -51.65448718175008     
 GROUPROTATION> Rotating group O2CH2CH3 by     13.97802687919244     
Qu       1745 E=      -61.6797595742 steps=  219 RMS= 0.89971E-04 Markov E=    -61.67975983     t=      242.3
 GROUPROTATION> Rotating group COO by    -23.62817499907926     
 GROUPROTATION> Rotating group NH2 by     27.87438495112893     
Qu       1746 E=      -61.6797594508 steps=  205 RMS= 0.80280E-04 Markov E=    -61.67975957     t=      242.4
Qu       1747 E=      -61.6797594508 steps=    0 RMS= 0.80280E-04 Markov E=    -61.67975945     t=      242.4
 GROUPROTATION> Rotating group NH2 by    -25.57244563646459     
 GROUPROTATION> Rotating group CH2CH31 by     76.22491354438515     
 GROUPROTATION> Rotating group CH2CH32 by     155.1184687729412     
 GROUPROTATION> Rotating group 2CH2CH3 by     46.69837361966849     
 GROUPROTATION> Rotating group O2CH2CH3 by     83.01392502131857     
Qu       1748 E=      -57.5585161881 steps=  247 RMS= 0.81189E-04 Markov E=    -61.67975945     t=      242.5
 GROUPROTATION> Rotating group NH2 by    -175.3982794017572     
 GROUPROTATION> Rotating group CH2CH32 by    -109.3081323731996     
Qu       1749 E=      -59.4144964177 steps=  256 RMS= 0.55242E-04 Markov E=    -57.55851619     t=      242.7
 GROUPROTATION> Rotating group COO by     85.31929958837706     
 GROUPROTATION> Rotating group NH2 by    -73.26057342030893     
Qu       1750 E=      -58.1115425068 steps=  232 RMS= 0.63238E-04 Markov E=    -59.41449642     t=      242.8
Acceptance ratio for previous     50 steps=  0.6800  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -34.33379572678037     
 GROUPROTATION> Rotating group CH2CH32 by     52.40122673278867     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.59761224232265     
Qu       1751 E=      -61.1115354913 steps=  244 RMS= 0.42757E-04 Markov E=    -59.41449642     t=      243.0
 GROUPROTATION> Rotating group COO by     97.13037687785823     
 GROUPROTATION> Rotating group NH2 by     17.87138371859930     
 GROUPROTATION> Rotating group CH2CH31 by     140.5231785161419     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.969468886052312     
Qu       1752 E=      -62.0090451468 steps=  221 RMS= 0.62858E-04 Markov E=    -61.11153549     t=      243.1
 GROUPROTATION> Rotating group NH2 by     162.9507965685360     
 GROUPROTATION> Rotating group AMIDE by    -120.6244938011112     
Qu       1753 E=      -58.7514453714 steps=  212 RMS= 0.25468E-04 Markov E=    -62.00904515     t=      243.2
 GROUPROTATION> Rotating group COO by    -130.1927204854667     
 GROUPROTATION> Rotating group CH2CH31 by    -164.1207022000845     
 GROUPROTATION> Rotating group O2CH2CH3 by     113.7154544859151     
Qu       1754 E=      -62.7610909558 steps=  279 RMS= 0.52197E-04 Markov E=    -62.00904515     t=      243.4
 GROUPROTATION> Rotating group NH2 by     6.904813750610721     
 GROUPROTATION> Rotating group AMIDE by     17.55002589033015     
Qu       1755 E=      -62.7610909134 steps=  220 RMS= 0.60436E-04 Markov E=    -62.76109096     t=      243.5
 GROUPROTATION> Rotating group COO by    -164.8565520314154     
 GROUPROTATION> Rotating group 2CH2CH3 by    -3.219436829427256     
Qu       1756 E=      -62.7610913774 steps=  203 RMS= 0.63823E-04 Markov E=    -62.76109091     t=      243.6
 GROUPROTATION> Rotating group COO by     162.0122276290247     
 GROUPROTATION> Rotating group NH2 by    -116.9739896745130     
 GROUPROTATION> Rotating group AMIDE by    -85.78226300951907     
 GROUPROTATION> Rotating group O2CH2CH3 by    -29.33402276893067     
Qu       1757 E=      -59.0109421734 steps=  291 RMS= 0.33602E-04 Markov E=    -62.76109138     t=      243.8
 GROUPROTATION> Rotating group COO by    -17.59163286879582     
 GROUPROTATION> Rotating group NH2 by     37.55966853359553     
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.70188167773135     
Qu       1758 E=      -62.7610908700 steps=  213 RMS= 0.95934E-04 Markov E=    -62.76109138     t=      243.9
 GROUPROTATION> Rotating group COO by     119.2539586508294     
 GROUPROTATION> Rotating group NH2 by     95.50820274348047     
 GROUPROTATION> Rotating group CH2CH31 by     40.09421376421193     
Qu       1759 E=      -62.3814035103 steps=  244 RMS= 0.57635E-04 Markov E=    -62.76109087     t=      244.0
 GROUPROTATION> Rotating group CH2CH31 by    -26.61878684446740     
Qu       1760 E=      -62.3814035098 steps=  216 RMS= 0.52378E-04 Markov E=    -62.38140351     t=      244.1
 GROUPROTATION> Rotating group COO by    -144.4229704752637     
 GROUPROTATION> Rotating group CH2CH32 by     112.1218324056552     
Qu       1761 E=      -63.0028011967 steps=  227 RMS= 0.96756E-04 Markov E=    -62.38140351     t=      244.3
 GROUPROTATION> Rotating group NH2 by    -106.7770724275727     
Qu       1762 E=      -63.4089889126 steps=  234 RMS= 0.42220E-04 Markov E=    -63.00280120     t=      244.4
 GROUPROTATION> Rotating group CH2CH31 by    -144.5380409269042     
 GROUPROTATION> Rotating group 2CH2CH3 by    -21.87078214378473     
Qu       1763 E=      -64.2312211464 steps=  237 RMS= 0.38126E-04 Markov E=    -63.40898891     t=      244.5
 GROUPROTATION> Rotating group NH2 by    -163.6647502107865     
 GROUPROTATION> Rotating group CH2CH31 by     39.21822156060699     
Qu       1764 E=      -63.0699757664 steps=  233 RMS= 0.57867E-04 Markov E=    -64.23122115     t=      244.6
 GROUPROTATION> Rotating group COO by    -83.63618111356682     
 GROUPROTATION> Rotating group AMIDE by    -119.3521772844421     
 GROUPROTATION> Rotating group CH2CH31 by     49.06476777826038     
Qu       1765 E=      -60.5535722423 steps=  244 RMS= 0.55427E-04 Markov E=    -63.06997577     t=      244.8
 GROUPROTATION> Rotating group COO by     103.7596675870226     
 GROUPROTATION> Rotating group NH2 by    -167.0228852764585     
Qu       1766 E=      -63.7701915012 steps=  233 RMS= 0.37898E-04 Markov E=    -63.06997577     t=      244.9
 GROUPROTATION> Rotating group COO by    -80.53510817314142     
 GROUPROTATION> Rotating group NH2 by     95.88095332894538     
 GROUPROTATION> Rotating group AMIDE by     46.90991365854238     
 GROUPROTATION> Rotating group CH2CH31 by     73.20313212144949     
 GROUPROTATION> Rotating group CH2CH32 by     121.3671862056178     
Qu       1767 E=      -59.6733792672 steps=  251 RMS= 0.49946E-04 Markov E=    -63.77019150     t=      245.0
 GROUPROTATION> Rotating group NH2 by     38.55347073455474     
 GROUPROTATION> Rotating group AMIDE by    -49.79065153716819     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.74935617701118     
 GROUPROTATION> Rotating group O2CH2CH3 by     55.91440644556029     
Qu       1768 E=      -63.7701915000 steps=  309 RMS= 0.72043E-04 Markov E=    -63.77019150     t=      245.2
 GROUPROTATION> Rotating group COO by    -83.03324352540568     
 GROUPROTATION> Rotating group NH2 by     109.6249709429242     
 GROUPROTATION> Rotating group 2CH2CH3 by    -59.80993591115063     
Qu       1769 E=      -63.0699752203 steps=  301 RMS= 0.41924E-04 Markov E=    -63.77019150     t=      245.4
 GROUPROTATION> Rotating group COO by    -160.9528396207650     
 GROUPROTATION> Rotating group AMIDE by     68.13360797534590     
 GROUPROTATION> Rotating group CH2CH31 by    -113.0802724848092     
Qu       1770 E=      -63.1044423504 steps=  225 RMS= 0.67010E-04 Markov E=    -63.77019150     t=      245.5
 GROUPROTATION> Rotating group COO by     88.82410822368279     
 GROUPROTATION> Rotating group NH2 by    -120.9844430960504     
 GROUPROTATION> Rotating group AMIDE by    -89.88238248546172     
Qu       1771 E=      -64.2312206620 steps=  265 RMS= 0.79910E-04 Markov E=    -63.77019150     t=      245.7
 GROUPROTATION> Rotating group AMIDE by     109.3945275244266     
 GROUPROTATION> Rotating group CH2CH32 by    -102.7951222955552     
Qu       1772 E=      -58.5091744332 steps=  261 RMS= 0.49794E-04 Markov E=    -64.23122066     t=      245.8
 GROUPROTATION> Rotating group CH2CH32 by     66.01279077627154     
Qu       1773 E=      -63.1438184219 steps=  228 RMS= 0.92262E-04 Markov E=    -64.23122066     t=      245.9
 GROUPROTATION> Rotating group COO by     141.0350506095645     
 GROUPROTATION> Rotating group AMIDE by    -99.97594977359341     
 GROUPROTATION> Rotating group CH2CH31 by     69.48009564148636     
Qu       1774 E=      -60.7794916335 steps=  252 RMS= 0.41678E-04 Markov E=    -64.23122066     t=      246.1
 GROUPROTATION> Rotating group COO by     48.37891021098385     
 GROUPROTATION> Rotating group NH2 by     123.3136520781247     
 GROUPROTATION> Rotating group AMIDE by    -83.38644890141244     
Qu       1775 E=      -61.7474176872 steps=  256 RMS= 0.52212E-04 Markov E=    -64.23122066     t=      246.2
 GROUPROTATION> Rotating group COO by     32.30129935548898     
 GROUPROTATION> Rotating group AMIDE by     90.76096916575423     
 GROUPROTATION> Rotating group CH2CH32 by    -23.79115006680649     
Qu       1776 E=      -63.7701915010 steps=  261 RMS= 0.38139E-04 Markov E=    -61.74741769     t=      246.4
 GROUPROTATION> Rotating group COO by    -116.8010368933992     
 GROUPROTATION> Rotating group NH2 by    -33.97541574451381     
 GROUPROTATION> Rotating group 2CH2CH3 by    -53.24162753701838     
Qu       1777 E=      -63.7701917928 steps=  261 RMS= 0.82249E-04 Markov E=    -63.77019150     t=      246.5
 GROUPROTATION> Rotating group COO by     25.65729765061837     
 GROUPROTATION> Rotating group NH2 by    -99.98081472411816     
 GROUPROTATION> Rotating group CH2CH32 by     121.8118629846118     
 GROUPROTATION> Rotating group O2CH2CH3 by    -41.54089630865839     
Qu       1778 E=      -63.1438189138 steps=  256 RMS= 0.91445E-04 Markov E=    -63.77019179     t=      246.7
 GROUPROTATION> Rotating group CH2CH32 by     154.3118825044996     
Qu       1779 E=      -62.7234698010 steps=  211 RMS= 0.99006E-04 Markov E=    -63.77019179     t=      246.8
 GROUPROTATION> Rotating group COO by    -106.2133037398657     
 GROUPROTATION> Rotating group CH2CH31 by     6.687694770819839     
 GROUPROTATION> Rotating group O2CH2CH3 by     73.49693099650081     
Qu       1780 E=      -62.7234699736 steps=  303 RMS= 0.90652E-04 Markov E=    -62.72346980     t=      247.0
 GROUPROTATION> Rotating group NH2 by    -132.5537359739186     
 GROUPROTATION> Rotating group CH2CH32 by    -68.09604088906180     
Qu       1781 E=      -64.2312206942 steps=  232 RMS= 0.81296E-04 Markov E=    -62.72346997     t=      247.1
 GROUPROTATION> Rotating group COO by    -144.4381055906528     
 GROUPROTATION> Rotating group CH2CH31 by    -178.2135405496826     
 GROUPROTATION> Rotating group CH2CH32 by    -121.8849277780359     
 GROUPROTATION> Rotating group O2CH2CH3 by     81.22015661443618     
Qu       1782 E=      -61.9845353509 steps=  331 RMS= 0.55061E-04 Markov E=    -64.23122069     t=      247.3
 GROUPROTATION> Rotating group COO by     78.05304522545013     
 GROUPROTATION> Rotating group AMIDE by    -109.7000753207739     
Qu       1783 E=      -61.6490002668 steps=  246 RMS= 0.62209E-04 Markov E=    -64.23122069     t=      247.4
Qu       1784 E=      -64.2312206942 steps=    0 RMS= 0.81296E-04 Markov E=    -64.23122069     t=      247.4
 GROUPROTATION> Rotating group COO by    -172.0124765127778     
 GROUPROTATION> Rotating group CH2CH31 by    -44.27871291531053     
Qu       1785 E=      -64.2312211456 steps=  233 RMS= 0.50422E-04 Markov E=    -64.23122069     t=      247.5
 GROUPROTATION> Rotating group COO by     118.3635922615311     
 GROUPROTATION> Rotating group CH2CH32 by    -32.70266345899415     
 GROUPROTATION> Rotating group 2CH2CH3 by     155.8085051720066     
 GROUPROTATION> Rotating group O2CH2CH3 by     173.9009533075525     
Qu       1786 E=      -58.5776882587 steps=  237 RMS= 0.74928E-04 Markov E=    -64.23122115     t=      247.7
 GROUPROTATION> Rotating group COO by     88.40014748108830     
 GROUPROTATION> Rotating group CH2CH31 by    -31.57027901157699     
Qu       1787 E=      -64.2312211460 steps=  243 RMS= 0.47357E-04 Markov E=    -64.23122115     t=      247.8
 GROUPROTATION> Rotating group NH2 by     160.9813704715275     
Qu       1788 E=      -63.7701918483 steps=  230 RMS= 0.32060E-04 Markov E=    -64.23122115     t=      247.9
 GROUPROTATION> Rotating group COO by    -115.4018803590784     
 GROUPROTATION> Rotating group NH2 by     8.006261105791559     
 GROUPROTATION> Rotating group AMIDE by     90.28375801218671     
 GROUPROTATION> Rotating group CH2CH32 by    -169.3890894283520     
 GROUPROTATION> Rotating group 2CH2CH3 by    -43.75085689521602     
Qu       1789 E=      -60.5567180524 steps=  262 RMS= 0.45936E-04 Markov E=    -63.77019185     t=      248.1
 GROUPROTATION> Rotating group COO by     40.10317803208960     
 GROUPROTATION> Rotating group AMIDE by    -119.4061360189369     
 GROUPROTATION> Rotating group CH2CH32 by    -140.6068468853460     
Qu       1790 E=      -58.0215330266 steps=  256 RMS= 0.78285E-04 Markov E=    -63.77019185     t=      248.2
 GROUPROTATION> Rotating group 2CH2CH3 by     165.1669265455297     
 GROUPROTATION> Rotating group O2CH2CH3 by    5.6409998499997720E-002
Qu       1791 E=      -61.2238430687 steps=  320 RMS= 0.76700E-04 Markov E=    -63.77019185     t=      248.4
 GROUPROTATION> Rotating group NH2 by    -128.0534190421788     
 GROUPROTATION> Rotating group AMIDE by     171.3143924388836     
 GROUPROTATION> Rotating group CH2CH31 by     67.55395354984651     
 GROUPROTATION> Rotating group CH2CH32 by     141.8743967676948     
 GROUPROTATION> Rotating group O2CH2CH3 by     21.94086624988335     
Qu       1792 E=      -58.1274028439 steps=  256 RMS= 0.44951E-04 Markov E=    -63.77019185     t=      248.6
 GROUPROTATION> Rotating group COO by    -158.0862199008164     
 GROUPROTATION> Rotating group NH2 by    -96.87167767737623     
 GROUPROTATION> Rotating group AMIDE by    -30.11892480340428     
 GROUPROTATION> Rotating group CH2CH31 by     101.8431962408833     
 GROUPROTATION> Rotating group CH2CH32 by     145.1680285548613     
 GROUPROTATION> Rotating group O2CH2CH3 by     81.44374580629926     
Qu       1793 E=      -60.1280688458 steps=  328 RMS= 0.67029E-04 Markov E=    -63.77019185     t=      248.8
 GROUPROTATION> Rotating group COO by     144.6472235866796     
 GROUPROTATION> Rotating group CH2CH32 by    -51.05100153607470     
 GROUPROTATION> Rotating group 2CH2CH3 by     76.91572370310178     
Qu       1794 E=      -63.7701915004 steps=  304 RMS= 0.49505E-04 Markov E=    -63.77019185     t=      248.9
 GROUPROTATION> Rotating group NH2 by     7.590820892201258     
 GROUPROTATION> Rotating group AMIDE by     15.83680535011147     
Qu       1795 E=      -63.7701912843 steps=  211 RMS= 0.81292E-04 Markov E=    -63.77019150     t=      249.0
 GROUPROTATION> Rotating group COO by     65.01181640803138     
 GROUPROTATION> Rotating group AMIDE by     84.06778891293308     
 GROUPROTATION> Rotating group CH2CH32 by    -52.70989328815431     
Qu       1796 E=      -63.7701914997 steps=  272 RMS= 0.80383E-04 Markov E=    -63.77019128     t=      249.2
 GROUPROTATION> Rotating group NH2 by    -174.8762443006206     
 GROUPROTATION> Rotating group CH2CH31 by    -124.3975127072837     
 GROUPROTATION> Rotating group O2CH2CH3 by    -113.7240977707580     
Qu       1797 E=      -57.6446201212 steps=  302 RMS= 0.70472E-04 Markov E=    -63.77019150     t=      249.4
 GROUPROTATION> Rotating group COO by     29.90311819704125     
 GROUPROTATION> Rotating group NH2 by     179.5394285703579     
 GROUPROTATION> Rotating group AMIDE by    -147.3463909414337     
 GROUPROTATION> Rotating group O2CH2CH3 by     64.12628693201798     
Qu       1798 E=      -61.6490002433 steps=  263 RMS= 0.82022E-04 Markov E=    -63.77019150     t=      249.5
 GROUPROTATION> Rotating group COO by     107.7863680272216     
 GROUPROTATION> Rotating group AMIDE by     54.86120461789137     
 GROUPROTATION> Rotating group CH2CH31 by     146.0344641616101     
 GROUPROTATION> Rotating group O2CH2CH3 by     68.75577851216532     
Qu       1799 E=      -63.0028011971 steps=  302 RMS= 0.49673E-04 Markov E=    -63.77019150     t=      249.7
 GROUPROTATION> Rotating group NH2 by     144.3210715311871     
 GROUPROTATION> Rotating group AMIDE by    -115.2009754922672     
Qu       1800 E=      -60.5535716173 steps=  238 RMS= 0.37753E-04 Markov E=    -63.77019150     t=      249.8
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     153.2057599507476     
 GROUPROTATION> Rotating group CH2CH32 by     99.05958148509292     
 GROUPROTATION> Rotating group 2CH2CH3 by     55.97501365723138     
 GROUPROTATION> Rotating group O2CH2CH3 by    -78.31431243361548     
Qu       1801 E=      -59.4384247944 steps=  220 RMS= 0.87967E-04 Markov E=    -63.77019150     t=      250.0
 GROUPROTATION> Rotating group COO by     138.0185358732403     
 GROUPROTATION> Rotating group NH2 by     145.8781326276559     
 GROUPROTATION> Rotating group CH2CH31 by    -67.71177815853483     
 GROUPROTATION> Rotating group 2CH2CH3 by    -86.48952297903762     
Qu       1802 E=      -60.8110191973 steps=  302 RMS= 0.42830E-04 Markov E=    -63.77019150     t=      250.2
 GROUPROTATION> Rotating group COO by    -56.11653075493248     
 GROUPROTATION> Rotating group CH2CH32 by    -69.16649239814768     
 GROUPROTATION> Rotating group 2CH2CH3 by    -110.4736610954299     
 GROUPROTATION> Rotating group O2CH2CH3 by    -69.21536430405932     
Qu       1803 E=      -59.0270916733 steps=  332 RMS= 0.76584E-04 Markov E=    -63.77019150     t=      250.4
 GROUPROTATION> Rotating group NH2 by     49.01720634871709     
 GROUPROTATION> Rotating group AMIDE by     123.6433338913620     
 GROUPROTATION> Rotating group CH2CH31 by    -109.2480552891487     
Qu       1804 E=      -63.1044420819 steps=  268 RMS= 0.25574E-04 Markov E=    -63.77019150     t=      250.5
 GROUPROTATION> Rotating group AMIDE by     157.9895373875422     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.5943697930514     
Qu       1805 E=      -59.2814572432 steps=  368 RMS= 0.91224E-04 Markov E=    -63.77019150     t=      250.7
 GROUPROTATION> Rotating group COO by     101.6844554057602     
 GROUPROTATION> Rotating group NH2 by    -11.89552276219336     
 GROUPROTATION> Rotating group CH2CH31 by    -28.56780201245263     
Qu       1806 E=      -63.7701918477 steps=  234 RMS= 0.75905E-04 Markov E=    -63.77019150     t=      250.9
 GROUPROTATION> Rotating group COO by     149.2861763241392     
 GROUPROTATION> Rotating group NH2 by    -89.91193415708686     
 GROUPROTATION> Rotating group AMIDE by     41.29232560704701     
 GROUPROTATION> Rotating group CH2CH31 by    -57.42931431627075     
 GROUPROTATION> Rotating group CH2CH32 by     35.97472365294919     
Qu       1807 E=      -64.2312206914 steps=  251 RMS= 0.97342E-04 Markov E=    -63.77019185     t=      251.0
 GROUPROTATION> Rotating group COO by    -37.96995768657586     
 GROUPROTATION> Rotating group NH2 by     103.6594845314113     
 GROUPROTATION> Rotating group AMIDE by    -114.4287252197285     
 GROUPROTATION> Rotating group CH2CH31 by     165.9433321826978     
 GROUPROTATION> Rotating group CH2CH32 by    -111.3135329096065     
 GROUPROTATION> Rotating group 2CH2CH3 by    -5.774801300468955     
 GROUPROTATION> Rotating group O2CH2CH3 by    -133.3493162087519     
Qu       1808 E=      -57.9601975121 steps=  304 RMS= 0.58930E-04 Markov E=    -64.23122069     t=      251.2
 GROUPROTATION> Rotating group COO by    -174.1526233339992     
 GROUPROTATION> Rotating group NH2 by    -169.0696526851177     
Qu       1809 E=      -63.0699756317 steps=  227 RMS= 0.90799E-04 Markov E=    -64.23122069     t=      251.3
 GROUPROTATION> Rotating group COO by    -32.14318051968610     
Qu       1810 E=      -64.2312194567 steps=  185 RMS= 0.96143E-04 Markov E=    -64.23122069     t=      251.4
 GROUPROTATION> Rotating group COO by     14.73937037585574     
 GROUPROTATION> Rotating group AMIDE by    -96.80792361315531     
 GROUPROTATION> Rotating group CH2CH31 by     66.63088914707050     
Qu       1811 E=      -60.7794909102 steps=  236 RMS= 0.82194E-04 Markov E=    -64.23121946     t=      251.5
 GROUPROTATION> Rotating group COO by     169.1606644757304     
 GROUPROTATION> Rotating group NH2 by     144.9461491648035     
 GROUPROTATION> Rotating group 2CH2CH3 by    -141.7258225344285     
 GROUPROTATION> Rotating group O2CH2CH3 by     104.5372382616213     
Qu       1812 E=      -58.4418364675 steps=  308 RMS= 0.81773E-04 Markov E=    -64.23121946     t=      251.7
 GROUPROTATION> Rotating group COO by    -7.810830219189162     
 GROUPROTATION> Rotating group AMIDE by    -9.840551865583667     
 GROUPROTATION> Rotating group CH2CH31 by     23.68145219587817     
 GROUPROTATION> Rotating group CH2CH32 by     160.6265386597763     
 GROUPROTATION> Rotating group O2CH2CH3 by    -145.1803230225802     
Qu       1813 E=      -60.1718090657 steps=  316 RMS= 0.89578E-04 Markov E=    -64.23121946     t=      251.9
 GROUPROTATION> Rotating group COO by     37.78680020951903     
 GROUPROTATION> Rotating group NH2 by    -161.3159160024804     
 GROUPROTATION> Rotating group AMIDE by    -136.1549955544590     
Qu       1814 E=      -60.5535716175 steps=  230 RMS= 0.49603E-04 Markov E=    -64.23121946     t=      252.0
 GROUPROTATION> Rotating group COO by    -121.0503259298067     
 GROUPROTATION> Rotating group NH2 by    -101.7568801745306     
 GROUPROTATION> Rotating group AMIDE by     8.189436583966030     
 GROUPROTATION> Rotating group CH2CH31 by    -164.5966809424325     
 GROUPROTATION> Rotating group CH2CH32 by     120.6769196094007     
 GROUPROTATION> Rotating group 2CH2CH3 by     126.4375011469918     
Qu       1815 E=      -59.1853362604 steps=  258 RMS= 0.62258E-04 Markov E=    -64.23121946     t=      252.2
 GROUPROTATION> Rotating group COO by    -74.84674752305982     
 GROUPROTATION> Rotating group NH2 by     60.39199479262558     
 GROUPROTATION> Rotating group AMIDE by   -0.3087736978209299     
 GROUPROTATION> Rotating group CH2CH32 by     32.63695210727755     
 GROUPROTATION> Rotating group 2CH2CH3 by     8.060466485481728     
 GROUPROTATION> Rotating group O2CH2CH3 by    -119.4714522333261     
Qu       1816 E=      -60.9836715884 steps=  323 RMS= 0.79612E-04 Markov E=    -59.18533626     t=      252.4
 GROUPROTATION> Rotating group COO by     78.75052071632997     
 GROUPROTATION> Rotating group NH2 by     9.965107238131630     
 GROUPROTATION> Rotating group CH2CH31 by     21.11708617716905     
 GROUPROTATION> Rotating group O2CH2CH3 by     56.92252006521434     
Qu       1817 E=      -62.3200125219 steps=  270 RMS= 0.79804E-04 Markov E=    -60.98367159     t=      252.5
 GROUPROTATION> Rotating group NH2 by    -94.20968006160741     
Qu       1818 E=      -61.3272466584 steps=  248 RMS= 0.22372E-04 Markov E=    -62.32001252     t=      252.6
 GROUPROTATION> Rotating group AMIDE by     49.59472245479403     
Qu       1819 E=      -62.3200125148 steps=  245 RMS= 0.68185E-04 Markov E=    -62.32001252     t=      252.8
 GROUPROTATION> Rotating group COO by     141.5168502221297     
 GROUPROTATION> Rotating group NH2 by     46.06102394810554     
 GROUPROTATION> Rotating group AMIDE by    -120.8522587592262     
 GROUPROTATION> Rotating group CH2CH32 by    -94.90226216691424     
Qu       1820 E=      -60.6642802906 steps=  214 RMS= 0.71055E-04 Markov E=    -62.32001251     t=      252.9
 GROUPROTATION> Rotating group COO by    -78.49852780802857     
 GROUPROTATION> Rotating group CH2CH31 by     83.62684624505464     
 GROUPROTATION> Rotating group CH2CH32 by    -132.3071039501578     
Qu       1821 E=      -58.5091744324 steps=  286 RMS= 0.76724E-04 Markov E=    -60.66428029     t=      253.1
 GROUPROTATION> Rotating group COO by     167.2190202737829     
 GROUPROTATION> Rotating group NH2 by     99.88668271607517     
 GROUPROTATION> Rotating group CH2CH31 by     73.39626845959604     
 GROUPROTATION> Rotating group O2CH2CH3 by     96.58783568063652     
Qu       1822 E=      -59.2814578142 steps=  241 RMS= 0.50851E-04 Markov E=    -60.66428029     t=      253.2
 GROUPROTATION> Rotating group AMIDE by    -72.94136821432031     
 GROUPROTATION> Rotating group CH2CH32 by    -110.9926498126656     
Qu       1823 E=      -62.6408158139 steps=  294 RMS= 0.78176E-04 Markov E=    -60.66428029     t=      253.4
 GROUPROTATION> Rotating group COO by    -17.74672723364855     
 GROUPROTATION> Rotating group NH2 by    -87.94840622107860     
 GROUPROTATION> Rotating group AMIDE by     126.2946359901296     
 GROUPROTATION> Rotating group 2CH2CH3 by    -49.23957572155383     
Qu       1824 E=      -57.7514521288 steps=  263 RMS= 0.33958E-04 Markov E=    -62.64081581     t=      253.5
 GROUPROTATION> Rotating group COO by    -78.64587496936723     
 GROUPROTATION> Rotating group CH2CH32 by     130.7059325890965     
Qu       1825 E=      -63.4083067625 steps=  228 RMS= 0.74950E-04 Markov E=    -62.64081581     t=      253.6
 GROUPROTATION> Rotating group NH2 by     129.3346346245145     
 GROUPROTATION> Rotating group CH2CH31 by     166.1833669048069     
 GROUPROTATION> Rotating group CH2CH32 by     43.18495871076431     
 GROUPROTATION> Rotating group 2CH2CH3 by     47.73793101752766     
Qu       1826 E=      -61.2238425757 steps=  338 RMS= 0.39571E-04 Markov E=    -63.40830676     t=      253.8
 GROUPROTATION> Rotating group CH2CH32 by    -79.12941916151806     
 GROUPROTATION> Rotating group O2CH2CH3 by    -3.619585399386294     
Qu       1827 E=      -62.6408158146 steps=  233 RMS= 0.48755E-04 Markov E=    -63.40830676     t=      254.0
 GROUPROTATION> Rotating group COO by     50.93277838609847     
 GROUPROTATION> Rotating group NH2 by     126.5108224026662     
 GROUPROTATION> Rotating group 2CH2CH3 by    -156.8330800614442     
Qu       1828 E=      -58.1271254744 steps=  234 RMS= 0.89940E-04 Markov E=    -62.64081581     t=      254.1
 GROUPROTATION> Rotating group COO by    -156.0244478035357     
 GROUPROTATION> Rotating group NH2 by    -175.7525942291055     
 GROUPROTATION> Rotating group AMIDE by    -126.8607566436466     
 GROUPROTATION> Rotating group CH2CH32 by    -77.35274906618478     
 GROUPROTATION> Rotating group 2CH2CH3 by    -30.62386389461404     
 GROUPROTATION> Rotating group O2CH2CH3 by    -38.92756260192211     
Qu       1829 E=      -58.5088936313 steps=  262 RMS= 0.97743E-04 Markov E=    -62.64081581     t=      254.2
 GROUPROTATION> Rotating group COO by    -112.4331655814333     
Qu       1830 E=      -62.6408148862 steps=  200 RMS= 0.87672E-04 Markov E=    -62.64081581     t=      254.4
 GROUPROTATION> Rotating group COO by    -136.6822463345144     
 GROUPROTATION> Rotating group NH2 by    -126.5875698102330     
 GROUPROTATION> Rotating group AMIDE by    -139.5874134939600     
 GROUPROTATION> Rotating group CH2CH31 by    -165.9853477946955     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.99153442954248     
Qu       1831 E=      -59.0109421724 steps=  269 RMS= 0.95472E-04 Markov E=    -62.64081489     t=      254.5
 GROUPROTATION> Rotating group NH2 by     153.0469392557155     
 GROUPROTATION> Rotating group AMIDE by    -91.43759644089354     
 GROUPROTATION> Rotating group CH2CH31 by     129.4494722394817     
 GROUPROTATION> Rotating group CH2CH32 by    -156.4395313492595     
 GROUPROTATION> Rotating group 2CH2CH3 by     2.467957585556424     
Qu       1832 E=      -60.6897927607 steps=  257 RMS= 0.83502E-04 Markov E=    -62.64081489     t=      254.7
Qu       1833 E=      -62.6408148862 steps=    0 RMS= 0.87672E-04 Markov E=    -62.64081489     t=      254.7
 GROUPROTATION> Rotating group COO by    -36.86688191747412     
 GROUPROTATION> Rotating group CH2CH31 by     19.00890571623911     
Qu       1834 E=      -62.6408162822 steps=  222 RMS= 0.36333E-04 Markov E=    -62.64081489     t=      254.8
 GROUPROTATION> Rotating group COO by     97.73838609732324     
 GROUPROTATION> Rotating group AMIDE by     24.70538387504565     
 GROUPROTATION> Rotating group CH2CH31 by    -52.31859089441258     
 GROUPROTATION> Rotating group CH2CH32 by    -66.49410355659806     
Qu       1835 E=      -60.9836710974 steps=  287 RMS= 0.68420E-04 Markov E=    -62.64081628     t=      254.9
 GROUPROTATION> Rotating group NH2 by    -25.54737343578963     
 GROUPROTATION> Rotating group AMIDE by     90.62042205483171     
 GROUPROTATION> Rotating group CH2CH31 by     48.51794011018931     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.8312049379778     
Qu       1836 E=      -58.4288748393 steps=  248 RMS= 0.58014E-04 Markov E=    -62.64081628     t=      255.1
 GROUPROTATION> Rotating group COO by     159.3804996086667     
Qu       1837 E=      -62.6408152641 steps=  198 RMS= 0.51478E-04 Markov E=    -62.64081628     t=      255.2
 GROUPROTATION> Rotating group NH2 by    -157.9783828082259     
Qu       1838 E=      -61.6564509720 steps=  236 RMS= 0.60967E-04 Markov E=    -62.64081526     t=      255.3
 GROUPROTATION> Rotating group COO by    -101.8122503158762     
 GROUPROTATION> Rotating group AMIDE by    -22.05332977031772     
 GROUPROTATION> Rotating group O2CH2CH3 by     17.68937839219092     
Qu       1839 E=      -61.6564516206 steps=  244 RMS= 0.83036E-04 Markov E=    -61.65645097     t=      255.5
 GROUPROTATION> Rotating group NH2 by    -53.39617442298690     
 GROUPROTATION> Rotating group AMIDE by    -164.6441642218786     
Qu       1840 E=      -60.0542943170 steps=  223 RMS= 0.89685E-04 Markov E=    -61.65645162     t=      255.6
 GROUPROTATION> Rotating group COO by     68.32496097276925     
 GROUPROTATION> Rotating group NH2 by     47.26545710578671     
 GROUPROTATION> Rotating group CH2CH32 by    -178.1735392997064     
 GROUPROTATION> Rotating group 2CH2CH3 by     116.2379647789519     
Qu       1841 E=      -60.1738603822 steps=  267 RMS= 0.47982E-04 Markov E=    -60.05429432     t=      255.7
 GROUPROTATION> Rotating group COO by    -36.39930401053491     
 GROUPROTATION> Rotating group 2CH2CH3 by    -177.6936925854608     
Qu       1842 E=      -58.1945815742 steps=  314 RMS= 0.99391E-04 Markov E=    -60.17386038     t=      255.9
 GROUPROTATION> Rotating group COO by     2.314737697182272     
Qu       1843 E=      -60.1738601398 steps=  152 RMS= 0.77617E-04 Markov E=    -60.17386038     t=      256.0
 GROUPROTATION> Rotating group COO by     20.12728064751159     
 GROUPROTATION> Rotating group NH2 by     101.8961168844912     
 GROUPROTATION> Rotating group CH2CH32 by    -84.32239852437787     
Qu       1844 E=      -59.0181695561 steps=  215 RMS= 0.53783E-04 Markov E=    -60.17386014     t=      256.1
 GROUPROTATION> Rotating group COO by     29.00957371394798     
 GROUPROTATION> Rotating group NH2 by    -73.45400538627143     
 GROUPROTATION> Rotating group AMIDE by     70.64629117047156     
 GROUPROTATION> Rotating group CH2CH32 by    -94.77973235487583     
 GROUPROTATION> Rotating group 2CH2CH3 by    -5.536924344061269     
Qu       1845 E=      -60.0154295161 steps=  243 RMS= 0.93637E-04 Markov E=    -60.17386014     t=      256.2
 GROUPROTATION> Rotating group COO by    -137.6434632018709     
 GROUPROTATION> Rotating group CH2CH31 by     57.81145977632668     
 GROUPROTATION> Rotating group CH2CH32 by    -109.5231111895004     
Qu       1846 E=      -60.5236307782 steps=  231 RMS= 0.30018E-04 Markov E=    -60.01542952     t=      256.4
 GROUPROTATION> Rotating group COO by    -37.90436435034066     
 GROUPROTATION> Rotating group NH2 by    -17.70285923144276     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.07107021375106     
Qu       1847 E=      -60.5236307880 steps=  215 RMS= 0.28112E-04 Markov E=    -60.52363078     t=      256.5
 GROUPROTATION> Rotating group COO by     67.65479685540176     
 GROUPROTATION> Rotating group NH2 by    -88.63237694880415     
 GROUPROTATION> Rotating group CH2CH31 by     66.07411242477545     
 GROUPROTATION> Rotating group CH2CH32 by     117.8859577979759     
 GROUPROTATION> Rotating group 2CH2CH3 by     25.14815399904304     
Qu       1848 E=      -58.1222294282 steps=  255 RMS= 0.40070E-04 Markov E=    -60.52363079     t=      256.6
 GROUPROTATION> Rotating group CH2CH32 by    -173.7102022718561     
Qu       1849 E=      -60.0479969130 steps=  218 RMS= 0.62538E-04 Markov E=    -60.52363079     t=      256.8
 GROUPROTATION> Rotating group COO by    -55.58218390719777     
 GROUPROTATION> Rotating group NH2 by    -117.1609648907705     
 GROUPROTATION> Rotating group CH2CH32 by    -145.6112453442311     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.1531914466898     
 GROUPROTATION> Rotating group O2CH2CH3 by    -100.5282471230338     
Qu       1850 E=      -56.1694151021 steps=  266 RMS= 0.60626E-04 Markov E=    -60.04799691     t=      256.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group CH2CH31 by     76.17533205415785     
 GROUPROTATION> Rotating group CH2CH32 by     40.40814980953219     
 GROUPROTATION> Rotating group 2CH2CH3 by     15.18934429567547     
Qu       1851 E=      -59.0958297090 steps=  232 RMS= 0.40859E-04 Markov E=    -60.04799691     t=      257.0
 GROUPROTATION> Rotating group NH2 by    -58.10009778960342     
 GROUPROTATION> Rotating group CH2CH32 by     136.2157497872343     
 GROUPROTATION> Rotating group 2CH2CH3 by    -120.4367211764107     
 GROUPROTATION> Rotating group O2CH2CH3 by     27.39731177006407     
Qu       1852 E=      -58.5091744324 steps=  259 RMS= 0.77642E-04 Markov E=    -59.09582971     t=      257.2
 GROUPROTATION> Rotating group NH2 by    -38.83434709040191     
Qu       1853 E=      -59.0958296054 steps=  209 RMS= 0.46122E-04 Markov E=    -59.09582971     t=      257.3
 GROUPROTATION> Rotating group NH2 by     142.3032149595637     
 GROUPROTATION> Rotating group AMIDE by    -20.40021872445046     
 GROUPROTATION> Rotating group CH2CH32 by     122.0012894333506     
Qu       1854 E=      -57.2423982831 steps=  244 RMS= 0.61038E-04 Markov E=    -59.09582961     t=      257.4
 GROUPROTATION> Rotating group COO by    -21.49795244954490     
 GROUPROTATION> Rotating group AMIDE by    -70.75689170931989     
 GROUPROTATION> Rotating group CH2CH32 by    -87.01381785465631     
Qu       1855 E=      -59.1628460200 steps=  263 RMS= 0.94078E-04 Markov E=    -59.09582961     t=      257.6
 GROUPROTATION> Rotating group COO by    -10.56819496504252     
 GROUPROTATION> Rotating group AMIDE by    -110.5546134236647     
Qu       1856 E=      -61.7301836262 steps=  256 RMS= 0.44947E-04 Markov E=    -59.16284602     t=      257.7
 GROUPROTATION> Rotating group COO by    -41.74395823637255     
 GROUPROTATION> Rotating group NH2 by    -122.0357550919565     
 GROUPROTATION> Rotating group AMIDE by    -84.26265677312907     
 GROUPROTATION> Rotating group 2CH2CH3 by     8.716815666439697     
 GROUPROTATION> Rotating group O2CH2CH3 by    -44.55607678344909     
Qu       1857 E=      -58.1222294278 steps=  308 RMS= 0.53902E-04 Markov E=    -61.73018363     t=      257.9
 GROUPROTATION> Rotating group NH2 by    -2.141444745110157     
 GROUPROTATION> Rotating group AMIDE by     167.3477151550355     
 GROUPROTATION> Rotating group CH2CH31 by     168.2530536410009     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.68631375978499     
Qu       1858 E=      -59.0709510888 steps=  277 RMS= 0.53300E-04 Markov E=    -61.73018363     t=      258.1
Qu       1859 E=      -61.7301836262 steps=    0 RMS= 0.44947E-04 Markov E=    -61.73018363     t=      258.1
 GROUPROTATION> Rotating group COO by    -62.11059669284131     
 GROUPROTATION> Rotating group CH2CH32 by     34.66897691560091     
 GROUPROTATION> Rotating group 2CH2CH3 by     61.78812679816679     
Qu       1860 E=      -60.4373808008 steps=  212 RMS= 0.84397E-04 Markov E=    -61.73018363     t=      258.2
 GROUPROTATION> Rotating group NH2 by     91.61299278526532     
 GROUPROTATION> Rotating group AMIDE by     2.836756475381490     
 GROUPROTATION> Rotating group CH2CH32 by    -4.102246062734542     
 GROUPROTATION> Rotating group 2CH2CH3 by    -1.142613699810637     
Qu       1861 E=      -60.0598090772 steps=  212 RMS= 0.75926E-04 Markov E=    -60.43738080     t=      258.3
 GROUPROTATION> Rotating group NH2 by     59.87067951346614     
 GROUPROTATION> Rotating group CH2CH31 by    -81.34294181858995     
 GROUPROTATION> Rotating group 2CH2CH3 by    -179.2903713836649     
Qu       1862 E=      -60.8221952876 steps=  383 RMS= 0.95072E-04 Markov E=    -60.43738080     t=      258.5
 GROUPROTATION> Rotating group NH2 by     71.38766438255557     
 GROUPROTATION> Rotating group AMIDE by     135.3150218926005     
 GROUPROTATION> Rotating group CH2CH31 by     32.18346253537237     
 GROUPROTATION> Rotating group 2CH2CH3 by    -177.9672001676418     
Qu       1863 E=      -60.1790006669 steps=  275 RMS= 0.46033E-04 Markov E=    -60.82219529     t=      258.7
 GROUPROTATION> Rotating group AMIDE by    -118.1934518780631     
Qu       1864 E=      -61.5750233877 steps=  252 RMS= 0.96725E-04 Markov E=    -60.17900067     t=      258.8
 GROUPROTATION> Rotating group NH2 by    -122.8029054549834     
 GROUPROTATION> Rotating group AMIDE by    -118.8042816155660     
 GROUPROTATION> Rotating group CH2CH32 by    -107.7039527594678     
 GROUPROTATION> Rotating group 2CH2CH3 by    -92.31826456271813     
 GROUPROTATION> Rotating group O2CH2CH3 by     114.1425629887724     
Qu       1865 E=      -54.7501322488 steps=  234 RMS= 0.87780E-04 Markov E=    -61.57502339     t=      258.9
 GROUPROTATION> Rotating group NH2 by     127.0501388656579     
 GROUPROTATION> Rotating group AMIDE by    -128.8858575269253     
 GROUPROTATION> Rotating group CH2CH31 by    -172.9140376328022     
 GROUPROTATION> Rotating group O2CH2CH3 by    -27.18785443011319     
Qu       1866 E=      -58.1222294282 steps=  242 RMS= 0.31722E-04 Markov E=    -61.57502339     t=      259.1
 GROUPROTATION> Rotating group COO by    -178.1234933976809     
 GROUPROTATION> Rotating group NH2 by     120.5055480976277     
 GROUPROTATION> Rotating group CH2CH31 by     9.149549166177197     
 GROUPROTATION> Rotating group 2CH2CH3 by    -36.37496097196641     
Qu       1867 E=      -61.1557299939 steps=  213 RMS= 0.68970E-04 Markov E=    -61.57502339     t=      259.2
 GROUPROTATION> Rotating group COO by    -86.94714727348411     
 GROUPROTATION> Rotating group AMIDE by    -54.77276073910058     
 GROUPROTATION> Rotating group CH2CH31 by    -165.5573557461922     
Qu       1868 E=      -60.5925600109 steps=  267 RMS= 0.39441E-04 Markov E=    -61.15572999     t=      259.4
 GROUPROTATION> Rotating group COO by    -112.9676580561100     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.3295873098211     
Qu       1869 E=      -59.9380268097 steps=  343 RMS= 0.69094E-04 Markov E=    -60.59256001     t=      259.6
 GROUPROTATION> Rotating group NH2 by    -20.24493717661052     
 GROUPROTATION> Rotating group AMIDE by    -67.09604113318728     
 GROUPROTATION> Rotating group CH2CH31 by    -11.67002044439165     
 GROUPROTATION> Rotating group CH2CH32 by     105.5475596338623     
 GROUPROTATION> Rotating group 2CH2CH3 by     121.5305199436351     
Qu       1870 E=      -58.2648806168 steps=  267 RMS= 0.81387E-04 Markov E=    -59.93802681     t=      259.7
 GROUPROTATION> Rotating group COO by    -142.6164087750991     
 GROUPROTATION> Rotating group AMIDE by    -34.79478035387141     
 GROUPROTATION> Rotating group CH2CH31 by     30.96864761189943     
 GROUPROTATION> Rotating group CH2CH32 by     106.0608895518263     
 GROUPROTATION> Rotating group O2CH2CH3 by     142.2322932535826     
Qu       1871 E=      -59.9298593844 steps=  288 RMS= 0.69349E-04 Markov E=    -59.93802681     t=      259.9
 GROUPROTATION> Rotating group COO by    -169.8764439454283     
Qu       1872 E=      -59.9380272331 steps=  206 RMS= 0.75037E-04 Markov E=    -59.93802681     t=      260.0
 GROUPROTATION> Rotating group COO by    -88.94601907951258     
 GROUPROTATION> Rotating group NH2 by    -154.8669747090727     
 GROUPROTATION> Rotating group AMIDE by     55.44958346939175     
 GROUPROTATION> Rotating group CH2CH32 by     154.4802020772540     
Qu       1873 E=      -58.5315610039 steps=  258 RMS= 0.62492E-04 Markov E=    -59.93802723     t=      260.1
 GROUPROTATION> Rotating group COO by     149.9879629980644     
 GROUPROTATION> Rotating group NH2 by    -161.7070663870087     
 GROUPROTATION> Rotating group 2CH2CH3 by    -94.45730144042808     
Qu       1874 E=      -55.9425013794 steps=  239 RMS= 0.50546E-04 Markov E=    -59.93802723     t=      260.3
 GROUPROTATION> Rotating group NH2 by     136.5270757813904     
 GROUPROTATION> Rotating group AMIDE by     18.70832878524121     
 GROUPROTATION> Rotating group CH2CH31 by     12.17672228595704     
 GROUPROTATION> Rotating group 2CH2CH3 by    -177.3998792806590     
Qu       1875 E=      -55.7878145690 steps=  227 RMS= 0.64019E-04 Markov E=    -59.93802723     t=      260.4
 GROUPROTATION> Rotating group COO by     61.22514716629608     
 GROUPROTATION> Rotating group AMIDE by    -13.08993739802054     
 GROUPROTATION> Rotating group CH2CH31 by     25.36321726036974     
Qu       1876 E=      -59.9380272340 steps=  225 RMS= 0.36318E-04 Markov E=    -59.93802723     t=      260.5
 GROUPROTATION> Rotating group NH2 by     28.44191053547245     
 GROUPROTATION> Rotating group O2CH2CH3 by    -6.681163059400085     
Qu       1877 E=      -59.9380271799 steps=  211 RMS= 0.52133E-04 Markov E=    -59.93802723     t=      260.6
 GROUPROTATION> Rotating group CH2CH32 by    -154.3264409390382     
Qu       1878 E=      -59.3047638979 steps=  215 RMS= 0.91981E-04 Markov E=    -59.93802718     t=      260.8
 GROUPROTATION> Rotating group NH2 by    -41.79775833828884     
 GROUPROTATION> Rotating group AMIDE by     10.78326930127266     
Qu       1879 E=      -59.3047639102 steps=  211 RMS= 0.50018E-04 Markov E=    -59.30476390     t=      260.9
 GROUPROTATION> Rotating group COO by    -3.513104031528824     
 GROUPROTATION> Rotating group NH2 by     149.5954801488565     
 GROUPROTATION> Rotating group CH2CH31 by    -142.4416950787680     
Qu       1880 E=      -58.0797463429 steps=  264 RMS= 0.41684E-04 Markov E=    -59.30476391     t=      261.0
 GROUPROTATION> Rotating group CH2CH32 by    -157.4240056003336     
Qu       1881 E=      -57.3138975084 steps=  199 RMS= 0.65799E-04 Markov E=    -59.30476391     t=      261.1
 GROUPROTATION> Rotating group COO by     153.3666567973811     
 GROUPROTATION> Rotating group CH2CH32 by     81.51626362599509     
 GROUPROTATION> Rotating group 2CH2CH3 by    -147.7667618370116     
Qu       1882 E=      -54.3605550512 steps=  257 RMS= 0.93952E-04 Markov E=    -59.30476391     t=      261.3
 GROUPROTATION> Rotating group COO by     58.47609965700860     
 GROUPROTATION> Rotating group NH2 by    -123.3722804454952     
 GROUPROTATION> Rotating group CH2CH32 by     88.32374019365993     
Qu       1883 E=      -60.7409319692 steps=  222 RMS= 0.77012E-04 Markov E=    -59.30476391     t=      261.4
 GROUPROTATION> Rotating group NH2 by    -150.8257619988976     
 GROUPROTATION> Rotating group AMIDE by    -151.3992693391515     
 GROUPROTATION> Rotating group CH2CH31 by    -87.39672092802317     
Qu       1884 E=      -57.6065854345 steps=  270 RMS= 0.61805E-04 Markov E=    -60.74093197     t=      261.6
 GROUPROTATION> Rotating group COO by     77.35611942693453     
 GROUPROTATION> Rotating group CH2CH31 by    -169.5536202232668     
Qu       1885 E=      -61.3292775309 steps=  246 RMS= 0.95940E-04 Markov E=    -60.74093197     t=      261.7
 GROUPROTATION> Rotating group COO by    -130.5491988821925     
 GROUPROTATION> Rotating group NH2 by    -87.21559538818103     
 GROUPROTATION> Rotating group O2CH2CH3 by     30.08253938754118     
Qu       1886 E=      -61.6336619455 steps=  248 RMS= 0.95712E-04 Markov E=    -61.32927753     t=      261.8
 GROUPROTATION> Rotating group COO by     51.59532510748665     
 GROUPROTATION> Rotating group NH2 by     87.62422930477395     
Qu       1887 E=      -61.3292771889 steps=  205 RMS= 0.61027E-04 Markov E=    -61.63366195     t=      262.0
 GROUPROTATION> Rotating group NH2 by    -104.9984619253446     
 GROUPROTATION> Rotating group AMIDE by     49.60452070628384     
 GROUPROTATION> Rotating group CH2CH32 by     104.8311844919329     
 GROUPROTATION> Rotating group 2CH2CH3 by     152.4038578830246     
Qu       1888 E=      -59.7376810082 steps=  266 RMS= 0.83783E-04 Markov E=    -61.32927719     t=      262.1
 GROUPROTATION> Rotating group NH2 by    -41.28858033924528     
 GROUPROTATION> Rotating group CH2CH32 by    -138.1342210990756     
Qu       1889 E=      -57.7879287465 steps=  242 RMS= 0.74594E-04 Markov E=    -61.32927719     t=      262.2
 GROUPROTATION> Rotating group COO by     113.2235391205316     
 GROUPROTATION> Rotating group NH2 by    -122.6954211409096     
 GROUPROTATION> Rotating group AMIDE by     9.290159481381011     
 GROUPROTATION> Rotating group 2CH2CH3 by     131.1105386567384     
 GROUPROTATION> Rotating group O2CH2CH3 by     53.59525404066350     
Qu       1890 E=      -58.5776889538 steps=  255 RMS= 0.76233E-04 Markov E=    -61.32927719     t=      262.4
 GROUPROTATION> Rotating group COO by     89.21246895448152     
 GROUPROTATION> Rotating group NH2 by    -132.0100018363577     
 GROUPROTATION> Rotating group AMIDE by     36.09758678638023     
Qu       1891 E=      -61.6336620000 steps=  228 RMS= 0.72082E-04 Markov E=    -61.32927719     t=      262.5
 GROUPROTATION> Rotating group COO by    -151.4369509016335     
Qu       1892 E=      -61.6336624503 steps=  211 RMS= 0.44684E-04 Markov E=    -61.63366200     t=      262.6
 GROUPROTATION> Rotating group COO by    -48.11761654590109     
 GROUPROTATION> Rotating group NH2 by     118.3329541612133     
 GROUPROTATION> Rotating group CH2CH31 by    -82.58614896811871     
 GROUPROTATION> Rotating group CH2CH32 by     30.86006635031605     
Qu       1893 E=      -59.9338346050 steps=  248 RMS= 0.26405E-04 Markov E=    -61.63366245     t=      262.8
 GROUPROTATION> Rotating group COO by     49.33033826923253     
 GROUPROTATION> Rotating group NH2 by     47.80512483010149     
 GROUPROTATION> Rotating group AMIDE by    -90.85878219018680     
 GROUPROTATION> Rotating group O2CH2CH3 by    -62.42582804191105     
Qu       1894 E=      -59.1628467494 steps=  292 RMS= 0.58533E-04 Markov E=    -61.63366245     t=      262.9
 GROUPROTATION> Rotating group COO by     99.13950008994350     
 GROUPROTATION> Rotating group NH2 by    -81.41495724167955     
 GROUPROTATION> Rotating group AMIDE by     30.12170037911219     
 GROUPROTATION> Rotating group CH2CH32 by    -5.220305471788729     
 GROUPROTATION> Rotating group O2CH2CH3 by    -38.06087408322973     
Qu       1895 E=      -60.5499826232 steps=  242 RMS= 0.95266E-04 Markov E=    -61.63366245     t=      263.1
 GROUPROTATION> Rotating group COO by     103.8767920257575     
 GROUPROTATION> Rotating group CH2CH32 by     43.34569492818059     
Qu       1896 E=      -61.6336619340 steps=  232 RMS= 0.98785E-04 Markov E=    -61.63366245     t=      263.2
 GROUPROTATION> Rotating group NH2 by     176.8230666814650     
Qu       1897 E=      -61.3292770595 steps=  201 RMS= 0.71848E-04 Markov E=    -61.63366193     t=      263.3
 GROUPROTATION> Rotating group COO by    -139.6200582454736     
 GROUPROTATION> Rotating group NH2 by     134.9130497677297     
 GROUPROTATION> Rotating group CH2CH32 by    -55.48438625889053     
 GROUPROTATION> Rotating group 2CH2CH3 by    -33.92883346831294     
Qu       1898 E=      -60.5499831522 steps=  235 RMS= 0.50896E-04 Markov E=    -61.32927706     t=      263.4
 GROUPROTATION> Rotating group O2CH2CH3 by     112.5869674089624     
Qu       1899 E=      -63.0699757656 steps=  281 RMS= 0.79276E-04 Markov E=    -60.54998315     t=      263.6
 GROUPROTATION> Rotating group COO by     133.2629736150336     
 GROUPROTATION> Rotating group AMIDE by    -31.16598100307471     
Qu       1900 E=      -63.0699752190 steps=  237 RMS= 0.87292E-04 Markov E=    -63.06997577     t=      263.7
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     33.98751328093562     
 GROUPROTATION> Rotating group AMIDE by     103.3563832302073     
 GROUPROTATION> Rotating group O2CH2CH3 by    -178.1407176344433     
Qu       1901 E=      -56.6396790774 steps=  298 RMS= 0.93008E-04 Markov E=    -63.06997522     t=      263.9
 GROUPROTATION> Rotating group AMIDE by     18.97854834353093     
 GROUPROTATION> Rotating group CH2CH32 by     36.26876901822857     
 GROUPROTATION> Rotating group O2CH2CH3 by    -23.54763541276243     
Qu       1902 E=      -63.0699752202 steps=  254 RMS= 0.55664E-04 Markov E=    -63.06997522     t=      264.1
 GROUPROTATION> Rotating group NH2 by     48.22099524127579     
 GROUPROTATION> Rotating group AMIDE by     123.1822716452314     
 GROUPROTATION> Rotating group CH2CH31 by    -69.76205661748885     
Qu       1903 E=      -62.4392335519 steps=  271 RMS= 0.24912E-04 Markov E=    -63.06997522     t=      264.2
 GROUPROTATION> Rotating group AMIDE by    -39.89702520736682     
 GROUPROTATION> Rotating group CH2CH31 by    -8.213189843290216     
Qu       1904 E=      -62.4392335513 steps=  246 RMS= 0.57945E-04 Markov E=    -62.43923355     t=      264.4
 GROUPROTATION> Rotating group NH2 by    -142.1782205675834     
 GROUPROTATION> Rotating group AMIDE by     135.7907600278084     
 GROUPROTATION> Rotating group CH2CH32 by     38.66292731394479     
 GROUPROTATION> Rotating group O2CH2CH3 by     72.30959898689426     
Qu       1905 E=      -60.1790006671 steps=  238 RMS= 0.34623E-04 Markov E=    -62.43923355     t=      264.5
 GROUPROTATION> Rotating group COO by    -163.6516022887576     
 GROUPROTATION> Rotating group O2CH2CH3 by    -43.20900196304954     
Qu       1906 E=      -62.4392340598 steps=  268 RMS= 0.67444E-04 Markov E=    -62.43923355     t=      264.7
 GROUPROTATION> Rotating group COO by     168.1137369264349     
 GROUPROTATION> Rotating group NH2 by     71.34110908710757     
Qu       1907 E=      -63.4083066550 steps=  239 RMS= 0.79940E-04 Markov E=    -62.43923406     t=      264.8
 GROUPROTATION> Rotating group COO by    -160.3847273796446     
 GROUPROTATION> Rotating group AMIDE by    -72.77071652874400     
 GROUPROTATION> Rotating group O2CH2CH3 by     170.1161019487526     
Qu       1908 E=      -60.1298405045 steps=  252 RMS= 0.54574E-04 Markov E=    -63.40830665     t=      264.9
 GROUPROTATION> Rotating group NH2 by    -135.7515992755750     
 GROUPROTATION> Rotating group AMIDE by    -2.353165646364692     
 GROUPROTATION> Rotating group CH2CH32 by    -52.54786094828111     
Qu       1909 E=      -62.4392335516 steps=  246 RMS= 0.49787E-04 Markov E=    -63.40830665     t=      265.1
 GROUPROTATION> Rotating group COO by    -124.1947907526850     
 GROUPROTATION> Rotating group NH2 by     7.219204274157800     
 GROUPROTATION> Rotating group CH2CH31 by     125.1595602015551     
 GROUPROTATION> Rotating group CH2CH32 by    -18.07385213062104     
Qu       1910 E=      -64.2312211418 steps=  221 RMS= 0.98380E-04 Markov E=    -63.40830665     t=      265.2
 GROUPROTATION> Rotating group COO by    -11.99261545623964     
 GROUPROTATION> Rotating group NH2 by     126.7630225367682     
 GROUPROTATION> Rotating group AMIDE by     13.61937960719801     
 GROUPROTATION> Rotating group CH2CH31 by     150.6172373916519     
 GROUPROTATION> Rotating group O2CH2CH3 by    -14.79687060472284     
Qu       1911 E=      -63.0028011563 steps=  223 RMS= 0.68169E-04 Markov E=    -64.23122114     t=      265.3
 GROUPROTATION> Rotating group NH2 by    -30.96782702331631     
 GROUPROTATION> Rotating group CH2CH31 by     53.08467878466304     
Qu       1912 E=      -64.2312209061 steps=  213 RMS= 0.29009E-04 Markov E=    -64.23122114     t=      265.4
 GROUPROTATION> Rotating group COO by    -27.34966260547068     
 GROUPROTATION> Rotating group NH2 by    -31.06594938140791     
 GROUPROTATION> Rotating group CH2CH31 by    -94.76711465069347     
 GROUPROTATION> Rotating group O2CH2CH3 by     112.5094783228673     
Qu       1913 E=      -62.3405990021 steps=  278 RMS= 0.72509E-04 Markov E=    -64.23122091     t=      265.6
 GROUPROTATION> Rotating group COO by     89.96988100020970     
 GROUPROTATION> Rotating group NH2 by     146.0871979912447     
 GROUPROTATION> Rotating group AMIDE by    -179.6216799647189     
 GROUPROTATION> Rotating group CH2CH31 by    -127.9316804734422     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.53671580874290     
Qu       1914 E=      -59.2004710979 steps=  289 RMS= 0.69999E-04 Markov E=    -62.34059900     t=      265.8
 GROUPROTATION> Rotating group NH2 by     109.4882225050932     
 GROUPROTATION> Rotating group AMIDE by     166.8224790554307     
 GROUPROTATION> Rotating group CH2CH31 by     153.2530566298023     
Qu       1915 E=      -59.2814575890 steps=  223 RMS= 0.76458E-04 Markov E=    -62.34059900     t=      265.9
 GROUPROTATION> Rotating group COO by     22.54023893482531     
 GROUPROTATION> Rotating group AMIDE by    -1.184952880962697     
 GROUPROTATION> Rotating group CH2CH31 by    -114.4453541884052     
 GROUPROTATION> Rotating group O2CH2CH3 by     140.5416736150664     
Qu       1916 E=      -60.1861798564 steps=  246 RMS= 0.64670E-04 Markov E=    -62.34059900     t=      266.0
 GROUPROTATION> Rotating group COO by     90.84699225142364     
 GROUPROTATION> Rotating group NH2 by    -9.183835788013006     
 GROUPROTATION> Rotating group AMIDE by    -109.8426562980850     
 GROUPROTATION> Rotating group CH2CH31 by    -124.5999188152200     
Qu       1917 E=      -59.0709510890 steps=  247 RMS= 0.43095E-04 Markov E=    -62.34059900     t=      266.2
 GROUPROTATION> Rotating group COO by     86.62444330684598     
 GROUPROTATION> Rotating group NH2 by    -37.78264263336864     
 GROUPROTATION> Rotating group AMIDE by    -93.09624077947490     
 GROUPROTATION> Rotating group CH2CH31 by     46.12504331178513     
Qu       1918 E=      -60.0154293581 steps=  240 RMS= 0.96485E-04 Markov E=    -62.34059900     t=      266.3
 GROUPROTATION> Rotating group COO by    -99.26587866780589     
 GROUPROTATION> Rotating group NH2 by     92.45659415995070     
 GROUPROTATION> Rotating group CH2CH31 by    -45.89275133026753     
Qu       1919 E=      -61.5750235178 steps=  239 RMS= 0.51628E-04 Markov E=    -62.34059900     t=      266.4
 GROUPROTATION> Rotating group COO by    -113.7779613519330     
 GROUPROTATION> Rotating group CH2CH32 by    -150.2143091234714     
 GROUPROTATION> Rotating group O2CH2CH3 by    -57.63719226252756     
Qu       1920 E=      -62.7509765262 steps=  297 RMS= 0.50400E-04 Markov E=    -61.57502352     t=      266.6
 GROUPROTATION> Rotating group COO by     134.8869902716222     
Qu       1921 E=      -62.7509760239 steps=  214 RMS= 0.62878E-04 Markov E=    -62.75097653     t=      266.7
 GROUPROTATION> Rotating group AMIDE by     81.82535851946196     
Qu       1922 E=      -62.7509760413 steps=  252 RMS= 0.46938E-04 Markov E=    -62.75097602     t=      266.9
 GROUPROTATION> Rotating group COO by     78.02956315328224     
 GROUPROTATION> Rotating group O2CH2CH3 by    -105.2115229745974     
Qu       1923 E=      -62.3247270501 steps=  270 RMS= 0.62485E-04 Markov E=    -62.75097604     t=      267.0
Qu       1924 E=      -62.3247270501 steps=    0 RMS= 0.62485E-04 Markov E=    -62.32472705     t=      267.0
 GROUPROTATION> Rotating group COO by     174.9048995515369     
 GROUPROTATION> Rotating group NH2 by    -93.94136089624656     
 GROUPROTATION> Rotating group CH2CH32 by    -75.36100799184760     
Qu       1925 E=      -62.3200125217 steps=  251 RMS= 0.98181E-04 Markov E=    -62.32472705     t=      267.1
 GROUPROTATION> Rotating group COO by     15.40682706023954     
 GROUPROTATION> Rotating group AMIDE by     78.07546511209840     
 GROUPROTATION> Rotating group CH2CH31 by     81.42726896457184     
 GROUPROTATION> Rotating group 2CH2CH3 by    -24.69361328241211     
Qu       1926 E=      -63.1438189142 steps=  275 RMS= 0.66450E-04 Markov E=    -62.32001252     t=      267.3
 GROUPROTATION> Rotating group NH2 by    -106.3050252545776     
 GROUPROTATION> Rotating group AMIDE by     15.36261174740785     
 GROUPROTATION> Rotating group 2CH2CH3 by    -49.18965660464284     
Qu       1927 E=      -62.0126172480 steps=  268 RMS= 0.51193E-04 Markov E=    -63.14381891     t=      267.5
 GROUPROTATION> Rotating group COO by    -144.8341948741268     
 GROUPROTATION> Rotating group CH2CH31 by    -127.0564403366352     
 GROUPROTATION> Rotating group CH2CH32 by     91.99327376831093     
 GROUPROTATION> Rotating group 2CH2CH3 by     170.3611299874934     
Qu       1928 E=      -56.9953888181 steps=  267 RMS= 0.70698E-04 Markov E=    -62.01261725     t=      267.6
 GROUPROTATION> Rotating group CH2CH31 by    -8.092702964386914     
 GROUPROTATION> Rotating group CH2CH32 by     125.8464999801810     
Qu       1929 E=      -59.9513129394 steps=  228 RMS= 0.76975E-04 Markov E=    -62.01261725     t=      267.7
 GROUPROTATION> Rotating group 2CH2CH3 by     162.1478617752713     
Qu       1930 E=      -60.7456291734 steps=  263 RMS= 0.61398E-04 Markov E=    -62.01261725     t=      267.9
 GROUPROTATION> Rotating group COO by     29.97949410937213     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.24970189241583     
Qu       1931 E=      -62.0126172484 steps=  230 RMS= 0.39821E-04 Markov E=    -62.01261725     t=      268.0
 GROUPROTATION> Rotating group COO by    -99.70315758240307     
 GROUPROTATION> Rotating group NH2 by     73.10307147565801     
 GROUPROTATION> Rotating group AMIDE by     99.75338476662219     
Qu       1932 E=      -60.5854693878 steps=  249 RMS= 0.71737E-04 Markov E=    -62.01261725     t=      268.1
 GROUPROTATION> Rotating group AMIDE by    -170.6784208701127     
 GROUPROTATION> Rotating group CH2CH32 by    -81.08467524791720     
Qu       1933 E=      -60.5535722407 steps=  222 RMS= 0.80648E-04 Markov E=    -62.01261725     t=      268.3
 GROUPROTATION> Rotating group NH2 by     177.4283179330084     
 GROUPROTATION> Rotating group 2CH2CH3 by    -143.3153581262150     
Qu       1934 E=      -56.7301224714 steps=  242 RMS= 0.83092E-04 Markov E=    -60.55357224     t=      268.4
 GROUPROTATION> Rotating group COO by    -53.56571452249261     
 GROUPROTATION> Rotating group 2CH2CH3 by     88.27103770483289     
Qu       1935 E=      -58.1222300569 steps=  261 RMS= 0.83765E-04 Markov E=    -60.55357224     t=      268.6
 GROUPROTATION> Rotating group COO by     16.67715760624084     
 GROUPROTATION> Rotating group O2CH2CH3 by     154.2133422980648     
Qu       1936 E=      -56.6396801239 steps=  294 RMS= 0.88223E-04 Markov E=    -60.55357224     t=      268.7
 GROUPROTATION> Rotating group NH2 by    -166.7471336500300     
 GROUPROTATION> Rotating group CH2CH32 by    -81.38942170983498     
Qu       1937 E=      -58.6062566710 steps=  213 RMS= 0.59760E-04 Markov E=    -60.55357224     t=      268.8
 GROUPROTATION> Rotating group NH2 by    -110.9540291758813     
Qu       1938 E=      -61.7474179240 steps=  197 RMS= 0.96057E-04 Markov E=    -60.55357224     t=      268.9
 GROUPROTATION> Rotating group CH2CH31 by     102.2672621335848     
 GROUPROTATION> Rotating group O2CH2CH3 by    -161.7958593445632     
Qu       1939 E=      -57.0957198161 steps=  221 RMS= 0.55709E-04 Markov E=    -61.74741792     t=      269.1
 GROUPROTATION> Rotating group COO by     129.4450309495460     
 GROUPROTATION> Rotating group CH2CH31 by    -112.5441340207700     
 GROUPROTATION> Rotating group O2CH2CH3 by    -157.8441734440873     
Qu       1940 E=      -56.1295967600 steps=  258 RMS= 0.79259E-04 Markov E=    -61.74741792     t=      269.2
 GROUPROTATION> Rotating group NH2 by     172.7804442336717     
 GROUPROTATION> Rotating group CH2CH31 by    -138.2942846418157     
Qu       1941 E=      -59.5677901567 steps=  198 RMS= 0.65816E-04 Markov E=    -61.74741792     t=      269.3
 GROUPROTATION> Rotating group AMIDE by     43.11863396060192     
 GROUPROTATION> Rotating group CH2CH32 by     142.2912719363859     
 GROUPROTATION> Rotating group 2CH2CH3 by     107.9451595682866     
Qu       1942 E=      -59.2154245842 steps=  259 RMS= 0.90765E-04 Markov E=    -61.74741792     t=      269.5
 GROUPROTATION> Rotating group COO by    -132.0657724148200     
 GROUPROTATION> Rotating group NH2 by    -34.70585891030954     
 GROUPROTATION> Rotating group CH2CH32 by     37.07824432952891     
Qu       1943 E=      -61.7474173100 steps=  219 RMS= 0.77582E-04 Markov E=    -61.74741792     t=      269.6
 GROUPROTATION> Rotating group COO by     91.91108200390707     
 GROUPROTATION> Rotating group NH2 by    -105.7803459982799     
 GROUPROTATION> Rotating group CH2CH32 by     19.65133847921949     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.7840605007360     
 GROUPROTATION> Rotating group O2CH2CH3 by    -163.4463686781796     
Qu       1944 E=      -56.1881069625 steps=  282 RMS= 0.52272E-04 Markov E=    -61.74741731     t=      269.8
 GROUPROTATION> Rotating group CH2CH32 by     81.16389050802434     
 GROUPROTATION> Rotating group O2CH2CH3 by    -42.82274313771213     
Qu       1945 E=      -60.6897922956 steps=  250 RMS= 0.57991E-04 Markov E=    -61.74741731     t=      269.9
 GROUPROTATION> Rotating group COO by    -87.18363612084609     
 GROUPROTATION> Rotating group CH2CH31 by    -20.94502785590011     
 GROUPROTATION> Rotating group CH2CH32 by    -82.21717881611281     
 GROUPROTATION> Rotating group 2CH2CH3 by    -107.7367235385359     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.3297694544062     
Qu       1946 E=      -48.4018090557 steps=  276 RMS= 0.87854E-04 Markov E=    -60.68979230     t=      270.1
 GROUPROTATION> Rotating group O2CH2CH3 by    -141.1280854359904     
Qu       1947 E=      -57.8084643999 steps=  233 RMS= 0.92515E-04 Markov E=    -60.68979230     t=      270.2
 GROUPROTATION> Rotating group COO by     34.49356511689231     
 GROUPROTATION> Rotating group NH2 by     144.1242913320874     
 GROUPROTATION> Rotating group AMIDE by    -57.71090469247498     
Qu       1948 E=      -59.4929535340 steps=  232 RMS= 0.70740E-04 Markov E=    -60.68979230     t=      270.3
 GROUPROTATION> Rotating group COO by     159.9987340465440     
 GROUPROTATION> Rotating group CH2CH31 by     126.5063355452824     
 GROUPROTATION> Rotating group CH2CH32 by    -154.9714627602264     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.7266069888991     
Qu       1949 E=      -56.0462618794 steps=  226 RMS= 0.45863E-04 Markov E=    -59.49295353     t=      270.4
 GROUPROTATION> Rotating group COO by     58.94402677556678     
 GROUPROTATION> Rotating group NH2 by     77.80247256377940     
Qu       1950 E=      -60.5854693188 steps=  209 RMS= 0.63159E-04 Markov E=    -59.49295353     t=      270.6
Acceptance ratio for previous     50 steps=  0.4800  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -29.31046572385213     
 GROUPROTATION> Rotating group NH2 by     36.21111160620980     
 GROUPROTATION> Rotating group CH2CH32 by   -0.1993700851385594     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.30110609353376     
 GROUPROTATION> Rotating group O2CH2CH3 by     16.78243545566620     
Qu       1951 E=      -59.0958297078 steps=  230 RMS= 0.65777E-04 Markov E=    -60.58546932     t=      270.7
 GROUPROTATION> Rotating group COO by     90.41578002868285     
 GROUPROTATION> Rotating group NH2 by    -175.5799360977025     
 GROUPROTATION> Rotating group AMIDE by     52.15854476968173     
 GROUPROTATION> Rotating group CH2CH32 by    -41.81265898451973     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.18903320321584     
Qu       1952 E=      -59.2814578121 steps=  307 RMS= 0.91039E-04 Markov E=    -60.58546932     t=      270.9
 GROUPROTATION> Rotating group COO by     19.34201378102725     
 GROUPROTATION> Rotating group NH2 by    -8.605271353170831     
 GROUPROTATION> Rotating group 2CH2CH3 by     115.1374543061303     
Qu       1953 E=      -56.7301225302 steps=  242 RMS= 0.71558E-04 Markov E=    -59.28145781     t=      271.0
 GROUPROTATION> Rotating group COO by     174.9969419403793     
 GROUPROTATION> Rotating group AMIDE by    -174.9517325380075     
 GROUPROTATION> Rotating group CH2CH31 by    -37.41475811791943     
 GROUPROTATION> Rotating group 2CH2CH3 by    -135.4995800507743     
Qu       1954 E=      -63.7701915000 steps=  343 RMS= 0.87846E-04 Markov E=    -59.28145781     t=      271.2
 GROUPROTATION> Rotating group COO by     52.90860790082937     
 GROUPROTATION> Rotating group AMIDE by     113.0710820367716     
 GROUPROTATION> Rotating group CH2CH32 by     156.1018390018363     
 GROUPROTATION> Rotating group 2CH2CH3 by    -86.33745951501459     
Qu       1955 E=      -60.6897923061 steps=  331 RMS= 0.60474E-04 Markov E=    -63.77019150     t=      271.4
 GROUPROTATION> Rotating group NH2 by     82.99587740227587     
 GROUPROTATION> Rotating group AMIDE by    -161.1854416431138     
 GROUPROTATION> Rotating group CH2CH31 by    -17.62540152958698     
Qu       1956 E=      -60.5535715820 steps=  214 RMS= 0.46923E-04 Markov E=    -63.77019150     t=      271.5
 GROUPROTATION> Rotating group COO by     126.4124943501791     
 GROUPROTATION> Rotating group NH2 by     29.88866308811909     
Qu       1957 E=      -63.7701917936 steps=  217 RMS= 0.34786E-04 Markov E=    -63.77019150     t=      271.6
 GROUPROTATION> Rotating group NH2 by    -163.6689675873511     
 GROUPROTATION> Rotating group CH2CH32 by     2.897904361184174     
Qu       1958 E=      -64.2312211460 steps=  240 RMS= 0.41134E-04 Markov E=    -63.77019179     t=      271.8
 GROUPROTATION> Rotating group COO by    -57.70821634400987     
 GROUPROTATION> Rotating group NH2 by     157.1430940683561     
 GROUPROTATION> Rotating group AMIDE by    -141.4621883544787     
Qu       1959 E=      -61.7474181075 steps=  232 RMS= 0.16680E-04 Markov E=    -64.23122115     t=      271.9
 GROUPROTATION> Rotating group COO by    -61.34489362934487     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.1928498577865     
Qu       1960 E=      -61.7301842665 steps=  354 RMS= 0.93028E-04 Markov E=    -64.23122115     t=      272.1
 GROUPROTATION> Rotating group CH2CH32 by    -32.81556169327736     
 GROUPROTATION> Rotating group O2CH2CH3 by     34.64812086735969     
Qu       1961 E=      -61.7301842035 steps=  226 RMS= 0.61389E-04 Markov E=    -61.73018427     t=      272.2
 GROUPROTATION> Rotating group COO by    -60.10425536093566     
 GROUPROTATION> Rotating group NH2 by    -41.24925135790235     
 GROUPROTATION> Rotating group CH2CH31 by     94.54191532217646     
Qu       1962 E=      -61.7018483744 steps=  233 RMS= 0.55943E-04 Markov E=    -61.73018420     t=      272.3
 GROUPROTATION> Rotating group AMIDE by    -24.06942770250162     
 GROUPROTATION> Rotating group CH2CH31 by    -67.90023945857060     
Qu       1963 E=      -61.7301842675 steps=  247 RMS= 0.76095E-04 Markov E=    -61.70184837     t=      272.5
 GROUPROTATION> Rotating group NH2 by     111.9401742693382     
 GROUPROTATION> Rotating group AMIDE by    -60.84068680912191     
 GROUPROTATION> Rotating group CH2CH31 by    -64.73050016251109     
Qu       1964 E=      -61.5750240365 steps=  249 RMS= 0.73846E-04 Markov E=    -61.73018427     t=      272.6
 GROUPROTATION> Rotating group NH2 by     77.26322234526725     
 GROUPROTATION> Rotating group AMIDE by     143.1274269154540     
 GROUPROTATION> Rotating group 2CH2CH3 by     107.7978493759122     
Qu       1965 E=      -57.3308240821 steps=  238 RMS= 0.62892E-04 Markov E=    -61.57502404     t=      272.8
 GROUPROTATION> Rotating group COO by     20.26411346651640     
 GROUPROTATION> Rotating group NH2 by     28.36812527703210     
 GROUPROTATION> Rotating group O2CH2CH3 by    -148.5876294183188     
Qu       1966 E=      -58.6060062104 steps=  218 RMS= 0.97671E-04 Markov E=    -61.57502404     t=      272.9
 GROUPROTATION> Rotating group COO by    -27.40390745029162     
 GROUPROTATION> Rotating group NH2 by     64.37435616749708     
 GROUPROTATION> Rotating group CH2CH32 by    -18.24411132596163     
Qu       1967 E=      -61.5750240310 steps=  225 RMS= 0.31728E-04 Markov E=    -61.57502404     t=      273.0
 GROUPROTATION> Rotating group NH2 by    -53.18360591140774     
 GROUPROTATION> Rotating group AMIDE by    -59.24980715252952     
Qu       1968 E=      -62.3405989183 steps=  232 RMS= 0.79192E-04 Markov E=    -61.57502403     t=      273.1
 GROUPROTATION> Rotating group COO by     96.59262132736022     
 GROUPROTATION> Rotating group AMIDE by    -87.09115182778415     
 GROUPROTATION> Rotating group O2CH2CH3 by    -31.59606893750990     
Qu       1969 E=      -60.0154287574 steps=  295 RMS= 0.67925E-04 Markov E=    -62.34059892     t=      273.3
 GROUPROTATION> Rotating group O2CH2CH3 by    -53.75178928761432     
Qu       1970 E=      -62.3405990016 steps=  310 RMS= 0.88519E-04 Markov E=    -62.34059892     t=      273.5
 GROUPROTATION> Rotating group COO by    -138.4869500795700     
 GROUPROTATION> Rotating group NH2 by    -175.0024717338554     
 GROUPROTATION> Rotating group CH2CH31 by     161.4178937268323     
 GROUPROTATION> Rotating group O2CH2CH3 by    -179.0515035980848     
Qu       1971 E=      -63.0699752201 steps=  339 RMS= 0.60726E-04 Markov E=    -62.34059900     t=      273.7
 GROUPROTATION> Rotating group COO by    -103.9660544296578     
 GROUPROTATION> Rotating group NH2 by     27.99682520964305     
 GROUPROTATION> Rotating group AMIDE by     76.57278406796723     
 GROUPROTATION> Rotating group CH2CH32 by     81.30067933007211     
Qu       1972 E=      -62.0126172484 steps=  269 RMS= 0.41006E-04 Markov E=    -63.06997522     t=      273.8
 GROUPROTATION> Rotating group COO by     126.8128779728343     
 GROUPROTATION> Rotating group AMIDE by    -169.2401765462793     
Qu       1973 E=      -60.5535720905 steps=  218 RMS= 0.67635E-04 Markov E=    -63.06997522     t=      274.0
 GROUPROTATION> Rotating group AMIDE by    -172.7990188825890     
 GROUPROTATION> Rotating group CH2CH31 by    -51.88225952789172     
Qu       1974 E=      -60.5535716174 steps=  238 RMS= 0.32250E-04 Markov E=    -63.06997522     t=      274.1
 GROUPROTATION> Rotating group AMIDE by     117.5890521550593     
 GROUPROTATION> Rotating group CH2CH31 by    -158.5379480682711     
 GROUPROTATION> Rotating group CH2CH32 by    -152.2740620267152     
 GROUPROTATION> Rotating group O2CH2CH3 by     114.0980906704853     
Qu       1975 E=      -59.4759860849 steps=  256 RMS= 0.69830E-04 Markov E=    -63.06997522     t=      274.2
 GROUPROTATION> Rotating group COO by    -35.46860276535730     
 GROUPROTATION> Rotating group AMIDE by     100.0183474969980     
 GROUPROTATION> Rotating group 2CH2CH3 by    -150.6355491712770     
 GROUPROTATION> Rotating group O2CH2CH3 by    -174.4878574357973     
Qu       1976 E=      -57.9892500634 steps=  249 RMS= 0.71164E-04 Markov E=    -59.47598608     t=      274.4
 GROUPROTATION> Rotating group CH2CH31 by     118.7175750030633     
 GROUPROTATION> Rotating group O2CH2CH3 by     143.0331690970817     
Qu       1977 E=      -54.6668759384 steps=  227 RMS= 0.86923E-04 Markov E=    -59.47598608     t=      274.5
 GROUPROTATION> Rotating group NH2 by    -132.6485104567582     
 GROUPROTATION> Rotating group O2CH2CH3 by     160.4671432295295     
Qu       1978 E=      -58.6062562213 steps=  277 RMS= 0.96091E-04 Markov E=    -54.66687594     t=      274.6
 GROUPROTATION> Rotating group AMIDE by     27.66628316703685     
 GROUPROTATION> Rotating group CH2CH31 by     121.0821046454829     
 GROUPROTATION> Rotating group O2CH2CH3 by    -104.8701949573078     
Qu       1979 E=      -57.9601975105 steps=  230 RMS= 0.74761E-04 Markov E=    -58.60625622     t=      274.8
 GROUPROTATION> Rotating group CH2CH32 by    -48.73738659551829     
 GROUPROTATION> Rotating group 2CH2CH3 by     141.6293271586616     
Qu       1980 E=      -51.1032012180 steps=  204 RMS= 0.88033E-04 Markov E=    -57.96019751     t=      274.9
 GROUPROTATION> Rotating group NH2 by    -164.0563645826764     
 GROUPROTATION> Rotating group CH2CH31 by    -173.3587023812816     
Qu       1981 E=      -55.5575358210 steps=  221 RMS= 0.94114E-04 Markov E=    -57.96019751     t=      275.0
 GROUPROTATION> Rotating group COO by    -25.50802605560579     
 GROUPROTATION> Rotating group NH2 by    -162.3082174652679     
 GROUPROTATION> Rotating group AMIDE by     23.86570047648528     
 GROUPROTATION> Rotating group CH2CH31 by    -27.52342268206508     
Qu       1982 E=      -57.6130997847 steps=  193 RMS= 0.79989E-04 Markov E=    -57.96019751     t=      275.1
 GROUPROTATION> Rotating group COO by    -77.80623046954933     
 GROUPROTATION> Rotating group AMIDE by    -6.608922055742184     
Qu       1983 E=      -57.9601973341 steps=  217 RMS= 0.67215E-04 Markov E=    -57.96019751     t=      275.2
 GROUPROTATION> Rotating group COO by     10.15552918939349     
 GROUPROTATION> Rotating group NH2 by    -69.06181799041005     
 GROUPROTATION> Rotating group AMIDE by     94.89394243173378     
 GROUPROTATION> Rotating group CH2CH31 by    -139.7557715108835     
Qu       1984 E=      -59.1237403770 steps=  237 RMS= 0.95196E-04 Markov E=    -57.96019733     t=      275.4
 GROUPROTATION> Rotating group COO by     89.50114398714794     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.55453132385515     
 GROUPROTATION> Rotating group O2CH2CH3 by    -142.0040313549597     
Qu       1985 E=      -59.8032587693 steps=  247 RMS= 0.37005E-04 Markov E=    -59.12374038     t=      275.5
 GROUPROTATION> Rotating group COO by     54.91703434556217     
 GROUPROTATION> Rotating group NH2 by    -40.01362832348942     
Qu       1986 E=      -59.8032587471 steps=  217 RMS= 0.35037E-04 Markov E=    -59.80325877     t=      275.6
 GROUPROTATION> Rotating group CH2CH31 by    -10.94033147505689     
 GROUPROTATION> Rotating group CH2CH32 by    -142.7379750189099     
 GROUPROTATION> Rotating group O2CH2CH3 by    -11.21828494321813     
Qu       1987 E=      -61.7474409929 steps=  241 RMS= 0.30850E-04 Markov E=    -59.80325875     t=      275.8
 GROUPROTATION> Rotating group 2CH2CH3 by     161.9920300569592     
Qu       1988 E=      -59.0136712952 steps=  304 RMS= 0.56416E-04 Markov E=    -61.74744099     t=      275.9
 GROUPROTATION> Rotating group COO by    -20.56833595486774     
 GROUPROTATION> Rotating group NH2 by    -176.4183499578544     
 GROUPROTATION> Rotating group CH2CH32 by     153.4147562222015     
Qu       1989 E=      -58.7299272641 steps=  239 RMS= 0.44130E-04 Markov E=    -61.74744099     t=      276.1
 GROUPROTATION> Rotating group COO by    -39.63510245855191     
 GROUPROTATION> Rotating group NH2 by    -100.5782661033773     
 GROUPROTATION> Rotating group CH2CH31 by    -98.06220902387069     
 GROUPROTATION> Rotating group O2CH2CH3 by    -134.3687730245583     
Qu       1990 E=      -58.7285773187 steps=  247 RMS= 0.57199E-04 Markov E=    -61.74744099     t=      276.2
 GROUPROTATION> Rotating group COO by     8.067055486740333     
 GROUPROTATION> Rotating group CH2CH31 by     79.40689842194170     
Qu       1991 E=      -60.1659251247 steps=  230 RMS= 0.90071E-04 Markov E=    -61.74744099     t=      276.3
 GROUPROTATION> Rotating group COO by    -79.97614529581365     
 GROUPROTATION> Rotating group NH2 by    -24.96047670494237     
 GROUPROTATION> Rotating group AMIDE by    -65.11936249030695     
 GROUPROTATION> Rotating group CH2CH32 by    -178.0441998352346     
 GROUPROTATION> Rotating group 2CH2CH3 by     110.3383397774531     
 GROUPROTATION> Rotating group O2CH2CH3 by     109.0028723266133     
Qu       1992 E=      -58.5776882749 steps=  261 RMS= 0.34503E-04 Markov E=    -61.74744099     t=      276.5
 GROUPROTATION> Rotating group AMIDE by     33.99705749995542     
 GROUPROTATION> Rotating group CH2CH32 by     110.4843646585512     
Qu       1993 E=      -59.8032587689 steps=  243 RMS= 0.50204E-04 Markov E=    -61.74744099     t=      276.6
 GROUPROTATION> Rotating group NH2 by     25.21707818894505     
Qu       1994 E=      -61.7474406999 steps=  210 RMS= 0.62702E-04 Markov E=    -61.74744099     t=      276.7
 GROUPROTATION> Rotating group COO by     154.0621704062341     
 GROUPROTATION> Rotating group NH2 by     108.5677211348538     
Qu       1995 E=      -61.4382451986 steps=  205 RMS= 0.45912E-04 Markov E=    -61.74744070     t=      276.9
 GROUPROTATION> Rotating group COO by     99.61657174392997     
 GROUPROTATION> Rotating group NH2 by     61.79393080603703     
 GROUPROTATION> Rotating group CH2CH32 by     34.16558389011842     
Qu       1996 E=      -61.4382446133 steps=  210 RMS= 0.78436E-04 Markov E=    -61.43824520     t=      277.0
 GROUPROTATION> Rotating group CH2CH31 by     12.77041107897598     
 GROUPROTATION> Rotating group CH2CH32 by    -143.8877538986960     
Qu       1997 E=      -61.2238421984 steps=  218 RMS= 0.87048E-04 Markov E=    -61.43824461     t=      277.1
 GROUPROTATION> Rotating group COO by     108.6390144642903     
 GROUPROTATION> Rotating group NH2 by    -124.1687523044488     
Qu       1998 E=      -61.7301840707 steps=  219 RMS= 0.54961E-04 Markov E=    -61.22384220     t=      277.2
 GROUPROTATION> Rotating group COO by     30.32794802244718     
 GROUPROTATION> Rotating group NH2 by    -30.52712977236237     
 GROUPROTATION> Rotating group AMIDE by    -28.33330010209680     
 GROUPROTATION> Rotating group CH2CH31 by     150.1880093102313     
Qu       1999 E=      -61.7018483744 steps=  228 RMS= 0.46905E-04 Markov E=    -61.73018407     t=      277.3
 GROUPROTATION> Rotating group COO by     158.0460137291550     
 GROUPROTATION> Rotating group NH2 by    -53.41687571084398     
 GROUPROTATION> Rotating group CH2CH31 by     88.54556496629696     
 GROUPROTATION> Rotating group 2CH2CH3 by     9.213909657641857     
Qu       2000 E=      -62.3405982755 steps=  219 RMS= 0.54043E-04 Markov E=    -61.70184837     t=      277.5
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     137.4241406665171     
 GROUPROTATION> Rotating group NH2 by     79.30305047098263     
 GROUPROTATION> Rotating group AMIDE by     118.4025362906487     
 GROUPROTATION> Rotating group CH2CH32 by     94.35405258468107     
 GROUPROTATION> Rotating group 2CH2CH3 by    -110.3657545818700     
Qu       2001 E=      -61.9911841959 steps=  283 RMS= 0.94898E-04 Markov E=    -62.34059828     t=      277.7
 GROUPROTATION> Rotating group NH2 by    -92.64510944342166     
 GROUPROTATION> Rotating group AMIDE by     20.83038262714518     
 GROUPROTATION> Rotating group O2CH2CH3 by     55.73519161220185     
Qu       2002 E=      -62.7253740920 steps=  309 RMS= 0.49204E-04 Markov E=    -61.99118420     t=      277.8
 GROUPROTATION> Rotating group NH2 by     93.20339340406952     
Qu       2003 E=      -62.1701820123 steps=  209 RMS= 0.33921E-04 Markov E=    -62.72537409     t=      277.9
 GROUPROTATION> Rotating group CH2CH31 by     26.09127500506243     
Qu       2004 E=      -62.1701820969 steps=  231 RMS= 0.61563E-04 Markov E=    -62.17018201     t=      278.1
 GROUPROTATION> Rotating group NH2 by    -142.9869111322235     
 GROUPROTATION> Rotating group CH2CH31 by     50.72320388231380     
 GROUPROTATION> Rotating group O2CH2CH3 by     14.79998105989151     
Qu       2005 E=      -62.7253740908 steps=  248 RMS= 0.66859E-04 Markov E=    -62.17018210     t=      278.2
 GROUPROTATION> Rotating group CH2CH31 by     170.9414994119355     
Qu       2006 E=      -61.7474415117 steps=  219 RMS= 0.50924E-04 Markov E=    -62.72537409     t=      278.3
 GROUPROTATION> Rotating group 2CH2CH3 by     19.19977429292853     
Qu       2007 E=      -61.7474415875 steps=  228 RMS= 0.57146E-04 Markov E=    -61.74744151     t=      278.5
 GROUPROTATION> Rotating group NH2 by    -76.72366340247206     
 GROUPROTATION> Rotating group CH2CH32 by     15.71139190129275     
Qu       2008 E=      -60.7456291763 steps=  227 RMS= 0.25926E-04 Markov E=    -61.74744159     t=      278.6
 GROUPROTATION> Rotating group AMIDE by    -65.21343875225001     
 GROUPROTATION> Rotating group CH2CH32 by    -89.35882879673545     
 GROUPROTATION> Rotating group 2CH2CH3 by    -42.81517264281133     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.0125834690675     
Qu       2009 E=      -60.5499830664 steps=  255 RMS= 0.93945E-04 Markov E=    -60.74562918     t=      278.7
 GROUPROTATION> Rotating group COO by     105.3683013508081     
 GROUPROTATION> Rotating group CH2CH31 by     152.5636999794359     
 GROUPROTATION> Rotating group O2CH2CH3 by    -123.1658525152486     
Qu       2010 E=      -59.9298587713 steps=  305 RMS= 0.52375E-04 Markov E=    -60.74562918     t=      278.9
 GROUPROTATION> Rotating group COO by     33.11636711139329     
 GROUPROTATION> Rotating group NH2 by    -148.2986658013645     
Qu       2011 E=      -60.6082135732 steps=  185 RMS= 0.89099E-04 Markov E=    -59.92985877     t=      279.0
 GROUPROTATION> Rotating group CH2CH32 by    -103.7860943889873     
Qu       2012 E=      -63.0028008782 steps=  232 RMS= 0.58294E-04 Markov E=    -60.60821357     t=      279.1
 GROUPROTATION> Rotating group NH2 by     169.6566271088795     
 GROUPROTATION> Rotating group CH2CH31 by     8.687885781748506     
 GROUPROTATION> Rotating group CH2CH32 by    -10.40486981234780     
Qu       2013 E=      -62.3109239058 steps=  215 RMS= 0.50575E-04 Markov E=    -63.00280088     t=      279.2
 GROUPROTATION> Rotating group COO by     74.34375380822287     
 GROUPROTATION> Rotating group AMIDE by    -140.3743434894702     
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.68648720319736     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.0744244784537     
Qu       2014 E=      -59.2004705251 steps=  275 RMS= 0.55919E-04 Markov E=    -63.00280088     t=      279.4
 GROUPROTATION> Rotating group NH2 by    -57.14191000769864     
 GROUPROTATION> Rotating group AMIDE by    -98.47638392111112     
 GROUPROTATION> Rotating group O2CH2CH3 by    -52.48440612223347     
Qu       2015 E=      -63.4089884978 steps=  320 RMS= 0.66403E-04 Markov E=    -63.00280088     t=      279.6
 GROUPROTATION> Rotating group COO by     49.09402855468977     
 GROUPROTATION> Rotating group NH2 by     7.032229740376907     
 GROUPROTATION> Rotating group AMIDE by     140.6228301941578     
Qu       2016 E=      -60.7794911123 steps=  256 RMS= 0.27755E-04 Markov E=    -63.40898850     t=      279.7
 GROUPROTATION> Rotating group NH2 by     148.1120638165842     
 GROUPROTATION> Rotating group CH2CH31 by     170.6264728052728     
 GROUPROTATION> Rotating group CH2CH32 by     42.52508694151072     
 GROUPROTATION> Rotating group 2CH2CH3 by    -146.3929880174792     
Qu       2017 E=      -61.2899915078 steps=  331 RMS= 0.75213E-04 Markov E=    -63.40898850     t=      279.9
 GROUPROTATION> Rotating group AMIDE by     7.054482036083818     
 GROUPROTATION> Rotating group CH2CH31 by    -121.5800773006574     
 GROUPROTATION> Rotating group 2CH2CH3 by     103.1350787854709     
Qu       2018 E=      -61.7301836251 steps=  256 RMS= 0.59006E-04 Markov E=    -63.40898850     t=      280.1
 GROUPROTATION> Rotating group COO by     50.47847218775281     
 GROUPROTATION> Rotating group NH2 by    -3.108353310381489     
 GROUPROTATION> Rotating group AMIDE by    -169.7888290780198     
 GROUPROTATION> Rotating group O2CH2CH3 by    -77.53947696127952     
Qu       2019 E=      -60.7794910702 steps=  273 RMS= 0.94324E-04 Markov E=    -63.40898850     t=      280.2
 GROUPROTATION> Rotating group COO by    -178.4398867222140     
 GROUPROTATION> Rotating group NH2 by    -39.35570426200355     
 GROUPROTATION> Rotating group CH2CH31 by    -99.13266803235183     
Qu       2020 E=      -64.2312211456 steps=  218 RMS= 0.53204E-04 Markov E=    -63.40898850     t=      280.3
 GROUPROTATION> Rotating group COO by     30.12622293021765     
 GROUPROTATION> Rotating group NH2 by     110.4202349397196     
 GROUPROTATION> Rotating group CH2CH32 by    -176.2635284851929     
Qu       2021 E=      -60.5567185228 steps=  250 RMS= 0.49517E-04 Markov E=    -64.23122115     t=      280.5
 GROUPROTATION> Rotating group NH2 by     174.0258547661631     
 GROUPROTATION> Rotating group CH2CH31 by    -163.8776553656663     
 GROUPROTATION> Rotating group CH2CH32 by     83.41298333643836     
 GROUPROTATION> Rotating group 2CH2CH3 by    -155.5067158046253     
Qu       2022 E=      -56.8760877938 steps=  245 RMS= 0.38732E-04 Markov E=    -64.23122115     t=      280.6
 GROUPROTATION> Rotating group COO by     111.2913880737707     
 GROUPROTATION> Rotating group NH2 by     44.57002781891000     
 GROUPROTATION> Rotating group CH2CH32 by    -110.0226076643298     
Qu       2023 E=      -61.0995695290 steps=  225 RMS= 0.54118E-04 Markov E=    -64.23122115     t=      280.7
 GROUPROTATION> Rotating group COO by    -77.75918693911630     
 GROUPROTATION> Rotating group CH2CH31 by    -29.38244704551893     
Qu       2024 E=      -64.2312211460 steps=  237 RMS= 0.40279E-04 Markov E=    -64.23122115     t=      280.9
 GROUPROTATION> Rotating group NH2 by     100.3584399193584     
 GROUPROTATION> Rotating group 2CH2CH3 by    -59.78262843239936     
Qu       2025 E=      -63.7701918481 steps=  283 RMS= 0.39986E-04 Markov E=    -64.23122115     t=      281.0
 GROUPROTATION> Rotating group AMIDE by    -83.00667694660083     
 GROUPROTATION> Rotating group CH2CH32 by     106.2089790302140     
Qu       2026 E=      -60.5854699835 steps=  257 RMS= 0.43572E-04 Markov E=    -64.23122115     t=      281.2
 GROUPROTATION> Rotating group COO by    -143.9226543324044     
 GROUPROTATION> Rotating group NH2 by    -32.14832064452107     
 GROUPROTATION> Rotating group AMIDE by    -11.40907381206690     
 GROUPROTATION> Rotating group 2CH2CH3 by     158.1702135847118     
Qu       2027 E=      -61.7301836253 steps=  345 RMS= 0.78296E-04 Markov E=    -64.23122115     t=      281.4
 GROUPROTATION> Rotating group COO by    -77.77118318881506     
 GROUPROTATION> Rotating group NH2 by    -75.35994159689956     
 GROUPROTATION> Rotating group AMIDE by     30.25392327057426     
 GROUPROTATION> Rotating group O2CH2CH3 by    -82.98985939517738     
Qu       2028 E=      -60.5499831530 steps=  342 RMS= 0.81134E-04 Markov E=    -64.23122115     t=      281.6
 GROUPROTATION> Rotating group NH2 by    -119.5277400197836     
 GROUPROTATION> Rotating group AMIDE by    -151.0976037214128     
 GROUPROTATION> Rotating group CH2CH31 by     29.49474787417153     
Qu       2029 E=      -60.5535722306 steps=  211 RMS= 0.42767E-04 Markov E=    -64.23122115     t=      281.7
 GROUPROTATION> Rotating group COO by     166.3930257968838     
 GROUPROTATION> Rotating group NH2 by     118.3781348836178     
 GROUPROTATION> Rotating group AMIDE by     120.7327623994938     
 GROUPROTATION> Rotating group CH2CH31 by     100.7908024336768     
 GROUPROTATION> Rotating group CH2CH32 by    -98.40564286807412     
Qu       2030 E=      -60.2314906666 steps=  260 RMS= 0.28642E-04 Markov E=    -64.23122115     t=      281.8
 GROUPROTATION> Rotating group COO by     79.31066408403927     
 GROUPROTATION> Rotating group NH2 by    -119.5229988418861     
 GROUPROTATION> Rotating group AMIDE by    -39.09450245088434     
 GROUPROTATION> Rotating group CH2CH31 by     109.3309832553710     
 GROUPROTATION> Rotating group CH2CH32 by    -169.6309337901236     
 GROUPROTATION> Rotating group O2CH2CH3 by    -174.2739203165335     
Qu       2031 E=      -59.3047639118 steps=  240 RMS= 0.12738E-04 Markov E=    -64.23122115     t=      282.0
 GROUPROTATION> Rotating group NH2 by     135.9688326652152     
 GROUPROTATION> Rotating group AMIDE by     119.2097184880394     
 GROUPROTATION> Rotating group CH2CH32 by    -109.6184849244413     
Qu       2032 E=      -58.6062566756 steps=  244 RMS= 0.22484E-04 Markov E=    -64.23122115     t=      282.1
 GROUPROTATION> Rotating group NH2 by    -83.90884872177791     
 GROUPROTATION> Rotating group CH2CH31 by    -93.59713880852993     
 GROUPROTATION> Rotating group CH2CH32 by    -112.2142492298562     
 GROUPROTATION> Rotating group 2CH2CH3 by    -89.04209351971265     
Qu       2033 E=      -60.3838098381 steps=  296 RMS= 0.85629E-04 Markov E=    -64.23122115     t=      282.3
 GROUPROTATION> Rotating group COO by     37.98589087474794     
 GROUPROTATION> Rotating group CH2CH32 by     47.31010179431420     
Qu       2034 E=      -64.2312211456 steps=  235 RMS= 0.79579E-04 Markov E=    -64.23122115     t=      282.4
 GROUPROTATION> Rotating group COO by    -124.9199474897411     
 GROUPROTATION> Rotating group NH2 by    -80.29141719404981     
 GROUPROTATION> Rotating group CH2CH31 by     98.15005918115389     
Qu       2035 E=      -62.3109241335 steps=  287 RMS= 0.82509E-04 Markov E=    -64.23122115     t=      282.6
 GROUPROTATION> Rotating group NH2 by    -69.35705190760777     
 GROUPROTATION> Rotating group CH2CH31 by    -145.9311810675274     
Qu       2036 E=      -62.4392340602 steps=  267 RMS= 0.34924E-04 Markov E=    -64.23122115     t=      282.7
 GROUPROTATION> Rotating group COO by     21.02434778926371     
 GROUPROTATION> Rotating group NH2 by    -137.6567148666674     
 GROUPROTATION> Rotating group AMIDE by    -24.12467115950374     
 GROUPROTATION> Rotating group O2CH2CH3 by     91.15977843789594     
Qu       2037 E=      -60.6039566421 steps=  237 RMS= 0.48113E-04 Markov E=    -64.23122115     t=      282.9
 GROUPROTATION> Rotating group COO by    -140.2312795241419     
 GROUPROTATION> Rotating group CH2CH32 by    -84.07728447345468     
 GROUPROTATION> Rotating group O2CH2CH3 by     130.4575589533311     
Qu       2038 E=      -58.1282749785 steps=  206 RMS= 0.57694E-04 Markov E=    -60.60395664     t=      283.0
 GROUPROTATION> Rotating group NH2 by     61.25712122283612     
 GROUPROTATION> Rotating group AMIDE by    -62.76246811044862     
 GROUPROTATION> Rotating group CH2CH31 by    -163.1736431480289     
Qu       2039 E=      -62.3405990025 steps=  247 RMS= 0.58325E-04 Markov E=    -60.60395664     t=      283.1
 GROUPROTATION> Rotating group AMIDE by     109.2211331193173     
 GROUPROTATION> Rotating group 2CH2CH3 by     55.53593033167461     
Qu       2040 E=      -61.2582819188 steps=  254 RMS= 0.97073E-04 Markov E=    -62.34059900     t=      283.3
 GROUPROTATION> Rotating group CH2CH32 by    -147.3643336798641     
Qu       2041 E=      -63.2946147102 steps=  240 RMS= 0.42776E-04 Markov E=    -61.25828192     t=      283.4
 GROUPROTATION> Rotating group COO by     77.75561284792741     
 GROUPROTATION> Rotating group CH2CH32 by     154.3339491487616     
 GROUPROTATION> Rotating group 2CH2CH3 by    -8.184682238362342     
Qu       2042 E=      -62.3405989447 steps=  230 RMS= 0.92763E-04 Markov E=    -63.29461471     t=      283.5
 GROUPROTATION> Rotating group AMIDE by     130.7225278793964     
 GROUPROTATION> Rotating group O2CH2CH3 by    -72.61289996854987     
Qu       2043 E=      -60.6642809754 steps=  275 RMS= 0.80425E-04 Markov E=    -62.34059894     t=      283.7
 GROUPROTATION> Rotating group CH2CH31 by     29.39349890915198     
 GROUPROTATION> Rotating group 2CH2CH3 by    -128.1591217012147     
 GROUPROTATION> Rotating group O2CH2CH3 by    -173.6649925755663     
Qu       2044 E=      -60.1298404989 steps=  257 RMS= 0.33541E-04 Markov E=    -62.34059894     t=      283.8
 GROUPROTATION> Rotating group COO by    -166.2814985680524     
 GROUPROTATION> Rotating group NH2 by    -12.30645159305603     
 GROUPROTATION> Rotating group AMIDE by    -10.43104668358131     
 GROUPROTATION> Rotating group CH2CH31 by     101.4573785849339     
Qu       2045 E=      -61.7301836261 steps=  222 RMS= 0.47140E-04 Markov E=    -62.34059894     t=      283.9
 GROUPROTATION> Rotating group NH2 by     142.5012816534506     
 GROUPROTATION> Rotating group CH2CH31 by     110.5147755066425     
 GROUPROTATION> Rotating group CH2CH32 by    -101.4950385479448     
Qu       2046 E=      -59.4072097362 steps=  246 RMS= 0.50980E-04 Markov E=    -62.34059894     t=      284.1
 GROUPROTATION> Rotating group COO by    -53.40934485459162     
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.81770575219536     
Qu       2047 E=      -62.3405989370 steps=  211 RMS= 0.60100E-04 Markov E=    -62.34059894     t=      284.2
 GROUPROTATION> Rotating group COO by    -170.0266469078684     
 GROUPROTATION> Rotating group NH2 by     136.3362367432225     
 GROUPROTATION> Rotating group AMIDE by     131.9052346355883     
 GROUPROTATION> Rotating group CH2CH32 by     157.4244301038376     
 GROUPROTATION> Rotating group O2CH2CH3 by    -115.2799132323744     
Qu       2048 E=      -59.7578176232 steps=  249 RMS= 0.34199E-04 Markov E=    -62.34059894     t=      284.3
 GROUPROTATION> Rotating group COO by     40.05654278538678     
 GROUPROTATION> Rotating group NH2 by    -70.13355937863915     
 GROUPROTATION> Rotating group CH2CH31 by     153.0735630505841     
 GROUPROTATION> Rotating group O2CH2CH3 by     171.9957042754772     
Qu       2049 E=      -61.6336624628 steps=  316 RMS= 0.86160E-04 Markov E=    -62.34059894     t=      284.5
 GROUPROTATION> Rotating group COO by    -132.6906426140731     
 GROUPROTATION> Rotating group CH2CH31 by     48.19156917906136     
 GROUPROTATION> Rotating group CH2CH32 by     23.90175314621962     
Qu       2050 E=      -61.6336620340 steps=  218 RMS= 0.49304E-04 Markov E=    -61.63366246     t=      284.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -89.40610447813326     
 GROUPROTATION> Rotating group AMIDE by    -16.88356502860368     
 GROUPROTATION> Rotating group CH2CH31 by     164.5589882542776     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.7672398326418     
Qu       2051 E=      -55.7878140366 steps=  193 RMS= 0.95278E-04 Markov E=    -61.63366203     t=      284.8
 GROUPROTATION> Rotating group CH2CH31 by     94.86973033575404     
Qu       2052 E=      -61.0127083348 steps=  228 RMS= 0.32320E-04 Markov E=    -61.63366203     t=      284.9
 GROUPROTATION> Rotating group NH2 by    -32.64180143820928     
 GROUPROTATION> Rotating group CH2CH32 by     82.71579682144443     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.0974125621032     
Qu       2053 E=      -55.3059149940 steps=  280 RMS= 0.42477E-04 Markov E=    -61.01270833     t=      285.0
 GROUPROTATION> Rotating group 2CH2CH3 by    -32.49317300662749     
 GROUPROTATION> Rotating group O2CH2CH3 by    -135.5083759184559     
Qu       2054 E=      -63.4089884989 steps=  228 RMS= 0.24367E-04 Markov E=    -61.01270833     t=      285.2
 GROUPROTATION> Rotating group COO by    -37.35637567246606     
 GROUPROTATION> Rotating group NH2 by     97.54381637652558     
 GROUPROTATION> Rotating group O2CH2CH3 by     61.30856480229586     
Qu       2055 E=      -63.0028006333 steps=  253 RMS= 0.76106E-04 Markov E=    -63.40898850     t=      285.3
 GROUPROTATION> Rotating group COO by    -32.20361129692348     
 GROUPROTATION> Rotating group AMIDE by     79.02640933054447     
 GROUPROTATION> Rotating group CH2CH31 by    -166.0766843980957     
Qu       2056 E=      -63.7701914991 steps=  274 RMS= 0.82546E-04 Markov E=    -63.00280063     t=      285.5
 GROUPROTATION> Rotating group COO by    -177.5586640062172     
 GROUPROTATION> Rotating group CH2CH32 by     162.9112346341116     
Qu       2057 E=      -62.7234701779 steps=  219 RMS= 0.46961E-04 Markov E=    -63.77019150     t=      285.6
 GROUPROTATION> Rotating group COO by     2.427703528988419     
 GROUPROTATION> Rotating group NH2 by    -150.1950545287092     
 GROUPROTATION> Rotating group CH2CH31 by     3.664486210933457     
 GROUPROTATION> Rotating group CH2CH32 by    -46.34579283307833     
Qu       2058 E=      -63.1438189144 steps=  234 RMS= 0.65876E-04 Markov E=    -62.72347018     t=      285.7
 GROUPROTATION> Rotating group COO by     90.19834947934453     
 GROUPROTATION> Rotating group NH2 by    -62.38430706443010     
 GROUPROTATION> Rotating group AMIDE by     156.4226626603091     
 GROUPROTATION> Rotating group CH2CH31 by     72.78928623923875     
 GROUPROTATION> Rotating group CH2CH32 by     160.7203958844614     
Qu       2059 E=      -59.0109428385 steps=  244 RMS= 0.79156E-04 Markov E=    -63.14381891     t=      285.8
 GROUPROTATION> Rotating group NH2 by     115.3071480364503     
 GROUPROTATION> Rotating group AMIDE by     134.4060135246584     
 GROUPROTATION> Rotating group CH2CH32 by    -62.21387826566257     
Qu       2060 E=      -61.7474181066 steps=  256 RMS= 0.74526E-04 Markov E=    -63.14381891     t=      286.0
 GROUPROTATION> Rotating group COO by     170.3034052317952     
 GROUPROTATION> Rotating group NH2 by     101.0033519118601     
Qu       2061 E=      -60.5535715515 steps=  216 RMS= 0.62958E-04 Markov E=    -61.74741811     t=      286.1
 GROUPROTATION> Rotating group NH2 by     54.47044878733431     
 GROUPROTATION> Rotating group 2CH2CH3 by    -54.29848213362560     
 GROUPROTATION> Rotating group O2CH2CH3 by     54.58434978302450     
Qu       2062 E=      -61.7474181056 steps=  252 RMS= 0.84031E-04 Markov E=    -61.74741811     t=      286.3
 GROUPROTATION> Rotating group NH2 by    -36.92962583657509     
 GROUPROTATION> Rotating group AMIDE by     149.1535484147240     
Qu       2063 E=      -63.7701917583 steps=  220 RMS= 0.81072E-04 Markov E=    -61.74741811     t=      286.4
 GROUPROTATION> Rotating group NH2 by    -128.0019945903574     
 GROUPROTATION> Rotating group 2CH2CH3 by     137.9691238343412     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.5517992335519     
Qu       2064 E=      -58.5776889432 steps=  260 RMS= 0.90264E-04 Markov E=    -63.77019176     t=      286.5
 GROUPROTATION> Rotating group COO by     135.1035248218957     
 GROUPROTATION> Rotating group NH2 by     125.8452257931742     
 GROUPROTATION> Rotating group AMIDE by    -103.8576489129541     
 GROUPROTATION> Rotating group CH2CH31 by    -179.7218134855501     
 GROUPROTATION> Rotating group 2CH2CH3 by    -153.4143618852368     
Qu       2065 E=      -57.1212993936 steps=  301 RMS= 0.86640E-04 Markov E=    -63.77019176     t=      286.7
 GROUPROTATION> Rotating group NH2 by    -103.6132157850275     
 GROUPROTATION> Rotating group AMIDE by     119.9931577757237     
Qu       2066 E=      -61.6490007830 steps=  234 RMS= 0.50310E-04 Markov E=    -63.77019176     t=      286.8
 GROUPROTATION> Rotating group NH2 by     112.7140360108754     
 GROUPROTATION> Rotating group CH2CH32 by    -144.2015036971669     
 GROUPROTATION> Rotating group O2CH2CH3 by    -167.0430583299351     
Qu       2067 E=      -57.0066418696 steps=  237 RMS= 0.63184E-04 Markov E=    -63.77019176     t=      287.0
 GROUPROTATION> Rotating group NH2 by    -2.139358410453780     
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.90166567711354     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.8642128987130     
Qu       2068 E=      -61.2238430691 steps=  295 RMS= 0.51795E-04 Markov E=    -63.77019176     t=      287.1
 GROUPROTATION> Rotating group COO by     81.89356743815583     
 GROUPROTATION> Rotating group CH2CH31 by     96.55934169090921     
 GROUPROTATION> Rotating group O2CH2CH3 by    -44.32661587602399     
Qu       2069 E=      -63.0028011969 steps=  277 RMS= 0.46207E-04 Markov E=    -63.77019176     t=      287.3
 GROUPROTATION> Rotating group COO by    -48.08862017828521     
 GROUPROTATION> Rotating group NH2 by    -127.3108554374746     
 GROUPROTATION> Rotating group CH2CH32 by    -124.3025720158441     
 GROUPROTATION> Rotating group 2CH2CH3 by     13.21600925153459     
Qu       2070 E=      -62.7610914308 steps=  248 RMS= 0.87391E-04 Markov E=    -63.00280120     t=      287.4
 GROUPROTATION> Rotating group COO by    -67.35075318792305     
 GROUPROTATION> Rotating group CH2CH32 by    -11.90080280635605     
 GROUPROTATION> Rotating group 2CH2CH3 by    -78.10020667545152     
Qu       2071 E=      -62.7610913579 steps=  281 RMS= 0.90444E-04 Markov E=    -62.76109143     t=      287.6
 GROUPROTATION> Rotating group NH2 by    -151.0509003547677     
 GROUPROTATION> Rotating group CH2CH32 by    -135.0201320049271     
Qu       2072 E=      -59.6733798500 steps=  263 RMS= 0.74663E-04 Markov E=    -62.76109136     t=      287.7
 GROUPROTATION> Rotating group COO by    -9.214075739225143     
 GROUPROTATION> Rotating group NH2 by     171.7261494371608     
 GROUPROTATION> Rotating group AMIDE by     134.0479270337881     
Qu       2073 E=      -60.2314911040 steps=  246 RMS= 0.88966E-04 Markov E=    -62.76109136     t=      287.9
 GROUPROTATION> Rotating group NH2 by     63.71582672806559     
Qu       2074 E=      -62.3814038721 steps=  254 RMS= 0.61268E-04 Markov E=    -62.76109136     t=      288.0
 GROUPROTATION> Rotating group COO by     160.3712513523148     
 GROUPROTATION> Rotating group NH2 by     8.779323431487711     
 GROUPROTATION> Rotating group CH2CH32 by     68.33649056934894     
Qu       2075 E=      -63.0028008787 steps=  236 RMS= 0.35575E-04 Markov E=    -62.38140387     t=      288.2
 GROUPROTATION> Rotating group NH2 by     165.3272851418175     
 GROUPROTATION> Rotating group CH2CH31 by     124.9540510752747     
 GROUPROTATION> Rotating group CH2CH32 by     52.52560596816782     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.4384350914564     
 GROUPROTATION> Rotating group O2CH2CH3 by    -72.58465615094339     
Qu       2076 E=      -59.5808081661 steps=  362 RMS= 0.77939E-04 Markov E=    -63.00280088     t=      288.4
 GROUPROTATION> Rotating group COO by     144.8795909184816     
Qu       2077 E=      -63.0028009383 steps=  199 RMS= 0.83389E-04 Markov E=    -63.00280088     t=      288.5
 GROUPROTATION> Rotating group COO by     27.53528564036285     
 GROUPROTATION> Rotating group NH2 by    -67.56126074365802     
 GROUPROTATION> Rotating group CH2CH31 by    -179.4756171136561     
 GROUPROTATION> Rotating group 2CH2CH3 by    -106.7580905258432     
 GROUPROTATION> Rotating group O2CH2CH3 by    -3.397127051725093     
Qu       2078 E=      -59.0529259790 steps=  247 RMS= 0.41057E-04 Markov E=    -63.00280094     t=      288.6
 GROUPROTATION> Rotating group COO by     85.32572890997157     
 GROUPROTATION> Rotating group NH2 by     132.7411079939775     
 GROUPROTATION> Rotating group CH2CH31 by    -58.05473551044709     
Qu       2079 E=      -62.3109246514 steps=  254 RMS= 0.46987E-04 Markov E=    -63.00280094     t=      288.8
 GROUPROTATION> Rotating group NH2 by    -12.44718185233972     
 GROUPROTATION> Rotating group CH2CH32 by     19.13585055059913     
Qu       2080 E=      -62.3109238658 steps=  209 RMS= 0.83262E-04 Markov E=    -62.31092465     t=      288.9
 GROUPROTATION> Rotating group COO by    -62.15264425262386     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.1925636209469     
Qu       2081 E=      -59.9380272337 steps=  240 RMS= 0.50796E-04 Markov E=    -62.31092387     t=      289.0
 GROUPROTATION> Rotating group COO by     18.93525597990038     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.60275284519373     
Qu       2082 E=      -59.9380272337 steps=  319 RMS= 0.51079E-04 Markov E=    -59.93802723     t=      289.2
 GROUPROTATION> Rotating group COO by     5.742872699356667     
 GROUPROTATION> Rotating group AMIDE by     27.45734351389583     
 GROUPROTATION> Rotating group CH2CH32 by    -173.7428551109522     
 GROUPROTATION> Rotating group 2CH2CH3 by    -105.9401538585906     
Qu       2083 E=      -52.9906762558 steps=  246 RMS= 0.93438E-04 Markov E=    -59.93802723     t=      289.3
 GROUPROTATION> Rotating group NH2 by     54.68450543463940     
 GROUPROTATION> Rotating group AMIDE by     30.60757809782568     
 GROUPROTATION> Rotating group CH2CH32 by    -145.7383624515675     
 GROUPROTATION> Rotating group O2CH2CH3 by    -94.74985736126615     
Qu       2084 E=      -61.9845353413 steps=  271 RMS= 0.46125E-04 Markov E=    -59.93802723     t=      289.5
 GROUPROTATION> Rotating group COO by    -23.66501195323142     
 GROUPROTATION> Rotating group NH2 by    -177.0948913902362     
 GROUPROTATION> Rotating group CH2CH31 by     39.28753500709517     
Qu       2085 E=      -60.9863346652 steps=  229 RMS= 0.95293E-04 Markov E=    -61.98453534     t=      289.6
 GROUPROTATION> Rotating group COO by     174.7789887125147     
 GROUPROTATION> Rotating group CH2CH31 by    -66.40204482794761     
 GROUPROTATION> Rotating group 2CH2CH3 by     11.00307539526177     
Qu       2086 E=      -59.7983371851 steps=  239 RMS= 0.69679E-04 Markov E=    -61.98453534     t=      289.8
 GROUPROTATION> Rotating group NH2 by    -60.11294985195442     
 GROUPROTATION> Rotating group AMIDE by    -161.4732134552831     
 GROUPROTATION> Rotating group CH2CH32 by     86.00104231304573     
Qu       2087 E=      -59.0709518253 steps=  218 RMS= 0.32962E-04 Markov E=    -61.98453534     t=      289.9
 GROUPROTATION> Rotating group COO by     131.9487042231341     
 GROUPROTATION> Rotating group AMIDE by     146.6545780768953     
Qu       2088 E=      -59.2869281156 steps=  227 RMS= 0.42587E-04 Markov E=    -61.98453534     t=      290.0
 GROUPROTATION> Rotating group COO by     100.5108513790886     
 GROUPROTATION> Rotating group AMIDE by    -89.00530483390315     
 GROUPROTATION> Rotating group 2CH2CH3 by    -164.8820305085732     
Qu       2089 E=      -62.7610909559 steps=  294 RMS= 0.46852E-04 Markov E=    -61.98453534     t=      290.2
 GROUPROTATION> Rotating group NH2 by     29.37627441315128     
 GROUPROTATION> Rotating group 2CH2CH3 by    -90.61350985123957     
Qu       2090 E=      -62.7610909555 steps=  350 RMS= 0.55818E-04 Markov E=    -62.76109096     t=      290.4
 GROUPROTATION> Rotating group NH2 by    -7.248471685230715     
 GROUPROTATION> Rotating group CH2CH31 by    -107.6269225258243     
 GROUPROTATION> Rotating group CH2CH32 by    -169.2265668607261     
Qu       2091 E=      -63.1438184221 steps=  241 RMS= 0.45972E-04 Markov E=    -62.76109096     t=      290.5
 GROUPROTATION> Rotating group NH2 by     15.78642937403135     
 GROUPROTATION> Rotating group CH2CH32 by    -45.14207721023140     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.2711368650170     
Qu       2092 E=      -61.7474409908 steps=  273 RMS= 0.94496E-04 Markov E=    -63.14381842     t=      290.7
 GROUPROTATION> Rotating group COO by    -153.9614261742120     
 GROUPROTATION> Rotating group CH2CH31 by    -102.2467922876763     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.85373983320309     
Qu       2093 E=      -62.7253733853 steps=  219 RMS= 0.95684E-04 Markov E=    -61.74744099     t=      290.8
 GROUPROTATION> Rotating group NH2 by    -84.37664064132844     
 GROUPROTATION> Rotating group AMIDE by     162.9783798461523     
 GROUPROTATION> Rotating group CH2CH31 by     48.80105394603496     
Qu       2094 E=      -59.0107270772 steps=  246 RMS= 0.64258E-04 Markov E=    -62.72537339     t=      290.9
 GROUPROTATION> Rotating group COO by    -133.9414404495810     
 GROUPROTATION> Rotating group NH2 by    -133.4686747366970     
 GROUPROTATION> Rotating group CH2CH31 by     78.31627608205852     
 GROUPROTATION> Rotating group CH2CH32 by    -68.05207061878595     
 GROUPROTATION> Rotating group 2CH2CH3 by     58.71703288320121     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.49607946038529     
Qu       2095 E=      -57.9250695742 steps=  250 RMS= 0.71261E-04 Markov E=    -62.72537339     t=      291.1
 GROUPROTATION> Rotating group NH2 by    -120.9639178845865     
 GROUPROTATION> Rotating group AMIDE by    -49.84720618337585     
 GROUPROTATION> Rotating group 2CH2CH3 by    -24.18169573273309     
Qu       2096 E=      -61.5886227194 steps=  240 RMS= 0.35089E-04 Markov E=    -62.72537339     t=      291.2
 GROUPROTATION> Rotating group NH2 by     42.77970695998295     
 GROUPROTATION> Rotating group O2CH2CH3 by    -166.3240903398265     
Qu       2097 E=      -59.8403471252 steps=  217 RMS= 0.39429E-04 Markov E=    -62.72537339     t=      291.3
 GROUPROTATION> Rotating group COO by    -73.50054464817974     
 GROUPROTATION> Rotating group NH2 by   -7.2940777237844312E-002
 GROUPROTATION> Rotating group 2CH2CH3 by    -28.21476631655855     
 GROUPROTATION> Rotating group O2CH2CH3 by     131.5525857514095     
Qu       2098 E=      -60.9983596831 steps=  243 RMS= 0.82261E-04 Markov E=    -62.72537339     t=      291.5
 GROUPROTATION> Rotating group NH2 by     161.8711646813383     
 GROUPROTATION> Rotating group CH2CH31 by    -131.6629930941821     
Qu       2099 E=      -59.8886524813 steps=  229 RMS= 0.26362E-04 Markov E=    -62.72537339     t=      291.6
 GROUPROTATION> Rotating group CH2CH31 by    -22.78776607005064     
 GROUPROTATION> Rotating group CH2CH32 by    -51.82804948041029     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.1451238078511     
Qu       2100 E=      -59.1341287181 steps=  211 RMS= 0.81533E-04 Markov E=    -62.72537339     t=      291.7
Acceptance ratio for previous     50 steps=  0.5000  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -69.71116793722798     
 GROUPROTATION> Rotating group 2CH2CH3 by    -158.1393462792154     
Qu       2101 E=      -59.5808090775 steps=  399 RMS= 0.95421E-04 Markov E=    -62.72537339     t=      292.0
 GROUPROTATION> Rotating group CH2CH31 by    -153.6637645091335     
 GROUPROTATION> Rotating group CH2CH32 by    -61.83803160557799     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.10063538217026     
Qu       2102 E=      -60.1421750891 steps=  247 RMS= 0.99748E-04 Markov E=    -62.72537339     t=      292.1
 GROUPROTATION> Rotating group COO by    -130.5393715296379     
 GROUPROTATION> Rotating group AMIDE by    -94.11783489836807     
 GROUPROTATION> Rotating group CH2CH32 by     160.2002434722713     
 GROUPROTATION> Rotating group O2CH2CH3 by    -102.8063512900499     
Qu       2103 E=      -59.9411307840 steps=  264 RMS= 0.60893E-04 Markov E=    -62.72537339     t=      292.3
 GROUPROTATION> Rotating group COO by     10.56724943746405     
 GROUPROTATION> Rotating group NH2 by     83.15554679215420     
 GROUPROTATION> Rotating group AMIDE by     66.72002449258289     
 GROUPROTATION> Rotating group O2CH2CH3 by     8.572278245481737     
Qu       2104 E=      -62.1701820964 steps=  255 RMS= 0.70191E-04 Markov E=    -62.72537339     t=      292.4
 GROUPROTATION> Rotating group COO by    -25.58204213579202     
 GROUPROTATION> Rotating group NH2 by    -127.2457485681434     
 GROUPROTATION> Rotating group CH2CH32 by    -8.858568278635445     
 GROUPROTATION> Rotating group 2CH2CH3 by     151.3440939583825     
Qu       2105 E=      -59.5808090786 steps=  260 RMS= 0.74406E-04 Markov E=    -62.72537339     t=      292.6
 GROUPROTATION> Rotating group COO by    0.5456707201774513     
 GROUPROTATION> Rotating group AMIDE by     170.9940163968054     
Qu       2106 E=      -60.0479977817 steps=  221 RMS= 0.49037E-04 Markov E=    -62.72537339     t=      292.7
 GROUPROTATION> Rotating group COO by     59.64572117847416     
 GROUPROTATION> Rotating group O2CH2CH3 by   -0.9137359549452317     
Qu       2107 E=      -62.7253740391 steps=  226 RMS= 0.73840E-04 Markov E=    -62.72537339     t=      292.8
 GROUPROTATION> Rotating group NH2 by     42.36568571995306     
Qu       2108 E=      -62.7253740920 steps=  220 RMS= 0.59920E-04 Markov E=    -62.72537404     t=      292.9
 GROUPROTATION> Rotating group NH2 by    -110.8025200469405     
 GROUPROTATION> Rotating group CH2CH32 by     77.38379383584881     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.238777060961326     
Qu       2109 E=      -62.1528780674 steps=  227 RMS= 0.30825E-04 Markov E=    -62.72537409     t=      293.0
 GROUPROTATION> Rotating group COO by     48.86114034722979     
 GROUPROTATION> Rotating group NH2 by     10.88564264779555     
 GROUPROTATION> Rotating group 2CH2CH3 by    -138.0032479218007     
Qu       2110 E=      -61.6564516220 steps=  274 RMS= 0.64631E-04 Markov E=    -62.15287807     t=      293.2
 GROUPROTATION> Rotating group COO by    -11.46387242816703     
 GROUPROTATION> Rotating group NH2 by    -178.6069394844891     
 GROUPROTATION> Rotating group AMIDE by    -80.56415530066063     
 GROUPROTATION> Rotating group CH2CH31 by    -82.33341656799071     
 GROUPROTATION> Rotating group 2CH2CH3 by    -5.120345438430869     
Qu       2111 E=      -62.7610914327 steps=  253 RMS= 0.75988E-04 Markov E=    -61.65645162     t=      293.3
 GROUPROTATION> Rotating group COO by    -32.20993567000405     
 GROUPROTATION> Rotating group NH2 by    -161.3878124669313     
 GROUPROTATION> Rotating group CH2CH31 by     82.24808846003879     
 GROUPROTATION> Rotating group CH2CH32 by    -118.1675326472173     
Qu       2112 E=      -59.9298593847 steps=  292 RMS= 0.77953E-04 Markov E=    -62.76109143     t=      293.5
 GROUPROTATION> Rotating group COO by     178.4756381310281     
 GROUPROTATION> Rotating group NH2 by     65.28302587979489     
 GROUPROTATION> Rotating group CH2CH32 by     44.71984970923017     
 GROUPROTATION> Rotating group 2CH2CH3 by     116.4801403935914     
Qu       2113 E=      -61.6797598435 steps=  288 RMS= 0.45027E-04 Markov E=    -62.76109143     t=      293.7
 GROUPROTATION> Rotating group COO by    -147.2547365161229     
 GROUPROTATION> Rotating group 2CH2CH3 by     150.9219661572025     
Qu       2114 E=      -58.8005737997 steps=  321 RMS= 0.57593E-04 Markov E=    -62.76109143     t=      293.9
 GROUPROTATION> Rotating group NH2 by    -32.74006668539093     
 GROUPROTATION> Rotating group CH2CH31 by     90.71478305361727     
Qu       2115 E=      -62.6408162858 steps=  244 RMS= 0.93559E-04 Markov E=    -62.76109143     t=      294.0
 GROUPROTATION> Rotating group COO by     50.51323044453448     
 GROUPROTATION> Rotating group CH2CH32 by     174.5825272789188     
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.81800967303935     
Qu       2116 E=      -60.9183789052 steps=  283 RMS= 0.73768E-04 Markov E=    -62.64081629     t=      294.2
 GROUPROTATION> Rotating group COO by    -175.4370055950338     
 GROUPROTATION> Rotating group NH2 by    -94.14437663969380     
 GROUPROTATION> Rotating group AMIDE by    -110.5455424342376     
 GROUPROTATION> Rotating group CH2CH31 by    -30.83534153652091     
Qu       2117 E=      -58.8495046253 steps=  228 RMS= 0.73906E-04 Markov E=    -62.64081629     t=      294.3
 GROUPROTATION> Rotating group COO by    -159.2768107082466     
 GROUPROTATION> Rotating group NH2 by     24.12285035111376     
 GROUPROTATION> Rotating group CH2CH31 by    -138.5185868105243     
 GROUPROTATION> Rotating group CH2CH32 by    -47.31253711720291     
Qu       2118 E=      -62.7610909550 steps=  260 RMS= 0.57392E-04 Markov E=    -62.64081629     t=      294.4
 GROUPROTATION> Rotating group COO by     164.5444533174555     
 GROUPROTATION> Rotating group NH2 by     30.14070183390956     
 GROUPROTATION> Rotating group AMIDE by     29.14721318398736     
 GROUPROTATION> Rotating group CH2CH32 by    -133.4583752856975     
 GROUPROTATION> Rotating group 2CH2CH3 by    -83.61045547171052     
Qu       2119 E=      -60.7296733544 steps=  337 RMS= 0.51652E-04 Markov E=    -62.76109095     t=      294.6
 GROUPROTATION> Rotating group COO by    -15.94180527706409     
 GROUPROTATION> Rotating group NH2 by    -88.25449120409051     
 GROUPROTATION> Rotating group AMIDE by     77.42214676391887     
 GROUPROTATION> Rotating group CH2CH31 by    -142.3788858403265     
 GROUPROTATION> Rotating group 2CH2CH3 by    -116.4636022495592     
Qu       2120 E=      -52.7142606947 steps=  258 RMS= 0.49779E-04 Markov E=    -62.76109095     t=      294.8
 GROUPROTATION> Rotating group AMIDE by     74.08032818074129     
Qu       2121 E=      -62.7610909557 steps=  274 RMS= 0.54067E-04 Markov E=    -62.76109095     t=      294.9
 GROUPROTATION> Rotating group COO by     128.6245886865848     
 GROUPROTATION> Rotating group NH2 by     137.1842055367829     
 GROUPROTATION> Rotating group AMIDE by    -119.1641490039177     
Qu       2122 E=      -60.2314911060 steps=  239 RMS= 0.55235E-04 Markov E=    -62.76109096     t=      295.1
 GROUPROTATION> Rotating group COO by    -8.462027908171075     
 GROUPROTATION> Rotating group AMIDE by    -127.8987233107135     
 GROUPROTATION> Rotating group CH2CH31 by    -116.1206238430107     
Qu       2123 E=      -58.5091744331 steps=  254 RMS= 0.49346E-04 Markov E=    -62.76109096     t=      295.2
 GROUPROTATION> Rotating group COO by    -115.9141266143318     
 GROUPROTATION> Rotating group AMIDE by     149.3487500876174     
 GROUPROTATION> Rotating group CH2CH31 by     111.8104368767064     
 GROUPROTATION> Rotating group 2CH2CH3 by     58.27741882406884     
Qu       2124 E=      -59.9411314153 steps=  281 RMS= 0.86980E-04 Markov E=    -62.76109096     t=      295.4
 GROUPROTATION> Rotating group AMIDE by    -61.28693177865429     
 GROUPROTATION> Rotating group CH2CH32 by    -28.38202148408144     
 GROUPROTATION> Rotating group 2CH2CH3 by     26.13829970044307     
Qu       2125 E=      -62.7610909560 steps=  274 RMS= 0.48594E-04 Markov E=    -62.76109096     t=      295.5
 GROUPROTATION> Rotating group AMIDE by     5.435358821521690     
Qu       2126 E=      -62.7610903439 steps=  201 RMS= 0.71775E-04 Markov E=    -62.76109096     t=      295.6
 GROUPROTATION> Rotating group NH2 by    -45.76163758068758     
 GROUPROTATION> Rotating group CH2CH31 by     140.7335037262168     
Qu       2127 E=      -62.6408158000 steps=  227 RMS= 0.44730E-04 Markov E=    -62.76109034     t=      295.8
 GROUPROTATION> Rotating group COO by     50.96848247400572     
 GROUPROTATION> Rotating group AMIDE by     174.4836149368762     
 GROUPROTATION> Rotating group CH2CH32 by    -110.2324722285785     
Qu       2128 E=      -59.6418981866 steps=  232 RMS= 0.55935E-04 Markov E=    -62.64081580     t=      295.9
 GROUPROTATION> Rotating group COO by     102.8739510892726     
 GROUPROTATION> Rotating group NH2 by    -94.58839134059848     
 GROUPROTATION> Rotating group CH2CH31 by    -106.6834440837292     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.34697366932778     
Qu       2129 E=      -57.3008665326 steps=  258 RMS= 0.39593E-04 Markov E=    -59.64189819     t=      296.0
 GROUPROTATION> Rotating group NH2 by     47.47881044973150     
 GROUPROTATION> Rotating group AMIDE by    -35.62447055763123     
 GROUPROTATION> Rotating group CH2CH31 by    -3.646974542383257     
 GROUPROTATION> Rotating group CH2CH32 by     162.5053135391075     
Qu       2130 E=      -59.9411307547 steps=  218 RMS= 0.38413E-04 Markov E=    -59.64189819     t=      296.2
 GROUPROTATION> Rotating group NH2 by    -46.62946539738603     
 GROUPROTATION> Rotating group AMIDE by     9.478436740196191     
 GROUPROTATION> Rotating group CH2CH32 by    -58.96602195537332     
Qu       2131 E=      -59.9411307859 steps=  227 RMS= 0.54014E-04 Markov E=    -59.94113075     t=      296.3
 GROUPROTATION> Rotating group NH2 by    -51.39110971741008     
 GROUPROTATION> Rotating group CH2CH31 by    -50.92493331555580     
 GROUPROTATION> Rotating group CH2CH32 by    -24.01002232038836     
 GROUPROTATION> Rotating group 2CH2CH3 by     109.7861905380484     
Qu       2132 E=      -59.2869281138 steps=  245 RMS= 0.97951E-04 Markov E=    -59.94113079     t=      296.4
 GROUPROTATION> Rotating group COO by    -139.4502787292212     
 GROUPROTATION> Rotating group NH2 by    -97.53997814142073     
 GROUPROTATION> Rotating group CH2CH31 by     2.080575355912231     
 GROUPROTATION> Rotating group 2CH2CH3 by    -119.4715790893116     
Qu       2133 E=      -59.0109428402 steps=  225 RMS= 0.63755E-04 Markov E=    -59.28692811     t=      296.5
 GROUPROTATION> Rotating group COO by    -122.5468855735003     
 GROUPROTATION> Rotating group AMIDE by     14.20791320324657     
 GROUPROTATION> Rotating group CH2CH31 by     103.9280438777878     
Qu       2134 E=      -58.8495045980 steps=  236 RMS= 0.48847E-04 Markov E=    -59.01094284     t=      296.7
 GROUPROTATION> Rotating group COO by     112.6652292286406     
 GROUPROTATION> Rotating group NH2 by     140.3921430847211     
 GROUPROTATION> Rotating group 2CH2CH3 by    -115.3425791926568     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.61975705373300     
Qu       2135 E=      -54.7501326643 steps=  247 RMS= 0.64633E-04 Markov E=    -58.84950460     t=      296.8
 GROUPROTATION> Rotating group COO by    -166.7767043580539     
 GROUPROTATION> Rotating group AMIDE by     110.1304870755242     
 GROUPROTATION> Rotating group CH2CH31 by    -179.0063827846897     
 GROUPROTATION> Rotating group CH2CH32 by    -33.55781101652643     
 GROUPROTATION> Rotating group 2CH2CH3 by     56.08442205233503     
Qu       2136 E=      -59.9513129413 steps=  376 RMS= 0.63820E-04 Markov E=    -58.84950460     t=      297.0
 GROUPROTATION> Rotating group COO by    -89.68382065687773     
 GROUPROTATION> Rotating group NH2 by    -157.1721057357999     
 GROUPROTATION> Rotating group CH2CH31 by     133.7195899339003     
Qu       2137 E=      -62.3814035105 steps=  248 RMS= 0.59598E-04 Markov E=    -59.95131294     t=      297.2
 GROUPROTATION> Rotating group NH2 by     83.86671594641770     
Qu       2138 E=      -61.6897080679 steps=  200 RMS= 0.95345E-04 Markov E=    -62.38140351     t=      297.3
 GROUPROTATION> Rotating group NH2 by    -107.3556283489022     
 GROUPROTATION> Rotating group AMIDE by    -152.8133471208785     
 GROUPROTATION> Rotating group CH2CH31 by    -31.73904510162949     
 GROUPROTATION> Rotating group CH2CH32 by    -25.40889234525395     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.48128843222743     
Qu       2139 E=      -60.2314906623 steps=  251 RMS= 0.95729E-04 Markov E=    -61.68970807     t=      297.4
 GROUPROTATION> Rotating group NH2 by     74.66471362727296     
 GROUPROTATION> Rotating group O2CH2CH3 by     44.10050174276264     
Qu       2140 E=      -59.0109421731 steps=  230 RMS= 0.54738E-04 Markov E=    -60.23149066     t=      297.6
 GROUPROTATION> Rotating group AMIDE by     109.6559049855403     
 GROUPROTATION> Rotating group CH2CH31 by    -114.0209238309828     
 GROUPROTATION> Rotating group CH2CH32 by     42.82014140291349     
 GROUPROTATION> Rotating group 2CH2CH3 by     68.25464351967230     
Qu       2141 E=      -60.6642528637 steps=  316 RMS= 0.38236E-04 Markov E=    -60.23149066     t=      297.7
 GROUPROTATION> Rotating group COO by    -155.6840984388071     
 GROUPROTATION> Rotating group CH2CH31 by     4.545502056155368     
 GROUPROTATION> Rotating group 2CH2CH3 by     28.88982722617945     
Qu       2142 E=      -60.6642532462 steps=  223 RMS= 0.45810E-04 Markov E=    -60.66425286     t=      297.9
 GROUPROTATION> Rotating group COO by     166.8939855632486     
 GROUPROTATION> Rotating group NH2 by    -68.34918947491380     
 GROUPROTATION> Rotating group AMIDE by    -52.73001261833954     
 GROUPROTATION> Rotating group CH2CH31 by    -136.2722498250842     
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.73508425491299     
Qu       2143 E=      -61.5267322259 steps=  243 RMS= 0.78097E-04 Markov E=    -60.66425325     t=      298.0
 GROUPROTATION> Rotating group NH2 by     110.6741512138915     
 GROUPROTATION> Rotating group AMIDE by     28.91977877545093     
 GROUPROTATION> Rotating group O2CH2CH3 by    -45.57131203451645     
Qu       2144 E=      -61.1002000197 steps=  245 RMS= 0.27011E-04 Markov E=    -61.52673223     t=      298.1
 GROUPROTATION> Rotating group COO by    -126.2621805885570     
 GROUPROTATION> Rotating group NH2 by    -14.18327873783788     
 GROUPROTATION> Rotating group CH2CH31 by     20.13429269978186     
 GROUPROTATION> Rotating group 2CH2CH3 by    -67.79617937329725     
Qu       2145 E=      -58.1271261006 steps=  244 RMS= 0.33813E-04 Markov E=    -61.10020002     t=      298.3
 GROUPROTATION> Rotating group AMIDE by    -34.68159319308523     
 GROUPROTATION> Rotating group CH2CH31 by    -134.0815989581642     
Qu       2146 E=      -62.3814035091 steps=  262 RMS= 0.85395E-04 Markov E=    -61.10020002     t=      298.4
 GROUPROTATION> Rotating group COO by    -15.16582099900617     
 GROUPROTATION> Rotating group NH2 by     20.14594419412013     
 GROUPROTATION> Rotating group AMIDE by    -157.9447019343054     
 GROUPROTATION> Rotating group CH2CH32 by     148.0251682970992     
Qu       2147 E=      -60.8842942219 steps=  212 RMS= 0.66302E-04 Markov E=    -62.38140351     t=      298.5
 GROUPROTATION> Rotating group CH2CH31 by    -70.80888913831026     
 GROUPROTATION> Rotating group CH2CH32 by    -177.4913646609156     
Qu       2148 E=      -58.6062562196 steps=  249 RMS= 0.78774E-04 Markov E=    -60.88429422     t=      298.7
 GROUPROTATION> Rotating group NH2 by    -179.7085010891922     
 GROUPROTATION> Rotating group AMIDE by    -152.5714230321581     
 GROUPROTATION> Rotating group CH2CH32 by     157.3503745798514     
 GROUPROTATION> Rotating group 2CH2CH3 by     26.25590955370393     
Qu       2149 E=      -63.1438184223 steps=  251 RMS= 0.66763E-04 Markov E=    -58.60625622     t=      298.8
 GROUPROTATION> Rotating group NH2 by    -4.520389161731455     
 GROUPROTATION> Rotating group AMIDE by     133.4586383561821     
 GROUPROTATION> Rotating group CH2CH32 by    -132.8773088264503     
Qu       2150 E=      -61.6490002667 steps=  257 RMS= 0.68449E-04 Markov E=    -63.14381842     t=      299.0
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     63.81402184276646     
 GROUPROTATION> Rotating group CH2CH31 by     160.5031615210924     
 GROUPROTATION> Rotating group CH2CH32 by     125.4753984334765     
 GROUPROTATION> Rotating group 2CH2CH3 by    -78.74791591749607     
Qu       2151 E=      -62.7610909554 steps=  294 RMS= 0.66509E-04 Markov E=    -63.14381842     t=      299.1
 GROUPROTATION> Rotating group COO by     35.15311060575591     
 GROUPROTATION> Rotating group CH2CH31 by    -45.19500948288069     
Qu       2152 E=      -63.1438184221 steps=  239 RMS= 0.48691E-04 Markov E=    -63.14381842     t=      299.3
 GROUPROTATION> Rotating group COO by     31.72921659672019     
 GROUPROTATION> Rotating group NH2 by    -179.8453496759466     
 GROUPROTATION> Rotating group AMIDE by    -149.6407297530933     
 GROUPROTATION> Rotating group CH2CH31 by     16.93918483617862     
 GROUPROTATION> Rotating group CH2CH32 by     49.02990910318746     
 GROUPROTATION> Rotating group 2CH2CH3 by     96.27080261093718     
Qu       2153 E=      -59.2154239499 steps=  273 RMS= 0.94687E-04 Markov E=    -63.14381842     t=      299.4
 GROUPROTATION> Rotating group CH2CH32 by    -72.66674660976292     
Qu       2154 E=      -64.2312206943 steps=  226 RMS= 0.90189E-04 Markov E=    -63.14381842     t=      299.5
 GROUPROTATION> Rotating group COO by    -19.86278626543147     
 GROUPROTATION> Rotating group 2CH2CH3 by    -141.4575533061951     
Qu       2155 E=      -59.0529251000 steps=  234 RMS= 0.40732E-04 Markov E=    -64.23122069     t=      299.7
 GROUPROTATION> Rotating group COO by     109.0564477698191     
 GROUPROTATION> Rotating group NH2 by    -117.9361399321615     
 GROUPROTATION> Rotating group AMIDE by    -60.41717562155702     
 GROUPROTATION> Rotating group CH2CH31 by    -55.83601093073640     
 GROUPROTATION> Rotating group CH2CH32 by    -121.0159118673394     
 GROUPROTATION> Rotating group 2CH2CH3 by     18.95719432173771     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.537754470505021     
Qu       2156 E=      -59.9026273066 steps=  280 RMS= 0.98990E-04 Markov E=    -64.23122069     t=      299.8
 GROUPROTATION> Rotating group AMIDE by     24.67277589506300     
 GROUPROTATION> Rotating group O2CH2CH3 by     18.02897556935206     
Qu       2157 E=      -64.2312204947 steps=  223 RMS= 0.84524E-04 Markov E=    -64.23122069     t=      299.9
 GROUPROTATION> Rotating group COO by    -42.60186481597300     
 GROUPROTATION> Rotating group NH2 by    -77.03507240465437     
Qu       2158 E=      -63.0699744630 steps=  205 RMS= 0.88711E-04 Markov E=    -64.23122049     t=      300.1
 GROUPROTATION> Rotating group COO by     162.5421477945389     
 GROUPROTATION> Rotating group NH2 by     5.634214655022936     
 GROUPROTATION> Rotating group AMIDE by    -137.6113620376374     
 GROUPROTATION> Rotating group O2CH2CH3 by    -154.9705815223458     
Qu       2159 E=      -57.6065854342 steps=  255 RMS= 0.98572E-04 Markov E=    -64.23122049     t=      300.2
 GROUPROTATION> Rotating group COO by     95.94892999613614     
 GROUPROTATION> Rotating group NH2 by    -128.2963047834717     
 GROUPROTATION> Rotating group CH2CH31 by     128.1156075715585     
 GROUPROTATION> Rotating group CH2CH32 by    -145.8732778206550     
 GROUPROTATION> Rotating group O2CH2CH3 by    -168.7470758187408     
Qu       2160 E=      -59.3047639116 steps=  228 RMS= 0.33729E-04 Markov E=    -64.23122049     t=      300.3
 GROUPROTATION> Rotating group COO by    -152.5716642380798     
 GROUPROTATION> Rotating group CH2CH31 by     107.0267520232789     
 GROUPROTATION> Rotating group 2CH2CH3 by     36.72027962022536     
 GROUPROTATION> Rotating group O2CH2CH3 by     18.44336502459731     
Qu       2161 E=      -63.4089889174 steps=  271 RMS= 0.68584E-04 Markov E=    -64.23122049     t=      300.5
Qu       2162 E=      -63.4089889174 steps=    0 RMS= 0.68584E-04 Markov E=    -63.40898892     t=      300.5
 GROUPROTATION> Rotating group NH2 by     74.22962103904426     
Qu       2163 E=      -63.0028011958 steps=  244 RMS= 0.58540E-04 Markov E=    -63.40898892     t=      300.6
 GROUPROTATION> Rotating group NH2 by     175.8820515846177     
 GROUPROTATION> Rotating group CH2CH31 by     77.87617737497594     
Qu       2164 E=      -62.4392340598 steps=  235 RMS= 0.76292E-04 Markov E=    -63.00280120     t=      300.7
 GROUPROTATION> Rotating group NH2 by    -25.97319321201979     
 GROUPROTATION> Rotating group CH2CH31 by     126.0055139272434     
 GROUPROTATION> Rotating group CH2CH32 by    -111.6522804306515     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.2337711618882     
Qu       2165 E=      -58.1282763169 steps=  228 RMS= 0.48520E-04 Markov E=    -62.43923406     t=      300.9
 GROUPROTATION> Rotating group NH2 by     44.14752943383094     
 GROUPROTATION> Rotating group CH2CH31 by    -159.6743238912281     
 GROUPROTATION> Rotating group CH2CH32 by     112.9722226703428     
 GROUPROTATION> Rotating group 2CH2CH3 by    -48.57742202045332     
Qu       2166 E=      -59.6733798483 steps=  241 RMS= 0.81079E-04 Markov E=    -62.43923406     t=      301.0
 GROUPROTATION> Rotating group NH2 by    -69.39234256599373     
 GROUPROTATION> Rotating group AMIDE by    -116.6798927412007     
 GROUPROTATION> Rotating group 2CH2CH3 by    -59.11062132481211     
 GROUPROTATION> Rotating group O2CH2CH3 by     18.86705715329796     
Qu       2167 E=      -59.4967712008 steps=  270 RMS= 0.38211E-04 Markov E=    -62.43923406     t=      301.2
 GROUPROTATION> Rotating group COO by    -83.33172870066417     
 GROUPROTATION> Rotating group NH2 by     157.6177748668220     
 GROUPROTATION> Rotating group CH2CH31 by    -107.7908479454853     
Qu       2168 E=      -63.4089883217 steps=  246 RMS= 0.93816E-04 Markov E=    -62.43923406     t=      301.3
 GROUPROTATION> Rotating group NH2 by     32.18840324483300     
 GROUPROTATION> Rotating group CH2CH31 by    -41.59329889300089     
 GROUPROTATION> Rotating group CH2CH32 by     112.8305205168514     
 GROUPROTATION> Rotating group 2CH2CH3 by     104.3462254489613     
Qu       2169 E=      -60.1659257328 steps=  273 RMS= 0.87416E-04 Markov E=    -63.40898832     t=      301.5
 GROUPROTATION> Rotating group COO by     96.12348215059016     
 GROUPROTATION> Rotating group NH2 by     143.1795936806346     
 GROUPROTATION> Rotating group CH2CH32 by     32.38747986865580     
Qu       2170 E=      -63.0028008754 steps=  247 RMS= 0.98911E-04 Markov E=    -63.40898832     t=      301.6
 GROUPROTATION> Rotating group COO by     138.7962858292985     
 GROUPROTATION> Rotating group AMIDE by     41.54245644619497     
 GROUPROTATION> Rotating group CH2CH31 by     132.2742158355331     
Qu       2171 E=      -63.1044423179 steps=  219 RMS= 0.81049E-04 Markov E=    -63.00280088     t=      301.7
 GROUPROTATION> Rotating group NH2 by     71.31934639639516     
 GROUPROTATION> Rotating group AMIDE by    -24.38294357790917     
 GROUPROTATION> Rotating group CH2CH32 by    -11.82780183420082     
 GROUPROTATION> Rotating group O2CH2CH3 by     7.909414976489586     
Qu       2172 E=      -62.4392340590 steps=  238 RMS= 0.81170E-04 Markov E=    -63.10444232     t=      301.8
 GROUPROTATION> Rotating group NH2 by     57.99401937003701     
 GROUPROTATION> Rotating group AMIDE by    -68.57782420706502     
Qu       2173 E=      -63.4083071283 steps=  227 RMS= 0.54285E-04 Markov E=    -62.43923406     t=      302.0
 GROUPROTATION> Rotating group COO by     16.41959648992651     
 GROUPROTATION> Rotating group NH2 by    -2.031253614993263     
 GROUPROTATION> Rotating group AMIDE by     101.0038763105268     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.14130475493574     
Qu       2174 E=      -63.4083072056 steps=  254 RMS= 0.23691E-04 Markov E=    -63.40830713     t=      302.1
 GROUPROTATION> Rotating group CH2CH32 by     111.1689326587859     
Qu       2175 E=      -62.3200125163 steps=  216 RMS= 0.67352E-04 Markov E=    -63.40830721     t=      302.2
 GROUPROTATION> Rotating group NH2 by    -13.14395193477658     
 GROUPROTATION> Rotating group CH2CH31 by     114.0958271759742     
 GROUPROTATION> Rotating group CH2CH32 by    -78.43165477496120     
 GROUPROTATION> Rotating group 2CH2CH3 by     167.7371653066480     
 GROUPROTATION> Rotating group O2CH2CH3 by     2.514643294361023     
Qu       2176 E=      -61.7301842671 steps=  363 RMS= 0.94004E-04 Markov E=    -62.32001252     t=      302.4
 GROUPROTATION> Rotating group CH2CH31 by    -41.29868299533570     
 GROUPROTATION> Rotating group 2CH2CH3 by     178.6990801271727     
 GROUPROTATION> Rotating group O2CH2CH3 by    -34.65963557689930     
Qu       2177 E=      -59.0529259784 steps=  230 RMS= 0.61382E-04 Markov E=    -61.73018427     t=      302.6
 GROUPROTATION> Rotating group COO by    -162.7096992561711     
 GROUPROTATION> Rotating group AMIDE by     147.4183023200390     
 GROUPROTATION> Rotating group CH2CH31 by     101.3628002132126     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.50778249892146     
Qu       2178 E=      -59.0709510875 steps=  237 RMS= 0.84253E-04 Markov E=    -61.73018427     t=      302.7
 GROUPROTATION> Rotating group COO by    -7.999527771551446     
 GROUPROTATION> Rotating group NH2 by    -137.9529213673949     
 GROUPROTATION> Rotating group AMIDE by     54.31077598250226     
 GROUPROTATION> Rotating group CH2CH31 by     46.56079118691286     
Qu       2179 E=      -60.6039566423 steps=  235 RMS= 0.42893E-04 Markov E=    -61.73018427     t=      302.8
 GROUPROTATION> Rotating group COO by    -157.0084273579689     
 GROUPROTATION> Rotating group NH2 by     14.98564787533203     
 GROUPROTATION> Rotating group CH2CH31 by    -179.9612807420729     
 GROUPROTATION> Rotating group O2CH2CH3 by     141.8134667179216     
Qu       2180 E=      -60.1861789387 steps=  237 RMS= 0.86398E-04 Markov E=    -61.73018427     t=      303.0
 GROUPROTATION> Rotating group COO by     164.5735628368649     
 GROUPROTATION> Rotating group CH2CH31 by     170.8376627192546     
 GROUPROTATION> Rotating group O2CH2CH3 by    -94.76176380580428     
Qu       2181 E=      -61.7301842673 steps=  267 RMS= 0.73495E-04 Markov E=    -60.18617894     t=      303.1
 GROUPROTATION> Rotating group AMIDE by     69.90110841149840     
 GROUPROTATION> Rotating group CH2CH32 by    -20.86930623044479     
Qu       2182 E=      -61.7301842683 steps=  274 RMS= 0.50683E-04 Markov E=    -61.73018427     t=      303.3
 GROUPROTATION> Rotating group COO by     55.54211016990560     
 GROUPROTATION> Rotating group NH2 by    -79.79589176941252     
 GROUPROTATION> Rotating group CH2CH31 by    -148.8280644254944     
Qu       2183 E=      -61.1557301036 steps=  217 RMS= 0.48232E-04 Markov E=    -61.73018427     t=      303.4
 GROUPROTATION> Rotating group COO by     144.9619302076458     
 GROUPROTATION> Rotating group AMIDE by     123.6258206066634     
 GROUPROTATION> Rotating group CH2CH31 by    -91.73418022662707     
Qu       2184 E=      -60.0154287629 steps=  273 RMS= 0.42210E-04 Markov E=    -61.73018427     t=      303.5
 GROUPROTATION> Rotating group COO by     109.2544438768987     
 GROUPROTATION> Rotating group NH2 by     67.14882233109523     
 GROUPROTATION> Rotating group AMIDE by     45.80926746581796     
 GROUPROTATION> Rotating group CH2CH32 by    -151.3238126918088     
 GROUPROTATION> Rotating group 2CH2CH3 by    -44.91911190817844     
Qu       2185 E=      -59.5022191171 steps=  341 RMS= 0.66432E-04 Markov E=    -61.73018427     t=      303.7
 GROUPROTATION> Rotating group COO by     75.67369568417449     
 GROUPROTATION> Rotating group NH2 by     131.6121884059438     
Qu       2186 E=      -61.2238430283 steps=  214 RMS= 0.69800E-04 Markov E=    -61.73018427     t=      303.9
 GROUPROTATION> Rotating group COO by     47.40585922281554     
 GROUPROTATION> Rotating group AMIDE by     65.46330477534816     
Qu       2187 E=      -61.2238430681 steps=  254 RMS= 0.85441E-04 Markov E=    -61.22384303     t=      304.0
 GROUPROTATION> Rotating group COO by    -73.76578119858937     
 GROUPROTATION> Rotating group NH2 by     80.16716795036299     
 GROUPROTATION> Rotating group AMIDE by    -174.1188115148291     
 GROUPROTATION> Rotating group CH2CH32 by     144.2984640274059     
 GROUPROTATION> Rotating group O2CH2CH3 by    -53.13286145360969     
Qu       2188 E=      -59.4929542429 steps=  303 RMS= 0.93702E-04 Markov E=    -61.22384307     t=      304.2
 GROUPROTATION> Rotating group CH2CH31 by    -178.6935184279692     
Qu       2189 E=      -57.3008665287 steps=  212 RMS= 0.41063E-04 Markov E=    -59.49295424     t=      304.3
 GROUPROTATION> Rotating group COO by    -95.93631392275151     
 GROUPROTATION> Rotating group NH2 by    -89.89288111578843     
 GROUPROTATION> Rotating group CH2CH32 by    -57.10146753617592     
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.38388983451885     
Qu       2190 E=      -59.4967706953 steps=  259 RMS= 0.83262E-04 Markov E=    -57.30086653     t=      304.4
 GROUPROTATION> Rotating group NH2 by     149.6725263007524     
 GROUPROTATION> Rotating group CH2CH31 by    -88.54333637421301     
Qu       2191 E=      -59.6668951482 steps=  217 RMS= 0.60895E-04 Markov E=    -59.49677070     t=      304.6
 GROUPROTATION> Rotating group NH2 by     15.37539767603763     
 GROUPROTATION> Rotating group AMIDE by    -142.5691555791885     
 GROUPROTATION> Rotating group 2CH2CH3 by    -105.8157350733324     
Qu       2192 E=      -59.5945986138 steps=  227 RMS= 0.65189E-04 Markov E=    -59.66689515     t=      304.7
 GROUPROTATION> Rotating group COO by    -86.66054257624076     
 GROUPROTATION> Rotating group NH2 by     3.933508183731682     
 GROUPROTATION> Rotating group AMIDE by     149.9446044662143     
 GROUPROTATION> Rotating group CH2CH32 by     99.38702217643464     
Qu       2193 E=      -54.9289317809 steps=  258 RMS= 0.28911E-04 Markov E=    -59.59459861     t=      304.8
 GROUPROTATION> Rotating group COO by     66.42170899236613     
 GROUPROTATION> Rotating group CH2CH32 by    -57.60009973490008     
 GROUPROTATION> Rotating group 2CH2CH3 by     33.30380712394563     
 GROUPROTATION> Rotating group O2CH2CH3 by    -129.8570855285841     
Qu       2194 E=      -55.1797192803 steps=  241 RMS= 0.68654E-04 Markov E=    -59.59459861     t=      305.0
 GROUPROTATION> Rotating group COO by     118.3588074905337     
 GROUPROTATION> Rotating group NH2 by     91.93543365292801     
Qu       2195 E=      -60.7146423560 steps=  207 RMS= 0.63272E-04 Markov E=    -59.59459861     t=      305.1
Qu       2196 E=      -60.7146423560 steps=    0 RMS= 0.63272E-04 Markov E=    -60.71464236     t=      305.1
 GROUPROTATION> Rotating group COO by     15.78616502880564     
 GROUPROTATION> Rotating group NH2 by     109.1461636413246     
 GROUPROTATION> Rotating group CH2CH31 by     68.54468542379497     
 GROUPROTATION> Rotating group CH2CH32 by     45.81324767821311     
 GROUPROTATION> Rotating group 2CH2CH3 by     125.5671395925653     
 GROUPROTATION> Rotating group O2CH2CH3 by     179.1243377974587     
Qu       2197 E=      -59.9338346029 steps=  221 RMS= 0.52857E-04 Markov E=    -60.71464236     t=      305.2
 GROUPROTATION> Rotating group COO by     21.95578250739571     
 GROUPROTATION> Rotating group NH2 by    -104.6081029315558     
 GROUPROTATION> Rotating group CH2CH31 by     21.06071567626137     
 GROUPROTATION> Rotating group CH2CH32 by    -178.2067576176119     
Qu       2198 E=      -59.0160302802 steps=  215 RMS= 0.86318E-04 Markov E=    -59.93383460     t=      305.3
 GROUPROTATION> Rotating group CH2CH31 by    -42.83269179523040     
 GROUPROTATION> Rotating group CH2CH32 by     139.2531001207912     
Qu       2199 E=      -58.5315610166 steps=  230 RMS= 0.70078E-04 Markov E=    -59.93383460     t=      305.5
 GROUPROTATION> Rotating group COO by     116.7729944629539     
 GROUPROTATION> Rotating group NH2 by    -110.3015880676742     
 GROUPROTATION> Rotating group AMIDE by     148.8756822119512     
 GROUPROTATION> Rotating group O2CH2CH3 by    -86.86093791263080     
Qu       2200 E=      -60.0479971131 steps=  271 RMS= 0.52197E-04 Markov E=    -58.53156102     t=      305.6
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -79.24630234234498     
 GROUPROTATION> Rotating group CH2CH31 by     99.34061790916651     
Qu       2201 E=      -58.0617226642 steps=  207 RMS= 0.90950E-04 Markov E=    -60.04799711     t=      305.8
 GROUPROTATION> Rotating group AMIDE by     8.130157516465335     
Qu       2202 E=      -60.0479969851 steps=  199 RMS= 0.48738E-04 Markov E=    -60.04799711     t=      305.9
 GROUPROTATION> Rotating group COO by    -164.4860726356997     
 GROUPROTATION> Rotating group AMIDE by     30.94841879894731     
 GROUPROTATION> Rotating group CH2CH32 by    -131.2756885757148     
 GROUPROTATION> Rotating group O2CH2CH3 by    -20.79243574848090     
Qu       2203 E=      -60.0154295273 steps=  244 RMS= 0.46433E-04 Markov E=    -60.04799699     t=      306.0
 GROUPROTATION> Rotating group COO by     14.01701797913760     
Qu       2204 E=      -60.0154294866 steps=  199 RMS= 0.47433E-04 Markov E=    -60.01542953     t=      306.1
 GROUPROTATION> Rotating group NH2 by    -84.44999807209074     
 GROUPROTATION> Rotating group AMIDE by     63.05921552760001     
 GROUPROTATION> Rotating group CH2CH31 by    -118.7165999095029     
 GROUPROTATION> Rotating group 2CH2CH3 by    -97.50783709691125     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.52283083123323     
Qu       2205 E=      -59.6668958367 steps=  248 RMS= 0.61203E-04 Markov E=    -60.01542949     t=      306.2
 GROUPROTATION> Rotating group COO by     65.36425139891465     
 GROUPROTATION> Rotating group NH2 by     132.2584169162574     
 GROUPROTATION> Rotating group CH2CH31 by     92.17586394878101     
Qu       2206 E=      -60.6642809745 steps=  228 RMS= 0.21518E-04 Markov E=    -59.66689584     t=      306.4
 GROUPROTATION> Rotating group NH2 by    -145.5345902926601     
 GROUPROTATION> Rotating group CH2CH31 by     126.6043002722498     
 GROUPROTATION> Rotating group O2CH2CH3 by     11.22747640783207     
Qu       2207 E=      -60.5535722418 steps=  219 RMS= 0.56598E-04 Markov E=    -60.66428097     t=      306.5
 GROUPROTATION> Rotating group COO by    -150.8607246203233     
 GROUPROTATION> Rotating group NH2 by     39.24257420033877     
 GROUPROTATION> Rotating group CH2CH31 by    -37.84470857995419     
 GROUPROTATION> Rotating group CH2CH32 by    -3.821659727457336     
Qu       2208 E=      -60.5535716174 steps=  227 RMS= 0.38606E-04 Markov E=    -60.55357224     t=      306.6
 GROUPROTATION> Rotating group NH2 by     150.4533392124117     
 GROUPROTATION> Rotating group CH2CH31 by     16.82943221324857     
 GROUPROTATION> Rotating group O2CH2CH3 by    -70.12883107302819     
Qu       2209 E=      -61.6490002671 steps=  254 RMS= 0.46993E-04 Markov E=    -60.55357162     t=      306.8
 GROUPROTATION> Rotating group COO by    -77.39652003187740     
 GROUPROTATION> Rotating group NH2 by     52.50723727914831     
 GROUPROTATION> Rotating group AMIDE by    -68.61669838700082     
 GROUPROTATION> Rotating group CH2CH31 by    -143.4565518995608     
 GROUPROTATION> Rotating group CH2CH32 by     39.96914555864392     
Qu       2210 E=      -60.6642804110 steps=  332 RMS= 0.92057E-04 Markov E=    -61.64900027     t=      307.0
 GROUPROTATION> Rotating group NH2 by     82.07923704532392     
 GROUPROTATION> Rotating group AMIDE by     72.84171498598599     
 GROUPROTATION> Rotating group CH2CH32 by    -97.51483210785835     
Qu       2211 E=      -58.6062560605 steps=  241 RMS= 0.90932E-04 Markov E=    -61.64900027     t=      307.1
 GROUPROTATION> Rotating group NH2 by    -163.5005989917116     
 GROUPROTATION> Rotating group AMIDE by     100.0456397636934     
 GROUPROTATION> Rotating group CH2CH31 by    -109.1062305020362     
Qu       2212 E=      -62.4392335521 steps=  284 RMS= 0.12114E-04 Markov E=    -61.64900027     t=      307.3
 GROUPROTATION> Rotating group COO by    -120.7244144286531     
 GROUPROTATION> Rotating group NH2 by    -104.6673883268760     
 GROUPROTATION> Rotating group CH2CH31 by    -136.6355587791040     
 GROUPROTATION> Rotating group 2CH2CH3 by    -24.50887640274274     
 GROUPROTATION> Rotating group O2CH2CH3 by     98.79127530126334     
Qu       2213 E=      -61.2107972083 steps=  256 RMS= 0.83393E-04 Markov E=    -62.43923355     t=      307.4
 GROUPROTATION> Rotating group COO by    -44.43803523918692     
 GROUPROTATION> Rotating group AMIDE by     4.420769428518758     
 GROUPROTATION> Rotating group 2CH2CH3 by    -160.6286417283427     
Qu       2214 E=      -60.0752338240 steps=  316 RMS= 0.98510E-04 Markov E=    -61.21079721     t=      307.6
 GROUPROTATION> Rotating group COO by    -153.7064941365602     
 GROUPROTATION> Rotating group CH2CH31 by     148.7709270966483     
Qu       2215 E=      -61.5750235161 steps=  226 RMS= 0.76227E-04 Markov E=    -61.21079721     t=      307.7
 GROUPROTATION> Rotating group COO by     35.14038029439053     
 GROUPROTATION> Rotating group NH2 by     123.8631777560302     
 GROUPROTATION> Rotating group AMIDE by     60.64222776031932     
Qu       2216 E=      -61.1557293243 steps=  243 RMS= 0.86766E-04 Markov E=    -61.57502352     t=      307.9
 GROUPROTATION> Rotating group 2CH2CH3 by     11.26763758294723     
 GROUPROTATION> Rotating group O2CH2CH3 by     82.83075504413577     
Qu       2217 E=      -60.2046866154 steps=  269 RMS= 0.71307E-04 Markov E=    -61.15572932     t=      308.0
 GROUPROTATION> Rotating group COO by     27.58811235539779     
 GROUPROTATION> Rotating group AMIDE by     96.41971419401573     
 GROUPROTATION> Rotating group CH2CH31 by    -147.4054889828343     
 GROUPROTATION> Rotating group CH2CH32 by     77.14692753671349     
Qu       2218 E=      -59.2072028977 steps=  253 RMS= 0.94912E-04 Markov E=    -61.15572932     t=      308.1
 GROUPROTATION> Rotating group COO by     24.36451570298110     
 GROUPROTATION> Rotating group NH2 by     95.94496357795944     
 GROUPROTATION> Rotating group CH2CH32 by     29.08576769871249     
 GROUPROTATION> Rotating group O2CH2CH3 by     133.2359333202386     
Qu       2219 E=      -59.5396243646 steps=  227 RMS= 0.88141E-04 Markov E=    -59.20720290     t=      308.3
 GROUPROTATION> Rotating group COO by     82.21511190794040     
 GROUPROTATION> Rotating group NH2 by    0.9516410016658615     
 GROUPROTATION> Rotating group CH2CH32 by    -50.65479968214397     
Qu       2220 E=      -60.1861790529 steps=  268 RMS= 0.57591E-04 Markov E=    -59.53962436     t=      308.4
 GROUPROTATION> Rotating group COO by    -75.64890223125828     
 GROUPROTATION> Rotating group NH2 by    -152.9572136695645     
 GROUPROTATION> Rotating group AMIDE by     61.40619760024121     
 GROUPROTATION> Rotating group CH2CH32 by    -107.8132587073094     
 GROUPROTATION> Rotating group O2CH2CH3 by     24.04122766383317     
Qu       2221 E=      -59.7559857832 steps=  246 RMS= 0.79477E-04 Markov E=    -60.18617905     t=      308.6
 GROUPROTATION> Rotating group COO by    -32.08131282733693     
 GROUPROTATION> Rotating group NH2 by    -47.90433045550400     
 GROUPROTATION> Rotating group AMIDE by     154.4941307754987     
Qu       2222 E=      -56.5944507461 steps=  230 RMS= 0.36489E-04 Markov E=    -59.75598578     t=      308.7
 GROUPROTATION> Rotating group COO by    -166.6418384530091     
 GROUPROTATION> Rotating group NH2 by     41.92587592330597     
 GROUPROTATION> Rotating group AMIDE by    -129.7078017760200     
 GROUPROTATION> Rotating group CH2CH31 by    -101.1790802435617     
 GROUPROTATION> Rotating group 2CH2CH3 by    -157.0917992667700     
Qu       2223 E=      -41.5208272403 steps=  238 RMS= 0.94390E-04 Markov E=    -59.75598578     t=      308.8
 GROUPROTATION> Rotating group NH2 by    -165.5574015545783     
Qu       2224 E=      -60.3105355804 steps=  206 RMS= 0.95256E-04 Markov E=    -59.75598578     t=      308.9
 GROUPROTATION> Rotating group AMIDE by    -172.1621867111558     
 GROUPROTATION> Rotating group CH2CH31 by    -92.92833692184058     
 GROUPROTATION> Rotating group CH2CH32 by    -55.77331819765757     
 GROUPROTATION> Rotating group 2CH2CH3 by    -123.5160507439023     
Qu       2225 E=      -54.3045415045 steps=  261 RMS= 0.44753E-04 Markov E=    -60.31053558     t=      309.1
 GROUPROTATION> Rotating group CH2CH32 by     112.6244382287373     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.92802847208376     
Qu       2226 E=      -60.7409317731 steps=  277 RMS= 0.84928E-04 Markov E=    -60.31053558     t=      309.2
 GROUPROTATION> Rotating group COO by    -102.1613281617199     
 GROUPROTATION> Rotating group NH2 by    -97.78608074655720     
 GROUPROTATION> Rotating group CH2CH32 by     82.30528143679574     
Qu       2227 E=      -58.3623483587 steps=  222 RMS= 0.47811E-04 Markov E=    -60.74093177     t=      309.4
 GROUPROTATION> Rotating group NH2 by     42.70675578094639     
 GROUPROTATION> Rotating group AMIDE by     159.2070292189487     
Qu       2228 E=      -57.0957195177 steps=  219 RMS= 0.77936E-04 Markov E=    -60.74093177     t=      309.5
 GROUPROTATION> Rotating group AMIDE by     163.1226248632706     
Qu       2229 E=      -57.0957195154 steps=  213 RMS= 0.94580E-04 Markov E=    -60.74093177     t=      309.6
 GROUPROTATION> Rotating group COO by     115.1933161612377     
 GROUPROTATION> Rotating group CH2CH32 by    -109.8057853330867     
Qu       2230 E=      -60.0865014075 steps=  210 RMS= 0.44774E-04 Markov E=    -60.74093177     t=      309.7
 GROUPROTATION> Rotating group NH2 by    -63.60642142510584     
Qu       2231 E=      -60.3584278339 steps=  201 RMS= 0.69826E-04 Markov E=    -60.08650141     t=      309.8
 GROUPROTATION> Rotating group NH2 by    -102.3076808400143     
 GROUPROTATION> Rotating group CH2CH32 by    -169.1910283197713     
Qu       2232 E=      -57.3138975428 steps=  207 RMS= 0.76788E-04 Markov E=    -60.35842783     t=      309.9
 GROUPROTATION> Rotating group NH2 by     153.1912883003607     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.0129191641286     
 GROUPROTATION> Rotating group O2CH2CH3 by     77.76114505224588     
Qu       2233 E=      -58.6897705920 steps=  219 RMS= 0.30386E-04 Markov E=    -60.35842783     t=      310.1
 GROUPROTATION> Rotating group COO by    -103.1942476793471     
 GROUPROTATION> Rotating group AMIDE by     169.6563637107926     
 GROUPROTATION> Rotating group CH2CH32 by    -96.90347268159705     
Qu       2234 E=      -54.3078716173 steps=  293 RMS= 0.49735E-04 Markov E=    -60.35842783     t=      310.2
 GROUPROTATION> Rotating group COO by    -62.00193936509182     
 GROUPROTATION> Rotating group NH2 by     147.9725379271722     
 GROUPROTATION> Rotating group AMIDE by     106.1660873009546     
 GROUPROTATION> Rotating group CH2CH32 by    -10.94372343998634     
 GROUPROTATION> Rotating group O2CH2CH3 by     132.0800822772513     
Qu       2235 E=      -60.2314911061 steps=  322 RMS= 0.53376E-04 Markov E=    -60.35842783     t=      310.4
 GROUPROTATION> Rotating group NH2 by    -154.1370820647549     
 GROUPROTATION> Rotating group AMIDE by    -117.1143893960815     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.83010015799299     
Qu       2236 E=      -62.7610914323 steps=  301 RMS= 0.69151E-04 Markov E=    -60.23149111     t=      310.6
 GROUPROTATION> Rotating group COO by     122.2598674253502     
 GROUPROTATION> Rotating group NH2 by    -177.9626990313091     
 GROUPROTATION> Rotating group CH2CH32 by    -112.3138947009722     
Qu       2237 E=      -59.9298587700 steps=  269 RMS= 0.89512E-04 Markov E=    -62.76109143     t=      310.7
 GROUPROTATION> Rotating group NH2 by    -165.5612335210689     
 GROUPROTATION> Rotating group AMIDE by    -105.8382973628440     
 GROUPROTATION> Rotating group CH2CH31 by     119.0554891374985     
 GROUPROTATION> Rotating group CH2CH32 by     31.18172518306284     
Qu       2238 E=      -60.0542943255 steps=  239 RMS= 0.74858E-04 Markov E=    -62.76109143     t=      310.9
 GROUPROTATION> Rotating group NH2 by    -165.3913408542992     
 GROUPROTATION> Rotating group CH2CH31 by     4.149657171198822     
Qu       2239 E=      -61.6897095567 steps=  263 RMS= 0.88391E-04 Markov E=    -62.76109143     t=      311.0
 GROUPROTATION> Rotating group COO by    -76.87592052344350     
Qu       2240 E=      -61.6897076719 steps=  206 RMS= 0.85851E-04 Markov E=    -61.68970956     t=      311.1
 GROUPROTATION> Rotating group COO by     4.934078858543325     
 GROUPROTATION> Rotating group AMIDE by    -147.4527180517496     
 GROUPROTATION> Rotating group CH2CH31 by    -67.08856397773125     
 GROUPROTATION> Rotating group 2CH2CH3 by    -28.34078367207660     
Qu       2241 E=      -57.4055112571 steps=  242 RMS= 0.94524E-04 Markov E=    -61.68970767     t=      311.3
 GROUPROTATION> Rotating group COO by     136.1689238676817     
 GROUPROTATION> Rotating group NH2 by    -120.2381346929862     
 GROUPROTATION> Rotating group 2CH2CH3 by    -92.94449377282034     
Qu       2242 E=      -58.5508018254 steps=  229 RMS= 0.85213E-04 Markov E=    -61.68970767     t=      311.4
 GROUPROTATION> Rotating group COO by     95.05293303699615     
 GROUPROTATION> Rotating group AMIDE by     177.5574065070284     
 GROUPROTATION> Rotating group CH2CH31 by    -146.0614975900522     
Qu       2243 E=      -56.8183962486 steps=  246 RMS= 0.57761E-04 Markov E=    -61.68970767     t=      311.5
 GROUPROTATION> Rotating group COO by    -79.58123578275564     
 GROUPROTATION> Rotating group CH2CH32 by     138.9141837226995     
Qu       2244 E=      -62.3109240847 steps=  233 RMS= 0.64588E-04 Markov E=    -61.68970767     t=      311.7
 GROUPROTATION> Rotating group AMIDE by     36.40745843816429     
 GROUPROTATION> Rotating group CH2CH31 by     55.39955830430045     
 GROUPROTATION> Rotating group CH2CH32 by    -159.6999727699769     
 GROUPROTATION> Rotating group O2CH2CH3 by    -58.51391649395341     
Qu       2245 E=      -60.3838098384 steps=  264 RMS= 0.89577E-04 Markov E=    -62.31092408     t=      311.8
 GROUPROTATION> Rotating group COO by     85.62705847706181     
 GROUPROTATION> Rotating group NH2 by     86.97178254982676     
 GROUPROTATION> Rotating group AMIDE by    -111.5492979121042     
 GROUPROTATION> Rotating group CH2CH32 by    -133.3236241590604     
 GROUPROTATION> Rotating group 2CH2CH3 by    -7.389376258558536     
Qu       2246 E=      -58.3977447105 steps=  277 RMS= 0.41772E-04 Markov E=    -60.38380984     t=      312.0
 GROUPROTATION> Rotating group COO by    -46.47411249317116     
 GROUPROTATION> Rotating group NH2 by     165.8440576211333     
 GROUPROTATION> Rotating group 2CH2CH3 by     14.80138033290769     
Qu       2247 E=      -61.5267329797 steps=  249 RMS= 0.47278E-04 Markov E=    -60.38380984     t=      312.1
 GROUPROTATION> Rotating group COO by    -5.962700272283410     
 GROUPROTATION> Rotating group NH2 by   -0.7800172795249249     
 GROUPROTATION> Rotating group CH2CH31 by     119.1651728094451     
Qu       2248 E=      -60.8623283107 steps=  229 RMS= 0.97970E-04 Markov E=    -61.52673298     t=      312.2
 GROUPROTATION> Rotating group AMIDE by    -74.34179667822863     
 GROUPROTATION> Rotating group CH2CH32 by     162.9424355435190     
Qu       2249 E=      -61.9716890858 steps=  271 RMS= 0.52613E-04 Markov E=    -61.52673298     t=      312.4
 GROUPROTATION> Rotating group NH2 by     76.48570654206097     
 GROUPROTATION> Rotating group AMIDE by     158.0192402974356     
 GROUPROTATION> Rotating group CH2CH31 by    -20.22523795426232     
 GROUPROTATION> Rotating group CH2CH32 by    -160.4007114083022     
 GROUPROTATION> Rotating group 2CH2CH3 by    -156.2411246097342     
 GROUPROTATION> Rotating group O2CH2CH3 by    -90.91649889735318     
Qu       2250 E=      -51.1032014602 steps=  260 RMS= 0.56260E-04 Markov E=    -61.97168909     t=      312.5
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -80.41529042460608     
 GROUPROTATION> Rotating group NH2 by     92.48203490099745     
Qu       2251 E=      -61.5163222442 steps=  249 RMS= 0.34286E-04 Markov E=    -61.97168909     t=      312.7
 GROUPROTATION> Rotating group COO by     30.50088119821465     
 GROUPROTATION> Rotating group AMIDE by    -152.2587355649122     
 GROUPROTATION> Rotating group CH2CH32 by    -99.64388118007125     
Qu       2252 E=      -58.8585247167 steps=  214 RMS= 0.75122E-04 Markov E=    -61.97168909     t=      312.8
 GROUPROTATION> Rotating group COO by    -143.3161596224236     
 GROUPROTATION> Rotating group 2CH2CH3 by    -37.17389242435507     
Qu       2253 E=      -61.9716884177 steps=  225 RMS= 0.60070E-04 Markov E=    -61.97168909     t=      312.9
 GROUPROTATION> Rotating group COO by     49.33761947214857     
 GROUPROTATION> Rotating group NH2 by     119.0478467429283     
 GROUPROTATION> Rotating group AMIDE by     90.88548959239931     
 GROUPROTATION> Rotating group O2CH2CH3 by     12.48867832145728     
Qu       2254 E=      -61.5163217372 steps=  258 RMS= 0.51024E-04 Markov E=    -61.97168842     t=      313.1
Qu       2255 E=      -61.5163217372 steps=    0 RMS= 0.51024E-04 Markov E=    -61.51632174     t=      313.1
 GROUPROTATION> Rotating group COO by     117.0907985943763     
 GROUPROTATION> Rotating group NH2 by     106.2869360804716     
 GROUPROTATION> Rotating group O2CH2CH3 by    -1.324691262023683     
Qu       2256 E=      -60.8110191972 steps=  238 RMS= 0.52377E-04 Markov E=    -61.51632174     t=      313.2
 GROUPROTATION> Rotating group NH2 by    -24.08681293603657     
 GROUPROTATION> Rotating group CH2CH31 by     94.34157156814315     
Qu       2257 E=      -62.4392340599 steps=  240 RMS= 0.50704E-04 Markov E=    -60.81101920     t=      313.3
 GROUPROTATION> Rotating group NH2 by    -126.3545951884195     
Qu       2258 E=      -63.1044423220 steps=  203 RMS= 0.67322E-04 Markov E=    -62.43923406     t=      313.4
 GROUPROTATION> Rotating group COO by     84.61872875650174     
 GROUPROTATION> Rotating group NH2 by     152.4897115612154     
 GROUPROTATION> Rotating group CH2CH32 by     55.10723239460143     
Qu       2259 E=      -62.4392340594 steps=  260 RMS= 0.63112E-04 Markov E=    -63.10444232     t=      313.6
 GROUPROTATION> Rotating group NH2 by     133.7927595220779     
 GROUPROTATION> Rotating group CH2CH31 by     67.13816191044221     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.2011771055380     
 GROUPROTATION> Rotating group O2CH2CH3 by    -27.74267593928867     
Qu       2260 E=      -57.9439096966 steps=  260 RMS= 0.58110E-04 Markov E=    -63.10444232     t=      313.7
 GROUPROTATION> Rotating group NH2 by    -96.46517710482311     
 GROUPROTATION> Rotating group AMIDE by    -114.7950076842082     
 GROUPROTATION> Rotating group CH2CH31 by    -164.9118082863628     
 GROUPROTATION> Rotating group O2CH2CH3 by     49.00093305647023     
Qu       2261 E=      -60.7794916324 steps=  286 RMS= 0.46846E-04 Markov E=    -63.10444232     t=      313.9
 GROUPROTATION> Rotating group NH2 by    -3.974427776121700     
Qu       2262 E=      -60.7794914130 steps=  167 RMS= 0.92932E-04 Markov E=    -60.77949163     t=      314.0
 GROUPROTATION> Rotating group NH2 by    -14.83371230515999     
 GROUPROTATION> Rotating group CH2CH32 by     8.349711566328880     
 GROUPROTATION> Rotating group O2CH2CH3 by    -100.8407642042494     
Qu       2263 E=      -56.9451772696 steps=  235 RMS= 0.63905E-04 Markov E=    -60.77949141     t=      314.1
 GROUPROTATION> Rotating group AMIDE by    -125.7336778821299     
 GROUPROTATION> Rotating group CH2CH32 by    -172.8826034945111     
Qu       2264 E=      -61.1115364364 steps=  269 RMS= 0.65340E-04 Markov E=    -56.94517727     t=      314.3
 GROUPROTATION> Rotating group NH2 by    -147.7550120444417     
 GROUPROTATION> Rotating group AMIDE by     65.22562423885249     
 GROUPROTATION> Rotating group CH2CH31 by     6.202035645480390     
 GROUPROTATION> Rotating group 2CH2CH3 by     169.3745883723428     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.1276161569854     
Qu       2265 E=      -57.9699325813 steps=  230 RMS= 0.31377E-04 Markov E=    -61.11153644     t=      314.4
 GROUPROTATION> Rotating group COO by     76.06447652719689     
 GROUPROTATION> Rotating group NH2 by    -37.78184753010613     
 GROUPROTATION> Rotating group CH2CH31 by    -69.56572982988519     
Qu       2266 E=      -52.7142615292 steps=  239 RMS= 0.66253E-04 Markov E=    -57.96993258     t=      314.5
 GROUPROTATION> Rotating group COO by     104.9619905507397     
 GROUPROTATION> Rotating group NH2 by    -90.73467630948643     
Qu       2267 E=      -58.5508018126 steps=  207 RMS= 0.95467E-04 Markov E=    -57.96993258     t=      314.6
 GROUPROTATION> Rotating group NH2 by     22.65038547774391     
 GROUPROTATION> Rotating group CH2CH31 by     90.47737088891418     
Qu       2268 E=      -58.1271254708 steps=  209 RMS= 0.57851E-04 Markov E=    -58.55080181     t=      314.8
 GROUPROTATION> Rotating group NH2 by    -34.16901158059195     
 GROUPROTATION> Rotating group AMIDE by    -146.1204583014727     
 GROUPROTATION> Rotating group 2CH2CH3 by     66.05545244526330     
 GROUPROTATION> Rotating group O2CH2CH3 by     15.02224744289490     
Qu       2269 E=      -58.9643431491 steps=  229 RMS= 0.69192E-04 Markov E=    -58.12712547     t=      314.9
 GROUPROTATION> Rotating group COO by     174.3193288493988     
 GROUPROTATION> Rotating group CH2CH32 by    -26.80531341610413     
Qu       2270 E=      -58.9643438105 steps=  202 RMS= 0.28398E-04 Markov E=    -58.96434315     t=      315.0
 GROUPROTATION> Rotating group COO by    -82.85797472475736     
 GROUPROTATION> Rotating group NH2 by    -105.0480875930627     
 GROUPROTATION> Rotating group CH2CH32 by     94.10274191245612     
 GROUPROTATION> Rotating group O2CH2CH3 by    -4.469338406687573     
Qu       2271 E=      -59.3922645095 steps=  256 RMS= 0.66645E-04 Markov E=    -58.96434381     t=      315.1
 GROUPROTATION> Rotating group COO by     119.2774402222982     
 GROUPROTATION> Rotating group CH2CH31 by    -131.1589962936608     
 GROUPROTATION> Rotating group CH2CH32 by    -28.92936397159414     
 GROUPROTATION> Rotating group 2CH2CH3 by    -179.9865445535425     
 GROUPROTATION> Rotating group O2CH2CH3 by    -89.12235033131932     
Qu       2272 E=      -50.6152593986 steps=  232 RMS= 0.77190E-04 Markov E=    -59.39226451     t=      315.3
 GROUPROTATION> Rotating group CH2CH31 by    -157.8661542264577     
 GROUPROTATION> Rotating group 2CH2CH3 by   -0.1280474817826049     
 GROUPROTATION> Rotating group O2CH2CH3 by     29.32290059545990     
Qu       2273 E=      -61.6490008153 steps=  216 RMS= 0.45571E-04 Markov E=    -59.39226451     t=      315.4
 GROUPROTATION> Rotating group CH2CH32 by    -60.97791580864729     
Qu       2274 E=      -61.6490008151 steps=  246 RMS= 0.58970E-04 Markov E=    -61.64900082     t=      315.5
 GROUPROTATION> Rotating group NH2 by     52.79899681197265     
 GROUPROTATION> Rotating group AMIDE by    -107.2077119171411     
 GROUPROTATION> Rotating group CH2CH32 by     14.87032134026837     
 GROUPROTATION> Rotating group 2CH2CH3 by     61.77848578652500     
Qu       2275 E=      -64.2312210144 steps=  292 RMS= 0.99497E-04 Markov E=    -61.64900082     t=      315.7
 GROUPROTATION> Rotating group COO by    -122.4939546183925     
 GROUPROTATION> Rotating group NH2 by     68.79308298274348     
Qu       2276 E=      -63.7701915005 steps=  240 RMS= 0.52860E-04 Markov E=    -64.23122101     t=      315.8
 GROUPROTATION> Rotating group NH2 by    -36.76133807171638     
 GROUPROTATION> Rotating group 2CH2CH3 by    -147.1957619598074     
 GROUPROTATION> Rotating group O2CH2CH3 by    -11.36528853102996     
Qu       2277 E=      -59.0529259495 steps=  261 RMS= 0.89999E-04 Markov E=    -64.23122101     t=      316.0
 GROUPROTATION> Rotating group CH2CH32 by     110.6950453865310     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.71302054946521     
Qu       2278 E=      -63.1438189141 steps=  224 RMS= 0.85074E-04 Markov E=    -64.23122101     t=      316.1
 GROUPROTATION> Rotating group CH2CH32 by    -155.8973813247561     
 GROUPROTATION> Rotating group 2CH2CH3 by     78.82868708872455     
 GROUPROTATION> Rotating group O2CH2CH3 by     88.57049420122145     
Qu       2279 E=      -59.8032593695 steps=  268 RMS= 0.82999E-04 Markov E=    -64.23122101     t=      316.3
 GROUPROTATION> Rotating group COO by     64.25686042844954     
 GROUPROTATION> Rotating group CH2CH32 by    -177.1619325753794     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.2017897009382     
Qu       2280 E=      -52.7723551432 steps=  253 RMS= 0.45662E-04 Markov E=    -64.23122101     t=      316.4
 GROUPROTATION> Rotating group COO by     75.54419577801406     
 GROUPROTATION> Rotating group CH2CH31 by     1.051146831811520     
 GROUPROTATION> Rotating group O2CH2CH3 by    -10.42848873509015     
Qu       2281 E=      -64.2312211444 steps=  225 RMS= 0.83999E-04 Markov E=    -64.23122101     t=      316.5
 GROUPROTATION> Rotating group COO by    -74.18262302520699     
 GROUPROTATION> Rotating group CH2CH31 by    -46.40986107323842     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.3146462248967     
Qu       2282 E=      -59.0529259788 steps=  287 RMS= 0.51500E-04 Markov E=    -64.23122114     t=      316.7
 GROUPROTATION> Rotating group NH2 by    -108.7194017025440     
 GROUPROTATION> Rotating group CH2CH32 by    -107.5078397236326     
 GROUPROTATION> Rotating group 2CH2CH3 by     80.48158443345419     
Qu       2283 E=      -59.9513129406 steps=  304 RMS= 0.93956E-04 Markov E=    -64.23122114     t=      316.9
 GROUPROTATION> Rotating group COO by    -44.02335422014097     
 GROUPROTATION> Rotating group NH2 by    -27.44704917037571     
 GROUPROTATION> Rotating group CH2CH32 by     8.387845572935220     
 GROUPROTATION> Rotating group 2CH2CH3 by     117.7738680963333     
Qu       2284 E=      -58.7299280612 steps=  273 RMS= 0.56014E-04 Markov E=    -59.95131294     t=      317.0
 GROUPROTATION> Rotating group COO by     38.59790914674610     
 GROUPROTATION> Rotating group NH2 by     110.7642463444125     
 GROUPROTATION> Rotating group AMIDE by    -2.182088113981677     
 GROUPROTATION> Rotating group CH2CH31 by     86.70105104214528     
Qu       2285 E=      -62.7610914224 steps=  241 RMS= 0.62854E-04 Markov E=    -59.95131294     t=      317.1
 GROUPROTATION> Rotating group COO by    -172.0681508303564     
 GROUPROTATION> Rotating group CH2CH31 by     148.3493034162356     
 GROUPROTATION> Rotating group CH2CH32 by     74.08671808719753     
 GROUPROTATION> Rotating group 2CH2CH3 by     76.62872111908837     
 GROUPROTATION> Rotating group O2CH2CH3 by     36.88885275229799     
Qu       2286 E=      -63.2946140932 steps=  273 RMS= 0.56470E-04 Markov E=    -62.76109142     t=      317.3
 GROUPROTATION> Rotating group AMIDE by    -26.73549942034710     
 GROUPROTATION> Rotating group CH2CH32 by    -68.08946435762869     
Qu       2287 E=      -62.7253734814 steps=  236 RMS= 0.62531E-04 Markov E=    -63.29461409     t=      317.4
 GROUPROTATION> Rotating group COO by    -3.208022203641598     
 GROUPROTATION> Rotating group NH2 by    -92.87793866679699     
 GROUPROTATION> Rotating group AMIDE by    -99.74293680154325     
 GROUPROTATION> Rotating group CH2CH31 by    -119.4561982233533     
Qu       2288 E=      -56.5487636236 steps=  247 RMS= 0.63899E-04 Markov E=    -62.72537348     t=      317.6
 GROUPROTATION> Rotating group NH2 by    -120.8382942907618     
 GROUPROTATION> Rotating group CH2CH31 by    -27.44448511647301     
 GROUPROTATION> Rotating group CH2CH32 by     23.18306127978213     
 GROUPROTATION> Rotating group 2CH2CH3 by     71.52855612704778     
 GROUPROTATION> Rotating group O2CH2CH3 by    -134.5152547903019     
Qu       2289 E=      -61.3272460826 steps=  343 RMS= 0.65566E-04 Markov E=    -62.72537348     t=      317.8
 GROUPROTATION> Rotating group COO by     129.4737229878678     
 GROUPROTATION> Rotating group NH2 by    -111.6786364435527     
 GROUPROTATION> Rotating group CH2CH32 by     99.80077199104326     
 GROUPROTATION> Rotating group 2CH2CH3 by     121.5586009137359     
Qu       2290 E=      -57.5076595694 steps=  236 RMS= 0.74202E-04 Markov E=    -62.72537348     t=      317.9
 GROUPROTATION> Rotating group COO by     7.043344483147784     
 GROUPROTATION> Rotating group NH2 by     152.2728931571801     
 GROUPROTATION> Rotating group AMIDE by    -20.66139385025571     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.4493585381823     
Qu       2291 E=      -60.1261904740 steps=  239 RMS= 0.77082E-04 Markov E=    -62.72537348     t=      318.0
 GROUPROTATION> Rotating group COO by     179.2929473031224     
 GROUPROTATION> Rotating group NH2 by    -50.68485567752610     
 GROUPROTATION> Rotating group CH2CH31 by     29.45912132605523     
 GROUPROTATION> Rotating group O2CH2CH3 by     38.54263372957860     
Qu       2292 E=      -62.2580383841 steps=  225 RMS= 0.76420E-04 Markov E=    -62.72537348     t=      318.2
 GROUPROTATION> Rotating group COO by    -131.7552111426648     
 GROUPROTATION> Rotating group NH2 by    -152.7091630068110     
 GROUPROTATION> Rotating group O2CH2CH3 by    -24.90623403988013     
Qu       2293 E=      -61.5886219877 steps=  250 RMS= 0.76083E-04 Markov E=    -62.25803838     t=      318.3
 GROUPROTATION> Rotating group 2CH2CH3 by     7.203112887310685     
Qu       2294 E=      -61.5886216766 steps=  210 RMS= 0.90243E-04 Markov E=    -61.58862199     t=      318.4
 GROUPROTATION> Rotating group COO by     96.88834344055884     
 GROUPROTATION> Rotating group NH2 by    -123.8252454076523     
Qu       2295 E=      -62.1701818785 steps=  221 RMS= 0.84527E-04 Markov E=    -61.58862168     t=      318.5
 GROUPROTATION> Rotating group COO by    -99.02802874629228     
 GROUPROTATION> Rotating group NH2 by    -94.48250945997295     
 GROUPROTATION> Rotating group CH2CH31 by    -65.36242197469596     
 GROUPROTATION> Rotating group 2CH2CH3 by     11.42640489711979     
Qu       2296 E=      -60.1280688293 steps=  231 RMS= 0.69861E-04 Markov E=    -62.17018188     t=      318.7
 GROUPROTATION> Rotating group COO by    -30.46983451034803     
 GROUPROTATION> Rotating group NH2 by    -113.4710466480503     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.73950470269561     
 GROUPROTATION> Rotating group O2CH2CH3 by    -70.60719329706943     
Qu       2297 E=      -62.3200125230 steps=  248 RMS= 0.42797E-04 Markov E=    -62.17018188     t=      318.8
 GROUPROTATION> Rotating group COO by     55.42494703160548     
 GROUPROTATION> Rotating group NH2 by     17.45940068282227     
 GROUPROTATION> Rotating group CH2CH32 by     74.77625679983031     
 GROUPROTATION> Rotating group O2CH2CH3 by     57.90129291983034     
Qu       2298 E=      -62.7253740917 steps=  319 RMS= 0.68629E-04 Markov E=    -62.32001252     t=      319.0
 GROUPROTATION> Rotating group COO by    -40.34550331002514     
 GROUPROTATION> Rotating group AMIDE by    -107.8795952114902     
 GROUPROTATION> Rotating group O2CH2CH3 by     5.730471439461677     
Qu       2299 E=      -60.0479973902 steps=  239 RMS= 0.86386E-04 Markov E=    -62.72537409     t=      319.1
 GROUPROTATION> Rotating group COO by    -164.8643726140118     
Qu       2300 E=      -62.7253734462 steps=  211 RMS= 0.98187E-04 Markov E=    -62.72537409     t=      319.2
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -84.53795241699258     
 GROUPROTATION> Rotating group NH2 by    -105.7784102374620     
Qu       2301 E=      -61.5886216261 steps=  236 RMS= 0.89993E-04 Markov E=    -62.72537345     t=      319.4
 GROUPROTATION> Rotating group COO by    -98.36455875294020     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.77428782748021     
Qu       2302 E=      -62.2580382496 steps=  246 RMS= 0.89684E-04 Markov E=    -62.72537345     t=      319.5
 GROUPROTATION> Rotating group COO by    -88.41026931001370     
 GROUPROTATION> Rotating group NH2 by     77.26872915485077     
 GROUPROTATION> Rotating group AMIDE by     11.56707906740606     
 GROUPROTATION> Rotating group CH2CH31 by    -55.83409019483751     
 GROUPROTATION> Rotating group CH2CH32 by    -178.0068890473953     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.58042823855696     
Qu       2303 E=      -62.7509760409 steps=  323 RMS= 0.59220E-04 Markov E=    -62.25803825     t=      319.7
 GROUPROTATION> Rotating group NH2 by     102.5650575320576     
 GROUPROTATION> Rotating group CH2CH32 by     124.9382598100042     
 GROUPROTATION> Rotating group 2CH2CH3 by    -7.606188262085888     
Qu       2304 E=      -61.1557290917 steps=  195 RMS= 0.90974E-04 Markov E=    -62.75097604     t=      319.8
 GROUPROTATION> Rotating group COO by     94.30504929244910     
 GROUPROTATION> Rotating group CH2CH32 by    -6.909476567531057     
Qu       2305 E=      -62.7509764759 steps=  236 RMS= 0.42805E-04 Markov E=    -62.75097604     t=      320.0
 GROUPROTATION> Rotating group COO by    -167.3419625752909     
 GROUPROTATION> Rotating group CH2CH32 by    -136.1860645298388     
Qu       2306 E=      -62.1701811636 steps=  218 RMS= 0.99934E-04 Markov E=    -62.75097648     t=      320.1
 GROUPROTATION> Rotating group COO by    -90.91488746007447     
 GROUPROTATION> Rotating group NH2 by     15.40368296028755     
 GROUPROTATION> Rotating group CH2CH31 by    -84.62766490181427     
 GROUPROTATION> Rotating group CH2CH32 by    -33.63185416362697     
Qu       2307 E=      -59.8886518412 steps=  238 RMS= 0.95267E-04 Markov E=    -62.17018116     t=      320.2
 GROUPROTATION> Rotating group COO by    -67.28568241347027     
Qu       2308 E=      -59.8886523693 steps=  225 RMS= 0.43304E-04 Markov E=    -59.88865184     t=      320.4
 GROUPROTATION> Rotating group COO by     26.46122244806234     
 GROUPROTATION> Rotating group AMIDE by     10.32850523864124     
 GROUPROTATION> Rotating group CH2CH31 by     149.9679764371501     
 GROUPROTATION> Rotating group CH2CH32 by    -139.8983049321085     
Qu       2309 E=      -62.7509765252 steps=  241 RMS= 0.60263E-04 Markov E=    -59.88865237     t=      320.5
Qu       2310 E=      -62.7509765252 steps=    0 RMS= 0.60263E-04 Markov E=    -62.75097653     t=      320.5
 GROUPROTATION> Rotating group NH2 by    -9.578969899841079     
 GROUPROTATION> Rotating group AMIDE by     10.95774126195654     
 GROUPROTATION> Rotating group CH2CH32 by     82.89177670758124     
Qu       2311 E=      -61.5750240375 steps=  224 RMS= 0.22659E-04 Markov E=    -62.75097653     t=      320.6
 GROUPROTATION> Rotating group NH2 by    -57.20305085254914     
 GROUPROTATION> Rotating group AMIDE by    -108.7663321040893     
 GROUPROTATION> Rotating group CH2CH31 by    -128.6163447513705     
 GROUPROTATION> Rotating group CH2CH32 by    -19.83241803424509     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.77307929377748     
Qu       2312 E=      -59.2869288114 steps=  310 RMS= 0.79573E-04 Markov E=    -62.75097653     t=      320.8
 GROUPROTATION> Rotating group COO by    -130.4768702099505     
 GROUPROTATION> Rotating group AMIDE by     86.88144624009031     
 GROUPROTATION> Rotating group CH2CH31 by     37.61688714253790     
Qu       2313 E=      -62.7509760409 steps=  274 RMS= 0.45834E-04 Markov E=    -62.75097653     t=      321.0
 GROUPROTATION> Rotating group COO by    -33.24412043019578     
 GROUPROTATION> Rotating group CH2CH31 by     141.4537982884492     
 GROUPROTATION> Rotating group O2CH2CH3 by     156.6539843233367     
Qu       2314 E=      -58.7295816833 steps=  228 RMS= 0.90507E-04 Markov E=    -62.75097604     t=      321.1
 GROUPROTATION> Rotating group AMIDE by    -89.24933306697355     
Qu       2315 E=      -60.6399722585 steps=  252 RMS= 0.96757E-04 Markov E=    -62.75097604     t=      321.2
 GROUPROTATION> Rotating group NH2 by    -159.9685265485464     
 GROUPROTATION> Rotating group CH2CH31 by     161.5885563514191     
 GROUPROTATION> Rotating group CH2CH32 by    -19.63539828977825     
 GROUPROTATION> Rotating group O2CH2CH3 by     49.68671959659579     
Qu       2316 E=      -57.1076362373 steps=  253 RMS= 0.65930E-04 Markov E=    -60.63997226     t=      321.4
 GROUPROTATION> Rotating group COO by    -139.6794741131972     
 GROUPROTATION> Rotating group NH2 by    -90.90918916192054     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.7101419573439     
Qu       2317 E=      -60.5535722419 steps=  311 RMS= 0.55727E-04 Markov E=    -57.10763624     t=      321.5
 GROUPROTATION> Rotating group COO by     155.0167362203916     
 GROUPROTATION> Rotating group NH2 by    -108.5596773788134     
 GROUPROTATION> Rotating group 2CH2CH3 by     148.8178678790752     
Qu       2318 E=      -59.2814572439 steps=  341 RMS= 0.60353E-04 Markov E=    -60.55357224     t=      321.7
 GROUPROTATION> Rotating group AMIDE by    -107.6203937807043     
 GROUPROTATION> Rotating group 2CH2CH3 by    -101.2542571211941     
 GROUPROTATION> Rotating group O2CH2CH3 by     59.58594634136626     
Qu       2319 E=      -63.0699757664 steps=  329 RMS= 0.70294E-04 Markov E=    -60.55357224     t=      321.9
 GROUPROTATION> Rotating group COO by     41.45302095256359     
 GROUPROTATION> Rotating group NH2 by     130.2588619976517     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.92728487709412     
Qu       2320 E=      -64.2312211457 steps=  241 RMS= 0.60334E-04 Markov E=    -63.06997577     t=      322.1
 GROUPROTATION> Rotating group COO by     61.69575227459192     
 GROUPROTATION> Rotating group NH2 by    -24.19731976426216     
 GROUPROTATION> Rotating group AMIDE by    -161.2673845233681     
 GROUPROTATION> Rotating group CH2CH31 by    -107.9493722396570     
Qu       2321 E=      -60.6642809416 steps=  223 RMS= 0.59979E-04 Markov E=    -64.23122115     t=      322.2
 GROUPROTATION> Rotating group COO by    -107.9640781180221     
 GROUPROTATION> Rotating group AMIDE by     122.6646925847760     
 GROUPROTATION> Rotating group O2CH2CH3 by    -177.9575561540331     
Qu       2322 E=      -57.6065845228 steps=  292 RMS= 0.73992E-04 Markov E=    -64.23122115     t=      322.4
 GROUPROTATION> Rotating group COO by     174.8093446792910     
 GROUPROTATION> Rotating group NH2 by    -142.7650373348758     
Qu       2323 E=      -63.0699752203 steps=  228 RMS= 0.46300E-04 Markov E=    -64.23122115     t=      322.5
 GROUPROTATION> Rotating group COO by     45.60095038929364     
 GROUPROTATION> Rotating group NH2 by    -150.5785300039678     
 GROUPROTATION> Rotating group AMIDE by     45.33253648792294     
Qu       2324 E=      -63.7701914818 steps=  229 RMS= 0.58896E-04 Markov E=    -63.06997522     t=      322.6
 GROUPROTATION> Rotating group AMIDE by     136.2980295390745     
 GROUPROTATION> Rotating group CH2CH31 by    -48.49822004536038     
Qu       2325 E=      -61.7474176874 steps=  244 RMS= 0.44290E-04 Markov E=    -63.77019148     t=      322.8
 GROUPROTATION> Rotating group NH2 by     26.74412832824977     
 GROUPROTATION> Rotating group AMIDE by    -11.56140721038097     
 GROUPROTATION> Rotating group CH2CH31 by    -164.3271659487102     
 GROUPROTATION> Rotating group 2CH2CH3 by     169.3452967597498     
Qu       2326 E=      -58.2806388164 steps=  333 RMS= 0.80763E-04 Markov E=    -61.74741769     t=      323.0
 GROUPROTATION> Rotating group CH2CH31 by    -48.57831683376956     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.2149387929796     
Qu       2327 E=      -58.0076189377 steps=  230 RMS= 0.83407E-04 Markov E=    -61.74741769     t=      323.1
 GROUPROTATION> Rotating group COO by     42.94231645396562     
 GROUPROTATION> Rotating group NH2 by    -102.3069435074078     
 GROUPROTATION> Rotating group CH2CH31 by     75.16144573724063     
 GROUPROTATION> Rotating group CH2CH32 by    -176.1250939845490     
 GROUPROTATION> Rotating group 2CH2CH3 by    -111.1245916852844     
Qu       2328 E=      -55.5474350863 steps=  236 RMS= 0.66017E-04 Markov E=    -61.74741769     t=      323.2
 GROUPROTATION> Rotating group NH2 by    -54.69247480028407     
 GROUPROTATION> Rotating group CH2CH31 by    -41.93378250865064     
 GROUPROTATION> Rotating group CH2CH32 by     158.5889698606145     
 GROUPROTATION> Rotating group O2CH2CH3 by    -172.9076178770975     
Qu       2329 E=      -56.3558671543 steps=  212 RMS= 0.95515E-04 Markov E=    -61.74741769     t=      323.3
 GROUPROTATION> Rotating group NH2 by    -58.86446230368311     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.4090625818648     
Qu       2330 E=      -58.0076187905 steps=  219 RMS= 0.94832E-04 Markov E=    -61.74741769     t=      323.5
 GROUPROTATION> Rotating group COO by    -70.88403270509970     
 GROUPROTATION> Rotating group CH2CH31 by    0.2602517883368050     
 GROUPROTATION> Rotating group CH2CH32 by     59.45504068562021     
 GROUPROTATION> Rotating group 2CH2CH3 by    -109.0341638402355     
 GROUPROTATION> Rotating group O2CH2CH3 by     30.69961129600085     
Qu       2331 E=      -56.6060603688 steps=  241 RMS= 0.65641E-04 Markov E=    -61.74741769     t=      323.6
 GROUPROTATION> Rotating group COO by    -15.40392292912699     
 GROUPROTATION> Rotating group NH2 by     130.9646326459624     
 GROUPROTATION> Rotating group AMIDE by     112.7285492379820     
 GROUPROTATION> Rotating group CH2CH31 by     95.53337677555339     
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.99054723962260     
Qu       2332 E=      -62.3109241337 steps=  308 RMS= 0.86350E-04 Markov E=    -61.74741769     t=      323.8
 GROUPROTATION> Rotating group COO by   -0.6248865477959065     
 GROUPROTATION> Rotating group NH2 by     138.1979558606974     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.82617240483144     
Qu       2333 E=      -63.4089884985 steps=  240 RMS= 0.45567E-04 Markov E=    -62.31092413     t=      323.9
 GROUPROTATION> Rotating group COO by     88.26636699488024     
 GROUPROTATION> Rotating group AMIDE by     154.8838434792339     
 GROUPROTATION> Rotating group CH2CH32 by    -115.7353806726245     
 GROUPROTATION> Rotating group O2CH2CH3 by     15.79372871052483     
Qu       2334 E=      -60.1273209927 steps=  257 RMS= 0.38181E-04 Markov E=    -63.40898850     t=      324.0
 GROUPROTATION> Rotating group COO by    -30.08293088581127     
 GROUPROTATION> Rotating group CH2CH31 by     55.20540286414747     
Qu       2335 E=      -61.9716884201 steps=  248 RMS= 0.48220E-04 Markov E=    -63.40898850     t=      324.2
 GROUPROTATION> Rotating group COO by    -170.4200275804116     
 GROUPROTATION> Rotating group NH2 by     33.66346518288180     
 GROUPROTATION> Rotating group AMIDE by     126.6487697301138     
 GROUPROTATION> Rotating group CH2CH31 by     110.7528207965086     
 GROUPROTATION> Rotating group CH2CH32 by     49.36760063111995     
 GROUPROTATION> Rotating group 2CH2CH3 by    -169.9948939108364     
Qu       2336 E=      -60.6462253748 steps=  303 RMS= 0.65419E-04 Markov E=    -63.40898850     t=      324.3
 GROUPROTATION> Rotating group COO by     173.8770990398252     
 GROUPROTATION> Rotating group NH2 by     16.89512080843842     
 GROUPROTATION> Rotating group AMIDE by    -115.2732976876669     
 GROUPROTATION> Rotating group CH2CH31 by     43.84277256394291     
 GROUPROTATION> Rotating group CH2CH32 by    -81.66328251226747     
Qu       2337 E=      -60.1273216009 steps=  242 RMS= 0.91232E-04 Markov E=    -63.40898850     t=      324.5
 GROUPROTATION> Rotating group COO by     39.08402388021565     
Qu       2338 E=      -63.4089877279 steps=  200 RMS= 0.98341E-04 Markov E=    -63.40898850     t=      324.6
 GROUPROTATION> Rotating group NH2 by     144.4204272728635     
 GROUPROTATION> Rotating group CH2CH32 by     10.37624467326368     
Qu       2339 E=      -63.0028008784 steps=  227 RMS= 0.94209E-04 Markov E=    -63.40898773     t=      324.7
 GROUPROTATION> Rotating group COO by    -96.86870359066499     
 GROUPROTATION> Rotating group CH2CH31 by    -86.39403211342683     
 GROUPROTATION> Rotating group CH2CH32 by     171.5037857467296     
Qu       2340 E=      -62.7234703578 steps=  252 RMS= 0.37471E-04 Markov E=    -63.00280088     t=      324.9
 GROUPROTATION> Rotating group COO by     123.5183676802950     
 GROUPROTATION> Rotating group AMIDE by     168.4357043162920     
 GROUPROTATION> Rotating group CH2CH31 by     10.51030351952438     
 GROUPROTATION> Rotating group CH2CH32 by     44.63302784548008     
 GROUPROTATION> Rotating group O2CH2CH3 by    -77.84302189568996     
Qu       2341 E=      -60.6897923095 steps=  287 RMS= 0.60877E-04 Markov E=    -62.72347036     t=      325.0
 GROUPROTATION> Rotating group COO by    -175.5188522913616     
 GROUPROTATION> Rotating group NH2 by    -7.759552334947211     
 GROUPROTATION> Rotating group AMIDE by    -134.7337085983717     
 GROUPROTATION> Rotating group CH2CH32 by     172.3161011446032     
 GROUPROTATION> Rotating group 2CH2CH3 by    -96.80033980031750     
Qu       2342 E=      -58.6062562217 steps=  326 RMS= 0.71360E-04 Markov E=    -62.72347036     t=      325.2
 GROUPROTATION> Rotating group NH2 by    -105.7687587774608     
Qu       2343 E=      -63.1438189144 steps=  236 RMS= 0.47370E-04 Markov E=    -62.72347036     t=      325.3
 GROUPROTATION> Rotating group COO by    -151.9680912446246     
Qu       2344 E=      -63.1438176451 steps=  200 RMS= 0.71227E-04 Markov E=    -63.14381891     t=      325.5
 GROUPROTATION> Rotating group COO by    -69.33148606120737     
 GROUPROTATION> Rotating group NH2 by    -42.72062429884607     
 GROUPROTATION> Rotating group AMIDE by   -0.2416178703015426     
 GROUPROTATION> Rotating group CH2CH31 by     176.0884563472802     
 GROUPROTATION> Rotating group 2CH2CH3 by     68.57812407457767     
 GROUPROTATION> Rotating group O2CH2CH3 by     51.64838672005536     
Qu       2345 E=      -60.1280687112 steps=  224 RMS= 0.71783E-04 Markov E=    -63.14381765     t=      325.6
 GROUPROTATION> Rotating group NH2 by     27.18329902264755     
 GROUPROTATION> Rotating group CH2CH31 by     123.6693709036633     
 GROUPROTATION> Rotating group CH2CH32 by     57.21458965792896     
 GROUPROTATION> Rotating group 2CH2CH3 by     7.532647509895245     
Qu       2346 E=      -62.7610909563 steps=  240 RMS= 0.37096E-04 Markov E=    -63.14381765     t=      325.7
 GROUPROTATION> Rotating group COO by     43.93964358296141     
 GROUPROTATION> Rotating group CH2CH31 by     130.0942881967264     
 GROUPROTATION> Rotating group CH2CH32 by    -114.7810122922401     
Qu       2347 E=      -62.3200120182 steps=  244 RMS= 0.86303E-04 Markov E=    -62.76109096     t=      325.8
 GROUPROTATION> Rotating group COO by    -67.55014865276962     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.8791568125715     
 GROUPROTATION> Rotating group O2CH2CH3 by     142.4952609385543     
Qu       2348 E=      -60.6462245986 steps=  394 RMS= 0.70049E-04 Markov E=    -62.32001202     t=      326.1
 GROUPROTATION> Rotating group NH2 by    -109.1583957900824     
 GROUPROTATION> Rotating group CH2CH31 by    -140.0114280885435     
 GROUPROTATION> Rotating group CH2CH32 by     24.98817127449346     
Qu       2349 E=      -59.6733792665 steps=  289 RMS= 0.81651E-04 Markov E=    -62.32001202     t=      326.2
 GROUPROTATION> Rotating group COO by     6.226005659937499     
 GROUPROTATION> Rotating group CH2CH32 by    -157.5913634436403     
 GROUPROTATION> Rotating group 2CH2CH3 by    -13.04914632455427     
 GROUPROTATION> Rotating group O2CH2CH3 by    -88.24434267013844     
Qu       2350 E=      -61.6897089734 steps=  347 RMS= 0.45024E-04 Markov E=    -59.67337927     t=      326.5
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     22.06168208441295     
 GROUPROTATION> Rotating group CH2CH32 by     26.85610706473803     
Qu       2351 E=      -61.6897089736 steps=  226 RMS= 0.23032E-04 Markov E=    -61.68970897     t=      326.6
 GROUPROTATION> Rotating group NH2 by     163.6657306731825     
 GROUPROTATION> Rotating group AMIDE by    -167.7116260063026     
Qu       2352 E=      -60.1273210343 steps=  224 RMS= 0.20050E-04 Markov E=    -61.68970897     t=      326.7
 GROUPROTATION> Rotating group COO by     173.6545770123847     
 GROUPROTATION> Rotating group NH2 by    -52.19313612926502     
 GROUPROTATION> Rotating group 2CH2CH3 by    -108.0257240953797     
Qu       2353 E=      -55.5474359479 steps=  219 RMS= 0.73708E-04 Markov E=    -60.12732103     t=      326.8
 GROUPROTATION> Rotating group COO by     118.5791198256181     
 GROUPROTATION> Rotating group NH2 by     155.7159811218480     
 GROUPROTATION> Rotating group O2CH2CH3 by    -59.06485408536168     
Qu       2354 E=      -60.2314911059 steps=  273 RMS= 0.71998E-04 Markov E=    -60.12732103     t=      327.0
 GROUPROTATION> Rotating group CH2CH32 by    -29.95616058821289     
Qu       2355 E=      -60.2314910596 steps=  213 RMS= 0.54616E-04 Markov E=    -60.23149111     t=      327.1
 GROUPROTATION> Rotating group CH2CH31 by     151.4522268365497     
Qu       2356 E=      -60.0542943266 steps=  238 RMS= 0.53551E-04 Markov E=    -60.23149106     t=      327.2
 GROUPROTATION> Rotating group COO by     174.9805028163362     
 GROUPROTATION> Rotating group NH2 by     32.80112267476788     
 GROUPROTATION> Rotating group CH2CH32 by    -133.0316540489530     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.0959166739021     
Qu       2357 E=      -58.1945808695 steps=  243 RMS= 0.87212E-04 Markov E=    -60.05429433     t=      327.4
 GROUPROTATION> Rotating group COO by    -144.2207784415533     
 GROUPROTATION> Rotating group CH2CH32 by     140.3505617549727     
 GROUPROTATION> Rotating group 2CH2CH3 by    -107.4945697490352     
Qu       2358 E=      -60.6399728440 steps=  229 RMS= 0.36819E-04 Markov E=    -58.19458087     t=      327.5
 GROUPROTATION> Rotating group COO by     10.16076061505731     
 GROUPROTATION> Rotating group NH2 by     72.07346736708006     
 GROUPROTATION> Rotating group CH2CH31 by    -128.4855230977721     
 GROUPROTATION> Rotating group 2CH2CH3 by     67.06650412428064     
Qu       2359 E=      -58.2477619798 steps=  280 RMS= 0.86323E-04 Markov E=    -60.63997284     t=      327.6
 GROUPROTATION> Rotating group 2CH2CH3 by    0.2327164677436144     
 GROUPROTATION> Rotating group O2CH2CH3 by     36.15122603245238     
Qu       2360 E=      -60.6399728664 steps=  253 RMS= 0.90060E-04 Markov E=    -60.63997284     t=      327.8
 GROUPROTATION> Rotating group COO by     71.48975410988966     
 GROUPROTATION> Rotating group NH2 by    -157.4646181064865     
 GROUPROTATION> Rotating group AMIDE by     131.6258387383120     
 GROUPROTATION> Rotating group CH2CH31 by     132.0518580471602     
 GROUPROTATION> Rotating group CH2CH32 by    -158.9361951010092     
 GROUPROTATION> Rotating group 2CH2CH3 by    -96.37138675504777     
Qu       2361 E=      -63.1438188416 steps=  259 RMS= 0.74941E-04 Markov E=    -60.63997287     t=      327.9
 GROUPROTATION> Rotating group COO by    -111.8720659295130     
 GROUPROTATION> Rotating group NH2 by    0.8399893127226443     
 GROUPROTATION> Rotating group CH2CH31 by    -29.03678676395110     
 GROUPROTATION> Rotating group CH2CH32 by    -7.971393046571951     
 GROUPROTATION> Rotating group 2CH2CH3 by     96.71966937720116     
Qu       2362 E=      -61.7474409917 steps=  282 RMS= 0.79496E-04 Markov E=    -63.14381884     t=      328.1
 GROUPROTATION> Rotating group COO by    -5.170981174791152     
 GROUPROTATION> Rotating group CH2CH31 by    -130.4981871974290     
 GROUPROTATION> Rotating group O2CH2CH3 by    -123.9032658076757     
Qu       2363 E=      -60.9983596836 steps=  273 RMS= 0.61618E-04 Markov E=    -63.14381884     t=      328.2
 GROUPROTATION> Rotating group NH2 by     87.60763616118012     
 GROUPROTATION> Rotating group AMIDE by     58.60084636874866     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.88400172156814     
Qu       2364 E=      -62.7234703575 steps=  235 RMS= 0.70956E-04 Markov E=    -63.14381884     t=      328.4
 GROUPROTATION> Rotating group COO by     97.55456080235744     
 GROUPROTATION> Rotating group NH2 by    -85.22346999441567     
 GROUPROTATION> Rotating group CH2CH31 by    -67.79784101180647     
 GROUPROTATION> Rotating group O2CH2CH3 by     4.852792265556971     
Qu       2365 E=      -62.3200120192 steps=  260 RMS= 0.59068E-04 Markov E=    -62.72347036     t=      328.5
 GROUPROTATION> Rotating group COO by    -63.18921745027409     
 GROUPROTATION> Rotating group AMIDE by    -9.951095679615234     
 GROUPROTATION> Rotating group CH2CH32 by     60.27111019425161     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.41854271511499     
Qu       2366 E=      -62.3200119583 steps=  249 RMS= 0.86464E-04 Markov E=    -62.32001202     t=      328.7
 GROUPROTATION> Rotating group COO by    -152.7155347463881     
 GROUPROTATION> Rotating group NH2 by    -15.63649788340814     
 GROUPROTATION> Rotating group O2CH2CH3 by    -137.8512741263600     
Qu       2367 E=      -60.9983596838 steps=  227 RMS= 0.35393E-04 Markov E=    -62.32001196     t=      328.8
 GROUPROTATION> Rotating group COO by     126.8523297111303     
 GROUPROTATION> Rotating group NH2 by    -14.21160918282192     
 GROUPROTATION> Rotating group AMIDE by    -66.08429139337311     
Qu       2368 E=      -62.3200119868 steps=  246 RMS= 0.95571E-04 Markov E=    -62.32001196     t=      328.9
 GROUPROTATION> Rotating group COO by     101.7291044982491     
 GROUPROTATION> Rotating group AMIDE by     61.42234812810281     
 GROUPROTATION> Rotating group CH2CH31 by    -6.936054784895695     
 GROUPROTATION> Rotating group O2CH2CH3 by    -171.4116333153861     
Qu       2369 E=      -60.9983586256 steps=  384 RMS= 0.94049E-04 Markov E=    -62.32001199     t=      329.2
 GROUPROTATION> Rotating group COO by    -44.82739361227900     
 GROUPROTATION> Rotating group AMIDE by    -159.7209835757603     
 GROUPROTATION> Rotating group CH2CH31 by    -120.4684962620316     
Qu       2370 E=      -55.8124873925 steps=  234 RMS= 0.29160E-04 Markov E=    -60.99835863     t=      329.3
 GROUPROTATION> Rotating group NH2 by     34.26987737315041     
 GROUPROTATION> Rotating group CH2CH31 by    -40.11953888368655     
Qu       2371 E=      -60.9983584221 steps=  214 RMS= 0.92866E-04 Markov E=    -60.99835863     t=      329.4
 GROUPROTATION> Rotating group CH2CH32 by    -16.05506288411686     
 GROUPROTATION> Rotating group O2CH2CH3 by     106.9414140997389     
Qu       2372 E=      -62.3200120196 steps=  236 RMS= 0.51276E-04 Markov E=    -60.99835842     t=      329.5
 GROUPROTATION> Rotating group COO by    -131.1427951809334     
Qu       2373 E=      -62.3200123910 steps=  226 RMS= 0.61856E-04 Markov E=    -62.32001202     t=      329.7
 GROUPROTATION> Rotating group NH2 by     155.8199494199650     
Qu       2374 E=      -61.9911844291 steps=  218 RMS= 0.87380E-04 Markov E=    -62.32001239     t=      329.8
 GROUPROTATION> Rotating group COO by     159.2552293966058     
 GROUPROTATION> Rotating group NH2 by    -111.7886710148708     
 GROUPROTATION> Rotating group AMIDE by    -154.3207017746273     
 GROUPROTATION> Rotating group CH2CH32 by    -6.999232520885954     
Qu       2375 E=      -59.6418979860 steps=  211 RMS= 0.58195E-04 Markov E=    -61.99118443     t=      329.9
 GROUPROTATION> Rotating group NH2 by     134.5947202494396     
 GROUPROTATION> Rotating group AMIDE by    -158.9810076223943     
 GROUPROTATION> Rotating group CH2CH31 by    -53.59774093999453     
Qu       2376 E=      -58.5719068397 steps=  263 RMS= 0.52576E-04 Markov E=    -61.99118443     t=      330.0
 GROUPROTATION> Rotating group COO by    -122.3917501583982     
 GROUPROTATION> Rotating group NH2 by     169.2998735562613     
 GROUPROTATION> Rotating group CH2CH32 by    -23.12567432924080     
Qu       2377 E=      -61.3272460822 steps=  232 RMS= 0.99098E-04 Markov E=    -61.99118443     t=      330.2
 GROUPROTATION> Rotating group NH2 by     174.0302732458521     
 GROUPROTATION> Rotating group CH2CH31 by     11.09060673181814     
 GROUPROTATION> Rotating group 2CH2CH3 by     29.16734669449630     
Qu       2378 E=      -62.3200120195 steps=  242 RMS= 0.44847E-04 Markov E=    -61.32724608     t=      330.3
 GROUPROTATION> Rotating group COO by    -27.20151647421957     
 GROUPROTATION> Rotating group AMIDE by    -171.5866207439994     
 GROUPROTATION> Rotating group CH2CH31 by     159.9964220235084     
 GROUPROTATION> Rotating group CH2CH32 by    -85.83931805858762     
Qu       2379 E=      -61.6490002664 steps=  231 RMS= 0.67727E-04 Markov E=    -62.32001202     t=      330.4
 GROUPROTATION> Rotating group COO by    -13.11410031602803     
 GROUPROTATION> Rotating group NH2 by     67.99343593562104     
 GROUPROTATION> Rotating group AMIDE by    0.2806707462985791     
 GROUPROTATION> Rotating group CH2CH32 by    -157.9384215267465     
 GROUPROTATION> Rotating group O2CH2CH3 by    -109.2929368902583     
Qu       2380 E=      -55.8938471491 steps=  237 RMS= 0.99706E-04 Markov E=    -61.64900027     t=      330.6
 GROUPROTATION> Rotating group CH2CH31 by    -179.0301276717623     
 GROUPROTATION> Rotating group CH2CH32 by     98.31311434932506     
 GROUPROTATION> Rotating group 2CH2CH3 by    -158.3237667955556     
Qu       2381 E=      -54.6387203994 steps=  234 RMS= 0.43563E-04 Markov E=    -61.64900027     t=      330.7
 GROUPROTATION> Rotating group COO by     15.14469642589976     
 GROUPROTATION> Rotating group NH2 by    -19.27558578699515     
 GROUPROTATION> Rotating group CH2CH31 by    -34.29724288898387     
 GROUPROTATION> Rotating group CH2CH32 by    -177.5445860433716     
 GROUPROTATION> Rotating group O2CH2CH3 by     38.28408296331267     
Qu       2382 E=      -57.8939635796 steps=  289 RMS= 0.67997E-04 Markov E=    -61.64900027     t=      330.9
 GROUPROTATION> Rotating group NH2 by     27.42113317958331     
 GROUPROTATION> Rotating group CH2CH31 by     170.2876094093164     
Qu       2383 E=      -60.7794910398 steps=  218 RMS= 0.73377E-04 Markov E=    -61.64900027     t=      331.0
 GROUPROTATION> Rotating group COO by    -11.33112587994084     
 GROUPROTATION> Rotating group AMIDE by     89.85420503667996     
 GROUPROTATION> Rotating group CH2CH32 by     98.88618468331882     
 GROUPROTATION> Rotating group O2CH2CH3 by    -174.6519190537369     
Qu       2384 E=      -60.1718090676 steps=  253 RMS= 0.48266E-04 Markov E=    -61.64900027     t=      331.1
 GROUPROTATION> Rotating group COO by     158.4221153021219     
 GROUPROTATION> Rotating group NH2 by     71.91181000337106     
 GROUPROTATION> Rotating group 2CH2CH3 by    -50.32631730676426     
 GROUPROTATION> Rotating group O2CH2CH3 by    -56.15569818191742     
Qu       2385 E=      -61.7474181070 steps=  284 RMS= 0.60130E-04 Markov E=    -61.64900027     t=      331.3
 GROUPROTATION> Rotating group NH2 by     85.30266712715967     
 GROUPROTATION> Rotating group 2CH2CH3 by    -63.60478721211378     
Qu       2386 E=      -60.5535722416 steps=  270 RMS= 0.65480E-04 Markov E=    -61.74741811     t=      331.4
 GROUPROTATION> Rotating group COO by    -162.3105792773378     
 GROUPROTATION> Rotating group AMIDE by    -12.11053197162707     
 GROUPROTATION> Rotating group CH2CH31 by     49.57159803275913     
 GROUPROTATION> Rotating group 2CH2CH3 by     60.09576741373469     
Qu       2387 E=      -61.7474176864 steps=  263 RMS= 0.80109E-04 Markov E=    -61.74741811     t=      331.6
 GROUPROTATION> Rotating group COO by    -50.75935144105713     
 GROUPROTATION> Rotating group NH2 by    -66.80815793413467     
 GROUPROTATION> Rotating group CH2CH31 by    -72.81657314610982     
 GROUPROTATION> Rotating group O2CH2CH3 by    -146.5473187715218     
Qu       2388 E=      -54.8036025099 steps=  285 RMS= 0.79664E-04 Markov E=    -61.74741769     t=      331.8
 GROUPROTATION> Rotating group COO by    -58.10503800198389     
 GROUPROTATION> Rotating group NH2 by     105.7614817791027     
 GROUPROTATION> Rotating group CH2CH31 by    -77.67138249959780     
 GROUPROTATION> Rotating group 2CH2CH3 by    -103.8578591363361     
 GROUPROTATION> Rotating group O2CH2CH3 by    -154.4764263281041     
Qu       2389 E=      -51.5972229394 steps=  268 RMS= 0.85124E-04 Markov E=    -61.74741769     t=      331.9
 GROUPROTATION> Rotating group COO by     98.04913756110241     
 GROUPROTATION> Rotating group AMIDE by     94.63513752907691     
 GROUPROTATION> Rotating group CH2CH32 by     177.1582494655967     
Qu       2390 E=      -60.5567185210 steps=  291 RMS= 0.84210E-04 Markov E=    -61.74741769     t=      332.1
 GROUPROTATION> Rotating group COO by    -7.757915512355584     
 GROUPROTATION> Rotating group NH2 by    -40.17199983860961     
 GROUPROTATION> Rotating group CH2CH32 by    -18.88878355034245     
Qu       2391 E=      -60.5567185232 steps=  223 RMS= 0.35387E-04 Markov E=    -60.55671852     t=      332.2
 GROUPROTATION> Rotating group NH2 by     87.28382393228515     
 GROUPROTATION> Rotating group AMIDE by     29.84400659317008     
 GROUPROTATION> Rotating group 2CH2CH3 by    -4.489902186248900     
Qu       2392 E=      -59.9026273345 steps=  229 RMS= 0.13279E-04 Markov E=    -60.55671852     t=      332.3
 GROUPROTATION> Rotating group CH2CH31 by    -90.56329661773566     
 GROUPROTATION> Rotating group 2CH2CH3 by     121.1048959977659     
 GROUPROTATION> Rotating group O2CH2CH3 by    -70.71228006772741     
Qu       2393 E=      -62.3247273965 steps=  287 RMS= 0.91116E-04 Markov E=    -60.55671852     t=      332.5
 GROUPROTATION> Rotating group NH2 by    -126.3555683443782     
 GROUPROTATION> Rotating group CH2CH31 by    -169.9528651827954     
Qu       2394 E=      -62.7610914329 steps=  280 RMS= 0.46759E-04 Markov E=    -62.32472740     t=      332.6
 GROUPROTATION> Rotating group COO by     23.79003003905002     
 GROUPROTATION> Rotating group NH2 by    -12.18888391460216     
 GROUPROTATION> Rotating group O2CH2CH3 by    -50.81094429937671     
Qu       2395 E=      -62.7610914255 steps=  252 RMS= 0.60326E-04 Markov E=    -62.76109143     t=      332.8
 GROUPROTATION> Rotating group NH2 by     8.811605395433793     
 GROUPROTATION> Rotating group CH2CH31 by     24.57108467918021     
 GROUPROTATION> Rotating group CH2CH32 by     124.8495197845358     
Qu       2396 E=      -63.4089889173 steps=  219 RMS= 0.77896E-04 Markov E=    -62.76109143     t=      332.9
 GROUPROTATION> Rotating group COO by    -5.591014686907227     
 GROUPROTATION> Rotating group NH2 by     106.4150006512298     
 GROUPROTATION> Rotating group 2CH2CH3 by     103.6241094209456     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.9279655965458     
Qu       2397 E=      -57.5585167422 steps=  231 RMS= 0.76762E-04 Markov E=    -63.40898892     t=      333.0
 GROUPROTATION> Rotating group CH2CH31 by     29.71046065970469     
Qu       2398 E=      -63.4089889166 steps=  213 RMS= 0.36022E-04 Markov E=    -63.40898892     t=      333.1
 GROUPROTATION> Rotating group NH2 by     49.63162763898714     
 GROUPROTATION> Rotating group CH2CH31 by    -47.24924637037940     
 GROUPROTATION> Rotating group CH2CH32 by     135.5592621506106     
 GROUPROTATION> Rotating group O2CH2CH3 by     121.2339103385355     
Qu       2399 E=      -60.1659257334 steps=  284 RMS= 0.56118E-04 Markov E=    -63.40898892     t=      333.3
 GROUPROTATION> Rotating group COO by    -86.36367666435990     
 GROUPROTATION> Rotating group AMIDE by     104.8421854366807     
 GROUPROTATION> Rotating group CH2CH32 by    -105.6932007000064     
Qu       2400 E=      -62.7610914334 steps=  263 RMS= 0.31928E-04 Markov E=    -63.40898892     t=      333.5
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by     139.5822511385194     
 GROUPROTATION> Rotating group AMIDE by     120.4600188222628     
Qu       2401 E=      -62.3814038728 steps=  254 RMS= 0.51569E-04 Markov E=    -62.76109143     t=      333.6
 GROUPROTATION> Rotating group COO by    -146.8275102476378     
 GROUPROTATION> Rotating group NH2 by     10.59086144352147     
 GROUPROTATION> Rotating group CH2CH32 by    -64.25245632030185     
Qu       2402 E=      -60.6082141363 steps=  233 RMS= 0.47638E-04 Markov E=    -62.38140387     t=      333.8
 GROUPROTATION> Rotating group NH2 by     32.26532436472894     
 GROUPROTATION> Rotating group AMIDE by    -58.69528823103563     
 GROUPROTATION> Rotating group 2CH2CH3 by     140.5058099406054     
 GROUPROTATION> Rotating group O2CH2CH3 by     10.76973776260561     
Qu       2403 E=      -61.6797603091 steps=  347 RMS= 0.77842E-04 Markov E=    -62.38140387     t=      334.0
 GROUPROTATION> Rotating group COO by    -59.40600448975038     
 GROUPROTATION> Rotating group NH2 by    -44.15767578374639     
 GROUPROTATION> Rotating group CH2CH32 by    -122.9204639749899     
Qu       2404 E=      -59.8886524814 steps=  239 RMS= 0.28792E-04 Markov E=    -61.67976031     t=      334.1
 GROUPROTATION> Rotating group COO by    -38.90891594756985     
 GROUPROTATION> Rotating group NH2 by     122.1922230909823     
 GROUPROTATION> Rotating group CH2CH31 by     84.92400315642527     
 GROUPROTATION> Rotating group 2CH2CH3 by    -90.14299752392951     
Qu       2405 E=      -61.6564514295 steps=  251 RMS= 0.88005E-04 Markov E=    -61.67976031     t=      334.2
 GROUPROTATION> Rotating group COO by     20.43989138637168     
 GROUPROTATION> Rotating group NH2 by    -71.08721729547089     
 GROUPROTATION> Rotating group CH2CH32 by    -101.1417617702980     
Qu       2406 E=      -61.9911844906 steps=  223 RMS= 0.43747E-04 Markov E=    -61.65645143     t=      334.4
 GROUPROTATION> Rotating group COO by    -118.6946899346844     
 GROUPROTATION> Rotating group NH2 by     90.82669071936920     
 GROUPROTATION> Rotating group CH2CH32 by     29.42922127489915     
Qu       2407 E=      -61.3272456368 steps=  214 RMS= 0.94193E-04 Markov E=    -61.99118449     t=      334.5
 GROUPROTATION> Rotating group COO by    -126.1681798449556     
 GROUPROTATION> Rotating group NH2 by    -25.77945797743260     
Qu       2408 E=      -61.9911840026 steps=  214 RMS= 0.68433E-04 Markov E=    -61.99118449     t=      334.6
 GROUPROTATION> Rotating group COO by    -90.57614536990670     
 GROUPROTATION> Rotating group NH2 by     40.78758049586959     
 GROUPROTATION> Rotating group CH2CH31 by     84.61909238359310     
Qu       2409 E=      -62.7234702236 steps=  227 RMS= 0.95267E-04 Markov E=    -61.99118400     t=      334.7
 GROUPROTATION> Rotating group CH2CH32 by    -105.3797051329098     
 GROUPROTATION> Rotating group 2CH2CH3 by     108.5959898991415     
 GROUPROTATION> Rotating group O2CH2CH3 by    -8.225960217647041     
Qu       2410 E=      -61.2238427744 steps=  239 RMS= 0.66586E-04 Markov E=    -62.72347022     t=      334.9
 GROUPROTATION> Rotating group NH2 by     131.9955636439407     
 GROUPROTATION> Rotating group AMIDE by     126.3493476454693     
Qu       2411 E=      -59.4929542438 steps=  243 RMS= 0.47674E-04 Markov E=    -62.72347022     t=      335.0
 GROUPROTATION> Rotating group NH2 by    -16.93931949724462     
 GROUPROTATION> Rotating group CH2CH31 by     19.94794229247251     
 GROUPROTATION> Rotating group O2CH2CH3 by    -43.37235255690729     
Qu       2412 E=      -62.7234703564 steps=  261 RMS= 0.81855E-04 Markov E=    -62.72347022     t=      335.1
 GROUPROTATION> Rotating group NH2 by    -162.2354271494975     
 GROUPROTATION> Rotating group CH2CH32 by    -155.4990782007101     
Qu       2413 E=      -64.2312211458 steps=  242 RMS= 0.50836E-04 Markov E=    -62.72347036     t=      335.3
 GROUPROTATION> Rotating group COO by     27.11951999156305     
Qu       2414 E=      -64.2312200247 steps=  195 RMS= 0.65418E-04 Markov E=    -64.23122115     t=      335.4
Qu       2415 E=      -64.2312200247 steps=    0 RMS= 0.65418E-04 Markov E=    -64.23122002     t=      335.4
 GROUPROTATION> Rotating group NH2 by    -128.5122370421739     
 GROUPROTATION> Rotating group AMIDE by     160.1122310985587     
Qu       2416 E=      -60.5535722424 steps=  236 RMS= 0.43534E-04 Markov E=    -64.23122002     t=      335.5
 GROUPROTATION> Rotating group COO by     160.6539553186494     
 GROUPROTATION> Rotating group NH2 by     56.18075567623361     
 GROUPROTATION> Rotating group AMIDE by    0.6414962488085685     
 GROUPROTATION> Rotating group 2CH2CH3 by    -31.51721247619488     
Qu       2417 E=      -64.2312206946 steps=  250 RMS= 0.56814E-04 Markov E=    -64.23122002     t=      335.7
 GROUPROTATION> Rotating group COO by     36.27657170968591     
 GROUPROTATION> Rotating group CH2CH32 by     63.16095744870079     
Qu       2418 E=      -63.1438184207 steps=  236 RMS= 0.91798E-04 Markov E=    -64.23122069     t=      335.8
 GROUPROTATION> Rotating group COO by     89.03924067764295     
 GROUPROTATION> Rotating group NH2 by     101.4575565292802     
 GROUPROTATION> Rotating group CH2CH31 by     139.6691134538230     
 GROUPROTATION> Rotating group CH2CH32 by    -113.8782485695886     
 GROUPROTATION> Rotating group 2CH2CH3 by    -76.22509688391554     
Qu       2419 E=      -63.0028008785 steps=  310 RMS= 0.55761E-04 Markov E=    -63.14381842     t=      336.0
 GROUPROTATION> Rotating group COO by     28.29060659235319     
 GROUPROTATION> Rotating group CH2CH32 by    -5.951848863966775     
 GROUPROTATION> Rotating group 2CH2CH3 by    -84.54876943318230     
 GROUPROTATION> Rotating group O2CH2CH3 by     72.36682054509446     
Qu       2420 E=      -60.0752331988 steps=  349 RMS= 0.54907E-04 Markov E=    -63.00280088     t=      336.2
 GROUPROTATION> Rotating group COO by    -23.37375478707688     
 GROUPROTATION> Rotating group NH2 by     168.0120621790344     
 GROUPROTATION> Rotating group AMIDE by     138.3687481299012     
 GROUPROTATION> Rotating group CH2CH31 by     76.19751207245699     
 GROUPROTATION> Rotating group O2CH2CH3 by    -179.8142542058335     
Qu       2421 E=      -54.7380646424 steps=  223 RMS= 0.98458E-04 Markov E=    -63.00280088     t=      336.3
 GROUPROTATION> Rotating group NH2 by     52.12919631556830     
 GROUPROTATION> Rotating group AMIDE by     146.2348268765565     
 GROUPROTATION> Rotating group CH2CH32 by     135.1608346594968     
 GROUPROTATION> Rotating group 2CH2CH3 by     22.90917117862284     
Qu       2422 E=      -58.5040615535 steps=  245 RMS= 0.42651E-04 Markov E=    -63.00280088     t=      336.4
 GROUPROTATION> Rotating group NH2 by     155.4591657521555     
 GROUPROTATION> Rotating group AMIDE by     109.3586004986088     
 GROUPROTATION> Rotating group CH2CH31 by    -87.58873463578847     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.10572211239393     
Qu       2423 E=      -60.5535716164 steps=  258 RMS= 0.78592E-04 Markov E=    -63.00280088     t=      336.6
 GROUPROTATION> Rotating group COO by    -72.73544883238486     
 GROUPROTATION> Rotating group AMIDE by    -2.361772039152887     
 GROUPROTATION> Rotating group CH2CH31 by     104.0292325061988     
 GROUPROTATION> Rotating group CH2CH32 by     79.26928386522637     
 GROUPROTATION> Rotating group O2CH2CH3 by     128.5418929232384     
Qu       2424 E=      -61.8378467838 steps=  300 RMS= 0.65096E-04 Markov E=    -63.00280088     t=      336.8
 GROUPROTATION> Rotating group AMIDE by    -30.42385691711547     
 GROUPROTATION> Rotating group CH2CH31 by    -15.19779312159372     
Qu       2425 E=      -61.8378467834 steps=  228 RMS= 0.94676E-04 Markov E=    -61.83784678     t=      336.9
 GROUPROTATION> Rotating group NH2 by    -11.82174009840415     
 GROUPROTATION> Rotating group AMIDE by    -152.5173392164941     
 GROUPROTATION> Rotating group CH2CH32 by     40.26201525277806     
Qu       2426 E=      -60.1738598475 steps=  302 RMS= 0.56835E-04 Markov E=    -61.83784678     t=      337.1
 GROUPROTATION> Rotating group CH2CH31 by     29.37969332827389     
 GROUPROTATION> Rotating group CH2CH32 by     6.656859612280197     
 GROUPROTATION> Rotating group 2CH2CH3 by    -113.5274436222556     
 GROUPROTATION> Rotating group O2CH2CH3 by    -58.83982860644379     
Qu       2427 E=      -59.7578176218 steps=  302 RMS= 0.92902E-04 Markov E=    -60.17385985     t=      337.2
 GROUPROTATION> Rotating group NH2 by    -40.86771268778397     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.1777240762750     
Qu       2428 E=      -58.1945808794 steps=  320 RMS= 0.44209E-04 Markov E=    -60.17385985     t=      337.4
 GROUPROTATION> Rotating group NH2 by    -80.67529493148849     
 GROUPROTATION> Rotating group CH2CH31 by     164.2836292841401     
Qu       2429 E=      -56.4916253766 steps=  194 RMS= 0.76349E-04 Markov E=    -58.19458088     t=      337.5
 GROUPROTATION> Rotating group NH2 by     77.83999998394431     
 GROUPROTATION> Rotating group AMIDE by     108.8635161302425     
 GROUPROTATION> Rotating group CH2CH32 by     101.9184094464577     
 GROUPROTATION> Rotating group 2CH2CH3 by     93.82485709105040     
 GROUPROTATION> Rotating group O2CH2CH3 by    -39.99816161684632     
Qu       2430 E=      -60.3838089203 steps=  272 RMS= 0.58731E-04 Markov E=    -58.19458088     t=      337.7
 GROUPROTATION> Rotating group COO by     11.41414701449541     
 GROUPROTATION> Rotating group NH2 by     64.64631173168743     
 GROUPROTATION> Rotating group AMIDE by     164.9144882114237     
Qu       2431 E=      -58.8585238206 steps=  214 RMS= 0.92244E-04 Markov E=    -60.38380892     t=      337.8
 GROUPROTATION> Rotating group COO by    -156.0984903077164     
 GROUPROTATION> Rotating group NH2 by    -58.95903994232145     
 GROUPROTATION> Rotating group AMIDE by     64.78246227587884     
Qu       2432 E=      -58.8585247764 steps=  251 RMS= 0.72743E-04 Markov E=    -58.85852382     t=      337.9
 GROUPROTATION> Rotating group NH2 by     176.5520957779623     
 GROUPROTATION> Rotating group O2CH2CH3 by     171.2768782353806     
Qu       2433 E=      -56.5823902146 steps=  265 RMS= 0.98143E-04 Markov E=    -58.85852478     t=      338.1
 GROUPROTATION> Rotating group COO by    -3.749468380084557     
 GROUPROTATION> Rotating group NH2 by     30.86078633616507     
 GROUPROTATION> Rotating group CH2CH31 by    -132.5227668186976     
Qu       2434 E=      -60.1273215367 steps=  236 RMS= 0.72020E-04 Markov E=    -58.85852478     t=      338.2
 GROUPROTATION> Rotating group AMIDE by     67.70874041424337     
 GROUPROTATION> Rotating group CH2CH32 by    -144.7862038196061     
 GROUPROTATION> Rotating group 2CH2CH3 by     13.60834389648739     
Qu       2435 E=      -58.1274028439 steps=  251 RMS= 0.41479E-04 Markov E=    -60.12732154     t=      338.4
 GROUPROTATION> Rotating group COO by    -56.28865262587055     
 GROUPROTATION> Rotating group NH2 by     156.8452452831495     
 GROUPROTATION> Rotating group AMIDE by    -97.14984092822871     
Qu       2436 E=      -62.3814038725 steps=  265 RMS= 0.58897E-04 Markov E=    -60.12732154     t=      338.5
 GROUPROTATION> Rotating group CH2CH32 by    -11.90260143627846     
Qu       2437 E=      -62.3814033839 steps=  210 RMS= 0.71345E-04 Markov E=    -62.38140387     t=      338.6
 GROUPROTATION> Rotating group COO by    -68.65294819306523     
 GROUPROTATION> Rotating group NH2 by    -178.1287020983521     
Qu       2438 E=      -62.7610914157 steps=  268 RMS= 0.58151E-04 Markov E=    -62.38140338     t=      338.8
 GROUPROTATION> Rotating group NH2 by    -75.29238737416783     
 GROUPROTATION> Rotating group CH2CH32 by    -118.7441308646857     
Qu       2439 E=      -59.6733798515 steps=  268 RMS= 0.31165E-04 Markov E=    -62.76109142     t=      338.9
 GROUPROTATION> Rotating group COO by    -111.2797973887572     
 GROUPROTATION> Rotating group NH2 by    -12.03057617582425     
 GROUPROTATION> Rotating group CH2CH31 by     105.0077850323490     
 GROUPROTATION> Rotating group CH2CH32 by    -51.97167108558057     
Qu       2440 E=      -62.6408158139 steps=  254 RMS= 0.64142E-04 Markov E=    -62.76109142     t=      339.1
Qu       2441 E=      -62.6408158139 steps=    0 RMS= 0.64142E-04 Markov E=    -62.64081581     t=      339.1
 GROUPROTATION> Rotating group COO by     112.5852577788139     
 GROUPROTATION> Rotating group NH2 by     27.52437576178487     
 GROUPROTATION> Rotating group CH2CH31 by     149.8800306505070     
 GROUPROTATION> Rotating group CH2CH32 by    -13.76900199100460     
Qu       2442 E=      -61.0995700386 steps=  260 RMS= 0.44000E-04 Markov E=    -62.64081581     t=      339.2
 GROUPROTATION> Rotating group COO by    -93.76625934494253     
 GROUPROTATION> Rotating group CH2CH32 by     111.0870737704016     
Qu       2443 E=      -64.2312206801 steps=  240 RMS= 0.57952E-04 Markov E=    -61.09957004     t=      339.3
 GROUPROTATION> Rotating group 2CH2CH3 by     134.1679881747875     
Qu       2444 E=      -61.7301836228 steps=  262 RMS= 0.90990E-04 Markov E=    -64.23122068     t=      339.5
 GROUPROTATION> Rotating group COO by     62.82432930199702     
 GROUPROTATION> Rotating group NH2 by     16.68699119392330     
 GROUPROTATION> Rotating group CH2CH31 by    -32.91566839205311     
 GROUPROTATION> Rotating group 2CH2CH3 by     143.4640646544234     
Qu       2445 E=      -61.7301836251 steps=  348 RMS= 0.58431E-04 Markov E=    -64.23122068     t=      339.7
 GROUPROTATION> Rotating group 2CH2CH3 by     136.7973586664811     
 GROUPROTATION> Rotating group O2CH2CH3 by     117.2659988585511     
Qu       2446 E=      -59.0529251025 steps=  466 RMS= 0.89516E-04 Markov E=    -64.23122068     t=      340.0
 GROUPROTATION> Rotating group COO by    -4.644194090386311     
 GROUPROTATION> Rotating group NH2 by     27.24539563732673     
 GROUPROTATION> Rotating group 2CH2CH3 by     156.3507245257400     
 GROUPROTATION> Rotating group O2CH2CH3 by    -124.4024744680094     
Qu       2447 E=      -59.7376810090 steps=  280 RMS= 0.89723E-04 Markov E=    -64.23122068     t=      340.2
 GROUPROTATION> Rotating group COO by     163.5151128260210     
 GROUPROTATION> Rotating group NH2 by     49.65552232950817     
 GROUPROTATION> Rotating group CH2CH31 by    -174.8483237860488     
 GROUPROTATION> Rotating group O2CH2CH3 by     116.6836561652108     
Qu       2448 E=      -62.3405990016 steps=  274 RMS= 0.80030E-04 Markov E=    -64.23122068     t=      340.3
 GROUPROTATION> Rotating group AMIDE by     129.1652455999654     
 GROUPROTATION> Rotating group 2CH2CH3 by    -145.5238645636264     
Qu       2449 E=      -63.4083072032 steps=  364 RMS= 0.94590E-04 Markov E=    -62.34059900     t=      340.5
 GROUPROTATION> Rotating group NH2 by     115.0715253865638     
 GROUPROTATION> Rotating group AMIDE by    -89.24952474310061     
 GROUPROTATION> Rotating group CH2CH32 by     26.07414886341742     
Qu       2450 E=      -60.7889974331 steps=  239 RMS= 0.65415E-04 Markov E=    -63.40830720     t=      340.7
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     148.4405697101755     
 GROUPROTATION> Rotating group CH2CH31 by     83.64649040603540     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.2268390174986     
Qu       2451 E=      -61.6336620333 steps=  243 RMS= 0.66111E-04 Markov E=    -63.40830720     t=      340.8
 GROUPROTATION> Rotating group COO by    -19.69092244742444     
 GROUPROTATION> Rotating group NH2 by     63.31193964135478     
 GROUPROTATION> Rotating group CH2CH31 by     16.59257753399541     
 GROUPROTATION> Rotating group CH2CH32 by     149.1497229889656     
 GROUPROTATION> Rotating group O2CH2CH3 by     120.7652468213883     
Qu       2452 E=      -62.7253740918 steps=  310 RMS= 0.55742E-04 Markov E=    -63.40830720     t=      341.0
 GROUPROTATION> Rotating group COO by     111.2849080777112     
 GROUPROTATION> Rotating group NH2 by    -66.07969225445173     
 GROUPROTATION> Rotating group CH2CH31 by     70.20959834657712     
Qu       2453 E=      -60.7456280980 steps=  256 RMS= 0.81831E-04 Markov E=    -62.72537409     t=      341.1
 GROUPROTATION> Rotating group CH2CH31 by     93.31419165700751     
Qu       2454 E=      -61.7474415880 steps=  227 RMS= 0.25899E-04 Markov E=    -62.72537409     t=      341.2
 GROUPROTATION> Rotating group COO by     26.89621626666068     
 GROUPROTATION> Rotating group NH2 by    -121.2750448650414     
Qu       2455 E=      -60.7456291396 steps=  214 RMS= 0.49501E-04 Markov E=    -61.74744159     t=      341.4
 GROUPROTATION> Rotating group COO by     58.18186519192525     
 GROUPROTATION> Rotating group NH2 by     53.97844930385534     
Qu       2456 E=      -60.7456291764 steps=  247 RMS= 0.23776E-04 Markov E=    -60.74562914     t=      341.5
 GROUPROTATION> Rotating group COO by    -51.78969220928280     
 GROUPROTATION> Rotating group NH2 by     109.5810002097206     
 GROUPROTATION> Rotating group CH2CH31 by    -131.0402567672628     
 GROUPROTATION> Rotating group CH2CH32 by     59.60606962546492     
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.19932239398627     
Qu       2457 E=      -62.7253739466 steps=  253 RMS= 0.77048E-04 Markov E=    -60.74562918     t=      341.6
 GROUPROTATION> Rotating group COO by    -143.6537611032983     
 GROUPROTATION> Rotating group CH2CH32 by     84.57783775460614     
Qu       2458 E=      -63.2946139586 steps=  224 RMS= 0.83743E-04 Markov E=    -62.72537395     t=      341.8
 GROUPROTATION> Rotating group COO by     120.8930000327650     
 GROUPROTATION> Rotating group NH2 by     137.1341452283815     
 GROUPROTATION> Rotating group CH2CH32 by    -179.8433747192652     
Qu       2459 E=      -62.1701820969 steps=  251 RMS= 0.68953E-04 Markov E=    -63.29461396     t=      341.9
 GROUPROTATION> Rotating group COO by     56.87171840454544     
 GROUPROTATION> Rotating group AMIDE by    -54.91105392869393     
 GROUPROTATION> Rotating group CH2CH31 by     148.7474707271238     
 GROUPROTATION> Rotating group CH2CH32 by     78.05515953473355     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.2487146241024     
Qu       2460 E=      -64.2312206944 steps=  265 RMS= 0.77355E-04 Markov E=    -63.29461396     t=      342.1
 GROUPROTATION> Rotating group NH2 by     23.48018232573581     
 GROUPROTATION> Rotating group AMIDE by     34.23560394336610     
Qu       2461 E=      -64.2312206931 steps=  228 RMS= 0.78871E-04 Markov E=    -64.23122069     t=      342.2
 GROUPROTATION> Rotating group COO by    -51.19975364187507     
 GROUPROTATION> Rotating group NH2 by    -98.19411872978868     
Qu       2462 E=      -63.0699751772 steps=  215 RMS= 0.39802E-04 Markov E=    -64.23122069     t=      342.3
 GROUPROTATION> Rotating group COO by    -157.7324199976994     
 GROUPROTATION> Rotating group NH2 by    -8.464166492690648     
 GROUPROTATION> Rotating group CH2CH31 by     107.5349488521317     
 GROUPROTATION> Rotating group CH2CH32 by     77.55387723736114     
Qu       2463 E=      -59.6733798513 steps=  255 RMS= 0.47768E-04 Markov E=    -63.06997518     t=      342.5
 GROUPROTATION> Rotating group COO by    -160.0068198752093     
 GROUPROTATION> Rotating group NH2 by    -27.78829131566822     
 GROUPROTATION> Rotating group CH2CH31 by     9.243575164671931     
 GROUPROTATION> Rotating group CH2CH32 by     100.8780514754968     
 GROUPROTATION> Rotating group O2CH2CH3 by     91.17618547325651     
Qu       2464 E=      -60.7456291752 steps=  252 RMS= 0.57237E-04 Markov E=    -63.06997518     t=      342.6
 GROUPROTATION> Rotating group COO by     107.7521983189717     
 GROUPROTATION> Rotating group NH2 by     3.495769192026827     
 GROUPROTATION> Rotating group AMIDE by     79.81972650569682     
 GROUPROTATION> Rotating group O2CH2CH3 by     76.49020999149339     
Qu       2465 E=      -58.1222302527 steps=  286 RMS= 0.40608E-04 Markov E=    -63.06997518     t=      342.8
 GROUPROTATION> Rotating group AMIDE by    -171.5804420113600     
 GROUPROTATION> Rotating group 2CH2CH3 by     142.2102871978296     
Qu       2466 E=      -58.1222294272 steps=  318 RMS= 0.71013E-04 Markov E=    -63.06997518     t=      342.9
 GROUPROTATION> Rotating group O2CH2CH3 by     105.2283161014034     
Qu       2467 E=      -60.6039558765 steps=  253 RMS= 0.52184E-04 Markov E=    -63.06997518     t=      343.1
 GROUPROTATION> Rotating group COO by     97.38786595040941     
 GROUPROTATION> Rotating group AMIDE by     59.45962270392731     
 GROUPROTATION> Rotating group CH2CH31 by    -14.41932118752495     
 GROUPROTATION> Rotating group CH2CH32 by     26.05979523907333     
Qu       2468 E=      -63.0699757674 steps=  271 RMS= 0.52355E-04 Markov E=    -63.06997518     t=      343.2
 GROUPROTATION> Rotating group CH2CH31 by    -40.65711856613931     
 GROUPROTATION> Rotating group CH2CH32 by    -119.8762143171834     
 GROUPROTATION> Rotating group O2CH2CH3 by     122.5382836554853     
Qu       2469 E=      -58.8174922118 steps=  303 RMS= 0.59929E-04 Markov E=    -63.06997577     t=      343.4
 GROUPROTATION> Rotating group NH2 by    -68.10579245074744     
 GROUPROTATION> Rotating group AMIDE by     62.93533416662084     
 GROUPROTATION> Rotating group CH2CH32 by     78.81525391635284     
Qu       2470 E=      -62.7234703579 steps=  243 RMS= 0.31073E-04 Markov E=    -63.06997577     t=      343.5
 GROUPROTATION> Rotating group COO by     122.1254808416354     
 GROUPROTATION> Rotating group CH2CH32 by    -27.01115618627717     
Qu       2471 E=      -62.7234699758 steps=  222 RMS= 0.25118E-04 Markov E=    -62.72347036     t=      343.7
 GROUPROTATION> Rotating group COO by    -110.4596410095060     
 GROUPROTATION> Rotating group NH2 by     27.39135028595895     
 GROUPROTATION> Rotating group CH2CH31 by    -134.9119819755976     
 GROUPROTATION> Rotating group CH2CH32 by     54.74318825370602     
 GROUPROTATION> Rotating group 2CH2CH3 by    -133.4356568255579     
Qu       2472 E=      -57.6610421025 steps=  232 RMS= 0.55120E-04 Markov E=    -62.72346998     t=      343.8
 GROUPROTATION> Rotating group COO by    -126.0299948383375     
 GROUPROTATION> Rotating group NH2 by    -57.32435094374255     
 GROUPROTATION> Rotating group CH2CH31 by     36.32321215774416     
 GROUPROTATION> Rotating group CH2CH32 by     90.62044873878364     
 GROUPROTATION> Rotating group 2CH2CH3 by    -150.7272369749764     
Qu       2473 E=      -52.3343912498 steps=  271 RMS= 0.66034E-04 Markov E=    -62.72346998     t=      344.0
 GROUPROTATION> Rotating group COO by    -161.2444551830043     
 GROUPROTATION> Rotating group NH2 by     23.16542529346728     
 GROUPROTATION> Rotating group AMIDE by    -69.66422991394349     
 GROUPROTATION> Rotating group O2CH2CH3 by     158.3997809002476     
Qu       2474 E=      -59.9422830300 steps=  276 RMS= 0.46053E-04 Markov E=    -62.72346998     t=      344.1
 GROUPROTATION> Rotating group COO by     135.1006951498944     
 GROUPROTATION> Rotating group CH2CH31 by     57.47845099342302     
Qu       2475 E=      -62.7234703569 steps=  247 RMS= 0.77267E-04 Markov E=    -62.72346998     t=      344.2
 GROUPROTATION> Rotating group COO by    -34.20593521296534     
 GROUPROTATION> Rotating group NH2 by    -18.55750002054432     
 GROUPROTATION> Rotating group AMIDE by    -92.83065277439694     
 GROUPROTATION> Rotating group CH2CH32 by     118.1814834981337     
 GROUPROTATION> Rotating group O2CH2CH3 by     14.33937124442278     
Qu       2476 E=      -60.6642532454 steps=  295 RMS= 0.68763E-04 Markov E=    -62.72347036     t=      344.4
 GROUPROTATION> Rotating group NH2 by    -58.59448355523755     
Qu       2477 E=      -61.0995700391 steps=  239 RMS= 0.23016E-04 Markov E=    -60.66425325     t=      344.6
 GROUPROTATION> Rotating group COO by     46.07425436877580     
 GROUPROTATION> Rotating group NH2 by    -117.0873954122571     
 GROUPROTATION> Rotating group CH2CH32 by     24.56627893879549     
 GROUPROTATION> Rotating group O2CH2CH3 by    -168.3754386532111     
Qu       2478 E=      -57.0066418702 steps=  225 RMS= 0.46022E-04 Markov E=    -61.09957004     t=      344.7
 GROUPROTATION> Rotating group NH2 by    -82.61008382502119     
 GROUPROTATION> Rotating group AMIDE by     104.3516427355557     
 GROUPROTATION> Rotating group CH2CH31 by     158.9617638785269     
 GROUPROTATION> Rotating group CH2CH32 by     119.2460582408872     
 GROUPROTATION> Rotating group 2CH2CH3 by     168.4818948941939     
Qu       2479 E=      -58.3901813135 steps=  277 RMS= 0.94027E-04 Markov E=    -61.09957004     t=      344.8
 GROUPROTATION> Rotating group COO by    -92.44916925195866     
 GROUPROTATION> Rotating group NH2 by    -54.41057089592599     
 GROUPROTATION> Rotating group CH2CH31 by    -12.39592927024784     
Qu       2480 E=      -61.0995695486 steps=  236 RMS= 0.19017E-04 Markov E=    -61.09957004     t=      345.0
 GROUPROTATION> Rotating group COO by     103.2242076044258     
 GROUPROTATION> Rotating group CH2CH31 by    -121.1591853323780     
 GROUPROTATION> Rotating group O2CH2CH3 by     126.8956892322098     
Qu       2481 E=      -63.2946147246 steps=  344 RMS= 0.75163E-04 Markov E=    -61.09956955     t=      345.2
 GROUPROTATION> Rotating group COO by     79.15230214822428     
 GROUPROTATION> Rotating group CH2CH32 by    -172.7955851453909     
 GROUPROTATION> Rotating group O2CH2CH3 by     4.663521691961323     
Qu       2482 E=      -62.7253740926 steps=  246 RMS= 0.16251E-04 Markov E=    -63.29461472     t=      345.3
 GROUPROTATION> Rotating group COO by     107.6244546926046     
 GROUPROTATION> Rotating group NH2 by     37.71567103641011     
 GROUPROTATION> Rotating group CH2CH32 by    -26.51357618664015     
Qu       2483 E=      -62.7253734826 steps=  238 RMS= 0.17474E-04 Markov E=    -62.72537409     t=      345.4
 GROUPROTATION> Rotating group COO by    -163.4842832868093     
Qu       2484 E=      -62.7253738580 steps=  198 RMS= 0.88645E-04 Markov E=    -62.72537348     t=      345.6
 GROUPROTATION> Rotating group COO by     156.0592307663170     
 GROUPROTATION> Rotating group NH2 by     90.74899404335406     
 GROUPROTATION> Rotating group CH2CH31 by     106.1346610687805     
 GROUPROTATION> Rotating group O2CH2CH3 by    -15.12008739171548     
Qu       2485 E=      -61.4382448315 steps=  247 RMS= 0.56623E-04 Markov E=    -62.72537386     t=      345.7
 GROUPROTATION> Rotating group NH2 by     13.39327710908773     
 GROUPROTATION> Rotating group 2CH2CH3 by     117.2544617392205     
Qu       2486 E=      -60.6462253752 steps=  226 RMS= 0.38603E-04 Markov E=    -62.72537386     t=      345.8
 GROUPROTATION> Rotating group AMIDE by     4.465042676797171     
 GROUPROTATION> Rotating group O2CH2CH3 by     109.5930611280317     
Qu       2487 E=      -60.9983596220 steps=  244 RMS= 0.59776E-04 Markov E=    -62.72537386     t=      346.0
 GROUPROTATION> Rotating group COO by    -24.30778912691414     
 GROUPROTATION> Rotating group O2CH2CH3 by     162.8496755794527     
Qu       2488 E=      -60.9983596821 steps=  225 RMS= 0.74106E-04 Markov E=    -62.72537386     t=      346.1
 GROUPROTATION> Rotating group COO by     128.1280313406071     
 GROUPROTATION> Rotating group CH2CH32 by    -34.03714941088007     
 GROUPROTATION> Rotating group O2CH2CH3 by    -20.70484807765335     
Qu       2489 E=      -60.9983585660 steps=  221 RMS= 0.88086E-04 Markov E=    -60.99835968     t=      346.2
 GROUPROTATION> Rotating group COO by     141.8765401702256     
 GROUPROTATION> Rotating group NH2 by    -19.03825648224986     
 GROUPROTATION> Rotating group CH2CH31 by    -142.6560069789636     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.5496121416808     
 GROUPROTATION> Rotating group O2CH2CH3 by    -136.3559237308255     
Qu       2490 E=      -56.2156250362 steps=  243 RMS= 0.69328E-04 Markov E=    -60.99835857     t=      346.3
 GROUPROTATION> Rotating group COO by     106.6719442164184     
 GROUPROTATION> Rotating group NH2 by    -113.6897877403631     
 GROUPROTATION> Rotating group CH2CH32 by     74.98421955932123     
Qu       2491 E=      -60.6275713392 steps=  252 RMS= 0.65884E-04 Markov E=    -60.99835857     t=      346.5
 GROUPROTATION> Rotating group COO by    -43.53841492237507     
 GROUPROTATION> Rotating group CH2CH31 by     35.78224711798436     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.72329259287073     
Qu       2492 E=      -61.6564516221 steps=  275 RMS= 0.57454E-04 Markov E=    -60.62757134     t=      346.6
 GROUPROTATION> Rotating group NH2 by     31.70214052736320     
 GROUPROTATION> Rotating group CH2CH31 by     91.13370996681549     
 GROUPROTATION> Rotating group CH2CH32 by    -10.71409570801352     
 GROUPROTATION> Rotating group 2CH2CH3 by    -179.5481049738076     
Qu       2493 E=      -58.5224506486 steps=  265 RMS= 0.61195E-04 Markov E=    -61.65645162     t=      346.8
 GROUPROTATION> Rotating group AMIDE by    -8.741989859208150     
 GROUPROTATION> Rotating group CH2CH32 by    -41.19111737487453     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.0474331058162     
Qu       2494 E=      -58.8174922109 steps=  335 RMS= 0.63023E-04 Markov E=    -58.52245065     t=      347.0
 GROUPROTATION> Rotating group COO by     121.3308831069962     
 GROUPROTATION> Rotating group CH2CH31 by     115.6751166100324     
 GROUPROTATION> Rotating group CH2CH32 by    -140.4473310343704     
Qu       2495 E=      -59.2072028982 steps=  235 RMS= 0.42143E-04 Markov E=    -58.81749221     t=      347.1
 GROUPROTATION> Rotating group COO by    -115.6451922885029     
 GROUPROTATION> Rotating group NH2 by     26.73112053046215     
 GROUPROTATION> Rotating group CH2CH31 by     7.156606193436525     
 GROUPROTATION> Rotating group CH2CH32 by     90.35695062995390     
Qu       2496 E=      -59.1853362614 steps=  234 RMS= 0.29526E-04 Markov E=    -59.20720290     t=      347.2
 GROUPROTATION> Rotating group COO by     22.05831633235957     
 GROUPROTATION> Rotating group CH2CH32 by    -18.38074964909259     
 GROUPROTATION> Rotating group O2CH2CH3 by    -23.69513945198643     
Qu       2497 E=      -59.1853362611 steps=  231 RMS= 0.60595E-04 Markov E=    -59.18533626     t=      347.4
 GROUPROTATION> Rotating group COO by    -3.423875106699268     
 GROUPROTATION> Rotating group CH2CH31 by     100.5083705752304     
 GROUPROTATION> Rotating group CH2CH32 by    -98.24818468073622     
Qu       2498 E=      -61.1557301450 steps=  215 RMS= 0.99033E-04 Markov E=    -59.18533626     t=      347.5
 GROUPROTATION> Rotating group COO by    -173.1528849624706     
 GROUPROTATION> Rotating group CH2CH32 by    -65.66717716630706     
Qu       2499 E=      -62.1528773209 steps=  236 RMS= 0.43401E-04 Markov E=    -61.15573015     t=      347.6
 GROUPROTATION> Rotating group NH2 by    -177.9076245326534     
 GROUPROTATION> Rotating group AMIDE by    -91.11347976907720     
 GROUPROTATION> Rotating group CH2CH31 by     161.5393022150712     
Qu       2500 E=      -57.2423982841 steps=  268 RMS= 0.40698E-04 Markov E=    -62.15287732     t=      347.8
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by     12.53171440416890     
 GROUPROTATION> Rotating group CH2CH32 by     123.0191849222645     
Qu       2501 E=      -61.1557293013 steps=  212 RMS= 0.47047E-04 Markov E=    -62.15287732     t=      347.9
 GROUPROTATION> Rotating group COO by    -105.9386749511320     
 GROUPROTATION> Rotating group NH2 by    -10.24181535841829     
 GROUPROTATION> Rotating group CH2CH32 by    -136.4421235123272     
Qu       2502 E=      -61.5886226994 steps=  230 RMS= 0.31446E-04 Markov E=    -62.15287732     t=      348.0
 GROUPROTATION> Rotating group CH2CH31 by    -142.1220092514954     
 GROUPROTATION> Rotating group O2CH2CH3 by     17.41646126057632     
Qu       2503 E=      -60.9863342279 steps=  237 RMS= 0.71770E-04 Markov E=    -62.15287732     t=      348.2
 GROUPROTATION> Rotating group COO by    -126.3021367751599     
 GROUPROTATION> Rotating group NH2 by    -20.24634779069299     
 GROUPROTATION> Rotating group AMIDE by    -31.68140627682862     
Qu       2504 E=      -62.1528779155 steps=  222 RMS= 0.75050E-04 Markov E=    -62.15287732     t=      348.3
 GROUPROTATION> Rotating group COO by    -133.9355343891903     
 GROUPROTATION> Rotating group CH2CH31 by    -19.40848456897188     
Qu       2505 E=      -62.1528769216 steps=  217 RMS= 0.88226E-04 Markov E=    -62.15287792     t=      348.4
 GROUPROTATION> Rotating group COO by     143.9142345447386     
 GROUPROTATION> Rotating group NH2 by     42.97988704834736     
 GROUPROTATION> Rotating group AMIDE by    -3.095251046567546     
Qu       2506 E=      -62.1528780116 steps=  216 RMS= 0.69605E-04 Markov E=    -62.15287692     t=      348.5
 GROUPROTATION> Rotating group COO by    -38.05187267756872     
 GROUPROTATION> Rotating group AMIDE by     42.46278586026738     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.5336114441666     
Qu       2507 E=      -60.6275713395 steps=  280 RMS= 0.38029E-04 Markov E=    -62.15287801     t=      348.7
 GROUPROTATION> Rotating group NH2 by     123.9400474995919     
Qu       2508 E=      -62.0090451727 steps=  193 RMS= 0.97971E-04 Markov E=    -60.62757134     t=      348.8
 GROUPROTATION> Rotating group COO by     20.60336267325659     
 GROUPROTATION> Rotating group AMIDE by    -86.84645108950571     
 GROUPROTATION> Rotating group CH2CH32 by    -177.1580455830424     
 GROUPROTATION> Rotating group 2CH2CH3 by     172.5412650687025     
Qu       2509 E=      -51.7704131608 steps=  246 RMS= 0.35215E-04 Markov E=    -62.00904517     t=      348.9
 GROUPROTATION> Rotating group AMIDE by    -129.9186552228745     
 GROUPROTATION> Rotating group CH2CH31 by    -42.61862698928777     
Qu       2510 E=      -58.4288748402 steps=  225 RMS= 0.34155E-04 Markov E=    -62.00904517     t=      349.1
 GROUPROTATION> Rotating group COO by    -19.05169936856387     
 GROUPROTATION> Rotating group NH2 by     106.0956658698225     
 GROUPROTATION> Rotating group 2CH2CH3 by     117.0075500662193     
 GROUPROTATION> Rotating group O2CH2CH3 by    -151.8891914737235     
Qu       2511 E=      -58.1271261006 steps=  246 RMS= 0.39286E-04 Markov E=    -62.00904517     t=      349.2
 GROUPROTATION> Rotating group COO by     162.3587320097498     
 GROUPROTATION> Rotating group AMIDE by    -162.9785961633086     
 GROUPROTATION> Rotating group 2CH2CH3 by    -65.83550500048035     
Qu       2512 E=      -57.6131000158 steps=  315 RMS= 0.89742E-04 Markov E=    -62.00904517     t=      349.4
Qu       2513 E=      -62.0090451727 steps=    0 RMS= 0.97971E-04 Markov E=    -62.00904517     t=      349.4
Qu       2514 E=      -62.0090451727 steps=    0 RMS= 0.97971E-04 Markov E=    -62.00904517     t=      349.4
 GROUPROTATION> Rotating group COO by    -30.23044186220767     
 GROUPROTATION> Rotating group CH2CH31 by    -107.1348321275220     
 GROUPROTATION> Rotating group O2CH2CH3 by    -166.8027283233340     
Qu       2515 E=      -61.9845345807 steps=  230 RMS= 0.99189E-04 Markov E=    -62.00904517     t=      349.5
 GROUPROTATION> Rotating group COO by    -99.45940724433147     
 GROUPROTATION> Rotating group AMIDE by    -80.02685207887359     
 GROUPROTATION> Rotating group 2CH2CH3 by    -91.24718071879218     
Qu       2516 E=      -62.7610907835 steps=  293 RMS= 0.89925E-04 Markov E=    -61.98453458     t=      349.7
 GROUPROTATION> Rotating group COO by    -114.9422728591070     
 GROUPROTATION> Rotating group AMIDE by     163.1830706923074     
 GROUPROTATION> Rotating group 2CH2CH3 by    -174.6280257815153     
Qu       2517 E=      -55.5474359482 steps=  304 RMS= 0.60461E-04 Markov E=    -62.76109078     t=      349.9
 GROUPROTATION> Rotating group COO by    -24.67280837853867     
 GROUPROTATION> Rotating group NH2 by    -109.4463356584711     
 GROUPROTATION> Rotating group 2CH2CH3 by     140.9547306290090     
 GROUPROTATION> Rotating group O2CH2CH3 by     164.6615037369839     
Qu       2518 E=      -60.6828336747 steps=  296 RMS= 0.44101E-04 Markov E=    -62.76109078     t=      350.0
 GROUPROTATION> Rotating group COO by    -173.2923098768502     
 GROUPROTATION> Rotating group NH2 by    -150.9506740056491     
 GROUPROTATION> Rotating group AMIDE by    -48.49025875644779     
Qu       2519 E=      -61.6897095568 steps=  278 RMS= 0.64412E-04 Markov E=    -62.76109078     t=      350.2
 GROUPROTATION> Rotating group COO by     125.6920788938247     
 GROUPROTATION> Rotating group NH2 by   -0.3298913904188350     
 GROUPROTATION> Rotating group CH2CH32 by    -79.92295180929442     
 GROUPROTATION> Rotating group O2CH2CH3 by     135.1281207338938     
Qu       2520 E=      -60.1280694381 steps=  279 RMS= 0.85648E-04 Markov E=    -62.76109078     t=      350.4
 GROUPROTATION> Rotating group COO by    -39.85181677720907     
 GROUPROTATION> Rotating group NH2 by    -116.0148442383571     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.3057594959724     
Qu       2521 E=      -57.9699318179 steps=  288 RMS= 0.56932E-04 Markov E=    -62.76109078     t=      350.5
 GROUPROTATION> Rotating group COO by     13.26517459732861     
 GROUPROTATION> Rotating group CH2CH31 by     177.1372036409760     
 GROUPROTATION> Rotating group CH2CH32 by    -30.69860935246800     
 GROUPROTATION> Rotating group 2CH2CH3 by    -9.507929870946654     
Qu       2522 E=      -60.8623276985 steps=  239 RMS= 0.88318E-04 Markov E=    -62.76109078     t=      350.7
 GROUPROTATION> Rotating group COO by     95.49979235480622     
 GROUPROTATION> Rotating group NH2 by     67.38095141701334     
 GROUPROTATION> Rotating group CH2CH31 by     28.49898584340799     
 GROUPROTATION> Rotating group CH2CH32 by    -81.70522716631299     
Qu       2523 E=      -62.7234703572 steps=  255 RMS= 0.73758E-04 Markov E=    -60.86232770     t=      350.8
 GROUPROTATION> Rotating group COO by     111.4386254400290     
 GROUPROTATION> Rotating group 2CH2CH3 by    -12.38784262948188     
Qu       2524 E=      -62.7234699754 steps=  235 RMS= 0.30822E-04 Markov E=    -62.72347036     t=      350.9
 GROUPROTATION> Rotating group AMIDE by    -102.2194770601215     
 GROUPROTATION> Rotating group CH2CH31 by    -102.6965360253370     
Qu       2525 E=      -59.7578176228 steps=  267 RMS= 0.60094E-04 Markov E=    -62.72346998     t=      351.1
 GROUPROTATION> Rotating group CH2CH31 by    -49.55589398274522     
 GROUPROTATION> Rotating group CH2CH32 by     114.8517753907901     
 GROUPROTATION> Rotating group O2CH2CH3 by    -166.0599550525023     
Qu       2526 E=      -57.7879287466 steps=  264 RMS= 0.67727E-04 Markov E=    -62.72346998     t=      351.2
 GROUPROTATION> Rotating group NH2 by     178.6178758734947     
 GROUPROTATION> Rotating group CH2CH31 by    -125.0380749186035     
 GROUPROTATION> Rotating group 2CH2CH3 by     33.41160288140106     
Qu       2527 E=      -61.3272460679 steps=  228 RMS= 0.86522E-04 Markov E=    -62.72346998     t=      351.4
 GROUPROTATION> Rotating group COO by     25.70194059060503     
 GROUPROTATION> Rotating group NH2 by    -172.5902783926092     
 GROUPROTATION> Rotating group CH2CH31 by    -45.29418647353031     
 GROUPROTATION> Rotating group 2CH2CH3 by    -39.04037652789363     
Qu       2528 E=      -63.1438184221 steps=  287 RMS= 0.54708E-04 Markov E=    -62.72346998     t=      351.5
 GROUPROTATION> Rotating group COO by    0.7631119118750496     
 GROUPROTATION> Rotating group NH2 by    -119.3427939617438     
 GROUPROTATION> Rotating group CH2CH31 by     167.9327172184115     
 GROUPROTATION> Rotating group CH2CH32 by    -169.8604685894377     
Qu       2529 E=      -62.3109241339 steps=  287 RMS= 0.95784E-04 Markov E=    -63.14381842     t=      351.7
 GROUPROTATION> Rotating group AMIDE by    -132.3397182980713     
 GROUPROTATION> Rotating group CH2CH31 by     148.2856360332763     
 GROUPROTATION> Rotating group CH2CH32 by    -72.53309629606980     
Qu       2530 E=      -60.7794908394 steps=  210 RMS= 0.76791E-04 Markov E=    -63.14381842     t=      351.8
 GROUPROTATION> Rotating group COO by     1.741378005060188     
Qu       2531 E=      -63.1438183084 steps=  142 RMS= 0.98402E-04 Markov E=    -63.14381842     t=      351.9
 GROUPROTATION> Rotating group COO by    -127.2085442994304     
 GROUPROTATION> Rotating group NH2 by     96.67503887238236     
 GROUPROTATION> Rotating group CH2CH31 by    -36.07531044491774     
 GROUPROTATION> Rotating group CH2CH32 by     126.8905954447036     
Qu       2532 E=      -60.5567185223 steps=  224 RMS= 0.79915E-04 Markov E=    -63.14381831     t=      352.0
 GROUPROTATION> Rotating group COO by     66.05542371799737     
 GROUPROTATION> Rotating group NH2 by     102.6842489882329     
 GROUPROTATION> Rotating group AMIDE by     160.3414638241992     
 GROUPROTATION> Rotating group 2CH2CH3 by     9.371600318261581     
Qu       2533 E=      -60.6897920959 steps=  226 RMS= 0.95996E-04 Markov E=    -63.14381831     t=      352.1
 GROUPROTATION> Rotating group COO by     111.3433735432720     
 GROUPROTATION> Rotating group NH2 by     150.6255425745623     
Qu       2534 E=      -62.7234703547 steps=  229 RMS= 0.87266E-04 Markov E=    -63.14381831     t=      352.3
 GROUPROTATION> Rotating group COO by     146.7703627592073     
 GROUPROTATION> Rotating group NH2 by    -35.46648467738404     
 GROUPROTATION> Rotating group AMIDE by     177.7296496886633     
 GROUPROTATION> Rotating group 2CH2CH3 by     119.0038246261835     
Qu       2535 E=      -59.2154240667 steps=  251 RMS= 0.75108E-04 Markov E=    -62.72347035     t=      352.4
 GROUPROTATION> Rotating group NH2 by    -114.0697787562455     
Qu       2536 E=      -63.1438189147 steps=  236 RMS= 0.52414E-04 Markov E=    -62.72347035     t=      352.5
 GROUPROTATION> Rotating group AMIDE by    -79.75883754622858     
 GROUPROTATION> Rotating group CH2CH31 by     60.48319882075985     
 GROUPROTATION> Rotating group CH2CH32 by     121.2617316258194     
 GROUPROTATION> Rotating group 2CH2CH3 by     82.28636695669928     
Qu       2537 E=      -59.2869288126 steps=  324 RMS= 0.38356E-04 Markov E=    -63.14381891     t=      352.7
 GROUPROTATION> Rotating group CH2CH31 by     92.02164346925274     
Qu       2538 E=      -60.7296733540 steps=  230 RMS= 0.52456E-04 Markov E=    -63.14381891     t=      352.8
 GROUPROTATION> Rotating group COO by    -80.80813496043504     
 GROUPROTATION> Rotating group NH2 by    -48.92141645632879     
 GROUPROTATION> Rotating group AMIDE by     127.8650256551961     
 GROUPROTATION> Rotating group CH2CH32 by    -138.3544423716938     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.46018472344437     
Qu       2539 E=      -59.1628467501 steps=  280 RMS= 0.30548E-04 Markov E=    -63.14381891     t=      353.0
 GROUPROTATION> Rotating group NH2 by     54.81158213204289     
Qu       2540 E=      -63.1438187320 steps=  218 RMS= 0.67807E-04 Markov E=    -63.14381891     t=      353.1
 GROUPROTATION> Rotating group AMIDE by     67.99055525708064     
 GROUPROTATION> Rotating group 2CH2CH3 by     31.93522899954307     
Qu       2541 E=      -63.1438189147 steps=  263 RMS= 0.72100E-04 Markov E=    -63.14381873     t=      353.3
 GROUPROTATION> Rotating group COO by    -179.3961403273578     
 GROUPROTATION> Rotating group AMIDE by     15.24519892953951     
 GROUPROTATION> Rotating group CH2CH31 by     58.71917344503021     
 GROUPROTATION> Rotating group 2CH2CH3 by     36.18775343837183     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.02621306982419     
Qu       2542 E=      -61.7474409922 steps=  246 RMS= 0.96187E-04 Markov E=    -63.14381891     t=      353.4
 GROUPROTATION> Rotating group COO by    -109.7404954307486     
 GROUPROTATION> Rotating group NH2 by     109.7978534147875     
 GROUPROTATION> Rotating group CH2CH31 by     177.5515831139654     
 GROUPROTATION> Rotating group CH2CH32 by    -62.01963828193482     
Qu       2543 E=      -63.0028008780 steps=  261 RMS= 0.69112E-04 Markov E=    -63.14381891     t=      353.5
 GROUPROTATION> Rotating group COO by     156.0613533859336     
 GROUPROTATION> Rotating group CH2CH32 by     130.2268505261445     
 GROUPROTATION> Rotating group 2CH2CH3 by    -173.7657429469972     
Qu       2544 E=      -56.8760877921 steps=  229 RMS= 0.80637E-04 Markov E=    -63.00280088     t=      353.7
 GROUPROTATION> Rotating group COO by    -71.17439656456799     
 GROUPROTATION> Rotating group NH2 by    -154.8748819834443     
 GROUPROTATION> Rotating group AMIDE by    -92.19257455451985     
 GROUPROTATION> Rotating group CH2CH32 by     167.1012438243003     
 GROUPROTATION> Rotating group O2CH2CH3 by    -64.85137771108543     
Qu       2545 E=      -60.9183783403 steps=  300 RMS= 0.69934E-04 Markov E=    -63.00280088     t=      353.8
 GROUPROTATION> Rotating group COO by    -38.82054454561369     
 GROUPROTATION> Rotating group NH2 by    -15.54908022404503     
 GROUPROTATION> Rotating group AMIDE by     20.00276552059929     
Qu       2546 E=      -63.0028006054 steps=  215 RMS= 0.75537E-04 Markov E=    -63.00280088     t=      354.0
 GROUPROTATION> Rotating group COO by     29.39414770748169     
 GROUPROTATION> Rotating group AMIDE by     150.8226569578817     
 GROUPROTATION> Rotating group CH2CH32 by    -9.114941649790538     
Qu       2547 E=      -60.8842944317 steps=  201 RMS= 0.86421E-04 Markov E=    -63.00280061     t=      354.1
 GROUPROTATION> Rotating group NH2 by     105.8327622214253     
 GROUPROTATION> Rotating group AMIDE by    -173.2586609192903     
 GROUPROTATION> Rotating group CH2CH31 by     83.44177673010367     
Qu       2548 E=      -59.5677893182 steps=  220 RMS= 0.91418E-04 Markov E=    -63.00280061     t=      354.2
 GROUPROTATION> Rotating group NH2 by     7.747023651214101     
 GROUPROTATION> Rotating group AMIDE by    -45.29510597386530     
 GROUPROTATION> Rotating group CH2CH31 by     64.99604734174862     
 GROUPROTATION> Rotating group CH2CH32 by    -66.63525660449584     
Qu       2549 E=      -62.3247270506 steps=  260 RMS= 0.36414E-04 Markov E=    -63.00280061     t=      354.3
 GROUPROTATION> Rotating group COO by    -35.85784142039509     
 GROUPROTATION> Rotating group AMIDE by    -156.2467886817872     
 GROUPROTATION> Rotating group CH2CH32 by    -111.6537719065788     
Qu       2550 E=      -60.2314906579 steps=  219 RMS= 0.56235E-04 Markov E=    -63.00280061     t=      354.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -135.3114464751937     
 GROUPROTATION> Rotating group CH2CH32 by     137.0454304536272     
Qu       2551 E=      -60.6082142554 steps=  227 RMS= 0.77608E-04 Markov E=    -63.00280061     t=      354.6
 GROUPROTATION> Rotating group COO by     174.2922752817845     
 GROUPROTATION> Rotating group O2CH2CH3 by     142.3930590586910     
Qu       2552 E=      -60.7409320294 steps=  254 RMS= 0.94530E-04 Markov E=    -63.00280061     t=      354.7
 GROUPROTATION> Rotating group COO by    -84.88844347619170     
 GROUPROTATION> Rotating group NH2 by     61.72555817389492     
 GROUPROTATION> Rotating group AMIDE by    -21.30027266135099     
 GROUPROTATION> Rotating group CH2CH32 by     90.62975745393543     
 GROUPROTATION> Rotating group O2CH2CH3 by     2.283624265568527     
Qu       2553 E=      -60.3542075109 steps=  250 RMS= 0.50295E-04 Markov E=    -63.00280061     t=      354.9
 GROUPROTATION> Rotating group NH2 by    -22.85064617823965     
Qu       2554 E=      -63.0028001454 steps=  201 RMS= 0.81809E-04 Markov E=    -63.00280061     t=      355.0
 GROUPROTATION> Rotating group CH2CH31 by     137.3803680797808     
 GROUPROTATION> Rotating group CH2CH32 by     53.52427083825299     
Qu       2555 E=      -63.1044420815 steps=  241 RMS= 0.61969E-04 Markov E=    -63.00280015     t=      355.1
 GROUPROTATION> Rotating group AMIDE by    -1.585989586724157     
 GROUPROTATION> Rotating group CH2CH31 by     154.3994754261102     
Qu       2556 E=      -63.7701915012 steps=  229 RMS= 0.31785E-04 Markov E=    -63.10444208     t=      355.2
 GROUPROTATION> Rotating group COO by    -97.01237357220634     
 GROUPROTATION> Rotating group NH2 by    -120.7709962853898     
 GROUPROTATION> Rotating group AMIDE by     179.9917621597023     
 GROUPROTATION> Rotating group 2CH2CH3 by     95.32172140331845     
Qu       2557 E=      -59.1628467495 steps=  267 RMS= 0.56003E-04 Markov E=    -63.77019150     t=      355.4
 GROUPROTATION> Rotating group CH2CH31 by    -99.82405374084777     
 GROUPROTATION> Rotating group CH2CH32 by    -9.979380258396278     
 GROUPROTATION> Rotating group 2CH2CH3 by     95.15107939933192     
Qu       2558 E=      -61.5750235160 steps=  270 RMS= 0.87892E-04 Markov E=    -63.77019150     t=      355.5
 GROUPROTATION> Rotating group COO by     116.9785294493724     
 GROUPROTATION> Rotating group NH2 by     141.6471136413080     
 GROUPROTATION> Rotating group AMIDE by    -158.3261117047844     
 GROUPROTATION> Rotating group CH2CH31 by    -106.5187650344684     
Qu       2559 E=      -59.5677901724 steps=  220 RMS= 0.64519E-04 Markov E=    -63.77019150     t=      355.7
 GROUPROTATION> Rotating group COO by     162.4815168386301     
 GROUPROTATION> Rotating group NH2 by    -33.07720942709110     
Qu       2560 E=      -63.7701918047 steps=  217 RMS= 0.52069E-04 Markov E=    -63.77019150     t=      355.8
 GROUPROTATION> Rotating group CH2CH31 by    -104.7928440448161     
 GROUPROTATION> Rotating group CH2CH32 by    -83.65191051917358     
 GROUPROTATION> Rotating group 2CH2CH3 by    -75.95642920549939     
 GROUPROTATION> Rotating group O2CH2CH3 by    -57.60352567926223     
Qu       2561 E=      -58.1271260998 steps=  289 RMS= 0.72019E-04 Markov E=    -63.77019180     t=      356.0
 GROUPROTATION> Rotating group COO by     64.27701815753379     
 GROUPROTATION> Rotating group NH2 by    -60.23253092358513     
 GROUPROTATION> Rotating group AMIDE by     53.33203467473191     
 GROUPROTATION> Rotating group CH2CH31 by     38.45605917611326     
 GROUPROTATION> Rotating group CH2CH32 by    -30.40895204351269     
 GROUPROTATION> Rotating group 2CH2CH3 by    -122.7390485555303     
Qu       2562 E=      -59.0529259674 steps=  262 RMS= 0.98477E-04 Markov E=    -63.77019180     t=      356.1
 GROUPROTATION> Rotating group COO by     12.61527513241164     
 GROUPROTATION> Rotating group CH2CH31 by    -155.8128977129955     
 GROUPROTATION> Rotating group CH2CH32 by     27.64241541436286     
Qu       2563 E=      -63.1044423984 steps=  247 RMS= 0.66575E-04 Markov E=    -63.77019180     t=      356.2
 GROUPROTATION> Rotating group COO by    -71.75105734637704     
 GROUPROTATION> Rotating group NH2 by    -103.3165900980271     
 GROUPROTATION> Rotating group CH2CH31 by    -154.5024141128854     
Qu       2564 E=      -63.4089889179 steps=  262 RMS= 0.56613E-04 Markov E=    -63.10444240     t=      356.4
 GROUPROTATION> Rotating group NH2 by     108.8147288908450     
 GROUPROTATION> Rotating group CH2CH31 by    -124.0837834275884     
Qu       2565 E=      -63.7701918483 steps=  229 RMS= 0.29729E-04 Markov E=    -63.40898892     t=      356.5
 GROUPROTATION> Rotating group COO by     154.8429744073267     
 GROUPROTATION> Rotating group NH2 by    -36.29780057160151     
 GROUPROTATION> Rotating group CH2CH32 by    -92.22154036640423     
 GROUPROTATION> Rotating group O2CH2CH3 by    -63.29091816663955     
Qu       2566 E=      -60.6642528612 steps=  271 RMS= 0.94108E-04 Markov E=    -63.77019185     t=      356.7
 GROUPROTATION> Rotating group NH2 by     117.5086174283721     
 GROUPROTATION> Rotating group CH2CH31 by    -113.1299902941587     
 GROUPROTATION> Rotating group CH2CH32 by     153.5575343345640     
Qu       2567 E=      -61.3272464751 steps=  229 RMS= 0.96082E-04 Markov E=    -63.77019185     t=      356.8
 GROUPROTATION> Rotating group NH2 by     150.4317623129101     
 GROUPROTATION> Rotating group CH2CH31 by    -23.10183203713545     
 GROUPROTATION> Rotating group 2CH2CH3 by     56.06338972450752     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.13041593028137     
Qu       2568 E=      -57.3681491996 steps=  238 RMS= 0.55331E-04 Markov E=    -63.77019185     t=      356.9
 GROUPROTATION> Rotating group COO by     14.01229227392461     
 GROUPROTATION> Rotating group AMIDE by    -36.43832783939646     
 GROUPROTATION> Rotating group CH2CH31 by    -4.796826463754957     
 GROUPROTATION> Rotating group 2CH2CH3 by     178.5129816133320     
Qu       2569 E=      -61.2238430695 steps=  401 RMS= 0.42488E-04 Markov E=    -63.77019185     t=      357.2
 GROUPROTATION> Rotating group COO by     123.0706293210554     
 GROUPROTATION> Rotating group AMIDE by     24.75227438481971     
 GROUPROTATION> Rotating group CH2CH32 by    -13.64601182644130     
Qu       2570 E=      -63.7701914650 steps=  230 RMS= 0.57920E-04 Markov E=    -63.77019185     t=      357.3
 GROUPROTATION> Rotating group NH2 by     17.05160644219426     
 GROUPROTATION> Rotating group CH2CH31 by    -144.6713983242622     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.6910752011256     
Qu       2571 E=      -59.3386408939 steps=  284 RMS= 0.46762E-04 Markov E=    -63.77019147     t=      357.5
 GROUPROTATION> Rotating group NH2 by     1.883565411368311     
 GROUPROTATION> Rotating group AMIDE by    -13.32706712312939     
 GROUPROTATION> Rotating group CH2CH32 by    -156.5438828019557     
Qu       2572 E=      -60.5567180527 steps=  239 RMS= 0.46159E-04 Markov E=    -63.77019147     t=      357.6
 GROUPROTATION> Rotating group COO by    -10.29063300483532     
 GROUPROTATION> Rotating group AMIDE by    -167.7168345580266     
 GROUPROTATION> Rotating group 2CH2CH3 by    -150.8734948035578     
Qu       2573 E=      -56.7301216956 steps=  231 RMS= 0.79672E-04 Markov E=    -63.77019147     t=      357.7
 GROUPROTATION> Rotating group COO by    -73.26896894190413     
 GROUPROTATION> Rotating group NH2 by     176.3870195619585     
 GROUPROTATION> Rotating group AMIDE by     31.42978592731956     
 GROUPROTATION> Rotating group CH2CH31 by     157.4387005703818     
 GROUPROTATION> Rotating group O2CH2CH3 by    -2.686154905973659     
Qu       2574 E=      -62.3109231561 steps=  226 RMS= 0.92548E-04 Markov E=    -63.77019147     t=      357.9
 GROUPROTATION> Rotating group COO by     120.3117414172899     
 GROUPROTATION> Rotating group CH2CH31 by    -83.78392542241713     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.4979600600662     
Qu       2575 E=      -57.9439097029 steps=  262 RMS= 0.52512E-04 Markov E=    -62.31092316     t=      358.0
 GROUPROTATION> Rotating group NH2 by     170.9155094462976     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.13723414159554     
Qu       2576 E=      -60.1861790520 steps=  255 RMS= 0.84696E-04 Markov E=    -62.31092316     t=      358.1
 GROUPROTATION> Rotating group NH2 by     52.63998211442891     
 GROUPROTATION> Rotating group CH2CH32 by    -173.9715384669809     
 GROUPROTATION> Rotating group 2CH2CH3 by    -9.874765071432664     
Qu       2577 E=      -61.1115354918 steps=  249 RMS= 0.36152E-04 Markov E=    -60.18617905     t=      358.3
 GROUPROTATION> Rotating group COO by    -35.94246373692491     
 GROUPROTATION> Rotating group NH2 by     176.6750778616000     
 GROUPROTATION> Rotating group AMIDE by     132.1181399023996     
 GROUPROTATION> Rotating group CH2CH31 by     44.35645184156458     
Qu       2578 E=      -57.9601975126 steps=  262 RMS= 0.19693E-04 Markov E=    -61.11153549     t=      358.4
 GROUPROTATION> Rotating group COO by     58.20269352414978     
 GROUPROTATION> Rotating group NH2 by    -148.8769210529171     
 GROUPROTATION> Rotating group AMIDE by     82.69877893304587     
 GROUPROTATION> Rotating group 2CH2CH3 by    -75.33184936540816     
 GROUPROTATION> Rotating group O2CH2CH3 by    -161.8383137418344     
Qu       2579 E=      -60.1273210338 steps=  274 RMS= 0.49018E-04 Markov E=    -57.96019751     t=      358.6
 GROUPROTATION> Rotating group COO by    -89.49919993297593     
 GROUPROTATION> Rotating group NH2 by     143.3214912865687     
 GROUPROTATION> Rotating group CH2CH31 by     83.17376543634151     
 GROUPROTATION> Rotating group CH2CH32 by     177.0282273072301     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.3098217066511     
Qu       2580 E=      -58.1945815265 steps=  251 RMS= 0.75544E-04 Markov E=    -60.12732103     t=      358.7
 GROUPROTATION> Rotating group NH2 by    -94.09782206453666     
 GROUPROTATION> Rotating group 2CH2CH3 by     41.73466687758447     
 GROUPROTATION> Rotating group O2CH2CH3 by     110.9464091564773     
Qu       2581 E=      -58.0711050790 steps=  386 RMS= 0.79766E-04 Markov E=    -58.19458153     t=      359.0
 GROUPROTATION> Rotating group COO by    -82.67965334591297     
 GROUPROTATION> Rotating group NH2 by    -111.8059848208358     
 GROUPROTATION> Rotating group AMIDE by     49.87121469560783     
Qu       2582 E=      -56.9994827234 steps=  225 RMS= 0.45854E-04 Markov E=    -58.07110508     t=      359.1
 GROUPROTATION> Rotating group COO by    -57.69958266451997     
 GROUPROTATION> Rotating group NH2 by     22.44839448944193     
 GROUPROTATION> Rotating group AMIDE by    -125.7374216828518     
 GROUPROTATION> Rotating group CH2CH31 by     154.0918030665540     
Qu       2583 E=      -58.0076405999 steps=  211 RMS= 0.77824E-04 Markov E=    -56.99948272     t=      359.2
 GROUPROTATION> Rotating group NH2 by    -152.6417218225244     
Qu       2584 E=      -58.6633199270 steps=  203 RMS= 0.95213E-04 Markov E=    -58.00764060     t=      359.3
 GROUPROTATION> Rotating group COO by    -150.7629675832300     
 GROUPROTATION> Rotating group NH2 by     171.3498376646049     
 GROUPROTATION> Rotating group CH2CH31 by    -124.3279236714961     
Qu       2585 E=      -59.5808081671 steps=  236 RMS= 0.68505E-04 Markov E=    -58.66331993     t=      359.4
 GROUPROTATION> Rotating group COO by     129.8067401296424     
 GROUPROTATION> Rotating group NH2 by     29.32524076673326     
Qu       2586 E=      -59.5808089995 steps=  218 RMS= 0.47380E-04 Markov E=    -59.58080817     t=      359.6
 GROUPROTATION> Rotating group NH2 by     1.002604437774561     
 GROUPROTATION> Rotating group CH2CH32 by     158.7376359018279     
Qu       2587 E=      -57.5076595895 steps=  216 RMS= 0.66120E-04 Markov E=    -59.58080900     t=      359.7
 GROUPROTATION> Rotating group NH2 by     67.65329880869507     
 GROUPROTATION> Rotating group 2CH2CH3 by     114.0658439946611     
 GROUPROTATION> Rotating group O2CH2CH3 by    -33.07696523904409     
Qu       2588 E=      -60.9183789055 steps=  255 RMS= 0.58428E-04 Markov E=    -59.58080900     t=      359.8
 GROUPROTATION> Rotating group NH2 by     25.43189807993012     
 GROUPROTATION> Rotating group CH2CH32 by    -47.70860684679143     
Qu       2589 E=      -60.9183789062 steps=  243 RMS= 0.50907E-04 Markov E=    -60.91837891     t=      360.0
 GROUPROTATION> Rotating group COO by    -88.52412974544217     
 GROUPROTATION> Rotating group AMIDE by     86.15973212251207     
 GROUPROTATION> Rotating group CH2CH31 by     115.1393309108783     
 GROUPROTATION> Rotating group O2CH2CH3 by     117.7332235557950     
Qu       2590 E=      -61.7219573891 steps=  396 RMS= 0.47117E-04 Markov E=    -60.91837891     t=      360.2
 GROUPROTATION> Rotating group NH2 by    -171.1439107724221     
 GROUPROTATION> Rotating group AMIDE by    -22.51998120508858     
 GROUPROTATION> Rotating group CH2CH32 by    -35.87449792436495     
 GROUPROTATION> Rotating group 2CH2CH3 by    -24.93217113391387     
Qu       2591 E=      -60.6035723909 steps=  254 RMS= 0.90021E-04 Markov E=    -61.72195739     t=      360.3
 GROUPROTATION> Rotating group COO by     169.3775713221457     
 GROUPROTATION> Rotating group NH2 by     114.5400763782605     
 GROUPROTATION> Rotating group AMIDE by     120.8093913336534     
 GROUPROTATION> Rotating group CH2CH32 by     124.8240504624341     
 GROUPROTATION> Rotating group O2CH2CH3 by     40.95820424041899     
Qu       2592 E=      -57.2423982838 steps=  282 RMS= 0.53571E-04 Markov E=    -61.72195739     t=      360.5
 GROUPROTATION> Rotating group NH2 by    -73.30773813298654     
 GROUPROTATION> Rotating group AMIDE by     132.2219306057572     
 GROUPROTATION> Rotating group CH2CH32 by    -67.14528970616145     
Qu       2593 E=      -58.0617234720 steps=  325 RMS= 0.89587E-04 Markov E=    -61.72195739     t=      360.7
 GROUPROTATION> Rotating group AMIDE by     171.1803605351788     
 GROUPROTATION> Rotating group 2CH2CH3 by    -107.0831015514852     
Qu       2594 E=      -59.0958303876 steps=  274 RMS= 0.63229E-04 Markov E=    -61.72195739     t=      360.9
 GROUPROTATION> Rotating group COO by     160.5265570188032     
 GROUPROTATION> Rotating group AMIDE by    -107.9354994529508     
 GROUPROTATION> Rotating group CH2CH32 by     95.51984364563502     
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.33561406422955     
Qu       2595 E=      -57.0976017790 steps=  244 RMS= 0.88894E-04 Markov E=    -61.72195739     t=      361.0
 GROUPROTATION> Rotating group COO by    -34.50054137182828     
 GROUPROTATION> Rotating group CH2CH32 by     77.98823193488694     
 GROUPROTATION> Rotating group 2CH2CH3 by    -169.5319143625096     
 GROUPROTATION> Rotating group O2CH2CH3 by    -112.3558590597564     
Qu       2596 E=      -61.0995700380 steps=  299 RMS= 0.76554E-04 Markov E=    -61.72195739     t=      361.2
 GROUPROTATION> Rotating group COO by     31.81610035161818     
 GROUPROTATION> Rotating group O2CH2CH3 by     106.4323043168540     
Qu       2597 E=      -59.7983378288 steps=  254 RMS= 0.74917E-04 Markov E=    -61.09957004     t=      361.3
 GROUPROTATION> Rotating group NH2 by     22.68400628046360     
 GROUPROTATION> Rotating group AMIDE by    -137.6800317717951     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.3539352362830     
Qu       2598 E=      -53.9493425161 steps=  221 RMS= 0.71596E-04 Markov E=    -61.09957004     t=      361.4
 GROUPROTATION> Rotating group COO by     110.0846146186384     
 GROUPROTATION> Rotating group AMIDE by    -15.55431980036677     
 GROUPROTATION> Rotating group O2CH2CH3 by    -84.77966313744963     
Qu       2599 E=      -59.4190270416 steps=  238 RMS= 0.98092E-04 Markov E=    -61.09957004     t=      361.6
 GROUPROTATION> Rotating group COO by    -170.1736629584834     
 GROUPROTATION> Rotating group NH2 by     98.17605962048655     
 GROUPROTATION> Rotating group CH2CH31 by     168.5886208463855     
 GROUPROTATION> Rotating group O2CH2CH3 by    -142.0134511499927     
Qu       2600 E=      -61.6797603097 steps=  254 RMS= 0.88512E-04 Markov E=    -59.41902704     t=      361.7
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -65.24252677795813     
 GROUPROTATION> Rotating group AMIDE by     79.07741730118735     
 GROUPROTATION> Rotating group O2CH2CH3 by    -26.42131123747670     
Qu       2601 E=      -61.9845353493 steps=  275 RMS= 0.99760E-04 Markov E=    -61.67976031     t=      361.9
 GROUPROTATION> Rotating group NH2 by    -172.5934777670648     
 GROUPROTATION> Rotating group AMIDE by    -21.84999724120103     
Qu       2602 E=      -60.9863349572 steps=  234 RMS= 0.29239E-04 Markov E=    -61.98453535     t=      362.0
 GROUPROTATION> Rotating group COO by    -88.70959620290937     
 GROUPROTATION> Rotating group CH2CH31 by     38.20389312106015     
Qu       2603 E=      -60.9863349268 steps=  233 RMS= 0.69894E-04 Markov E=    -60.98633496     t=      362.2
 GROUPROTATION> Rotating group COO by     35.52083146477671     
 GROUPROTATION> Rotating group NH2 by    -71.85493871213306     
 GROUPROTATION> Rotating group AMIDE by    -123.3859219608677     
 GROUPROTATION> Rotating group CH2CH31 by     65.89608681279267     
 GROUPROTATION> Rotating group 2CH2CH3 by    -154.2543897419996     
Qu       2604 E=      -58.9643438108 steps=  247 RMS= 0.82135E-04 Markov E=    -60.98633493     t=      362.3
 GROUPROTATION> Rotating group COO by    -172.0434962281943     
 GROUPROTATION> Rotating group 2CH2CH3 by     9.414159343356552     
Qu       2605 E=      -58.9643431488 steps=  215 RMS= 0.92406E-04 Markov E=    -58.96434381     t=      362.4
 GROUPROTATION> Rotating group COO by    -63.52359719922312     
 GROUPROTATION> Rotating group AMIDE by     94.11640807920973     
 GROUPROTATION> Rotating group CH2CH32 by    -16.96662576536263     
Qu       2606 E=      -61.1002000184 steps=  264 RMS= 0.72319E-04 Markov E=    -58.96434315     t=      362.6
 GROUPROTATION> Rotating group COO by    -16.03847307122746     
 GROUPROTATION> Rotating group AMIDE by    -143.2014655323797     
 GROUPROTATION> Rotating group CH2CH32 by    -82.06162507791609     
Qu       2607 E=      -58.5088931326 steps=  251 RMS= 0.99999E-04 Markov E=    -61.10020002     t=      362.7
 GROUPROTATION> Rotating group COO by    -136.4198841791570     
 GROUPROTATION> Rotating group NH2 by    -2.646797698216030     
 GROUPROTATION> Rotating group CH2CH32 by    -169.8493645123675     
 GROUPROTATION> Rotating group O2CH2CH3 by    -130.7694205379115     
Qu       2608 E=      -58.5315609989 steps=  216 RMS= 0.86756E-04 Markov E=    -61.10020002     t=      362.8
 GROUPROTATION> Rotating group COO by    -140.4166114791379     
 GROUPROTATION> Rotating group NH2 by     23.12473339313799     
 GROUPROTATION> Rotating group AMIDE by    -151.2962768687003     
Qu       2609 E=      -58.9643438125 steps=  224 RMS= 0.29542E-04 Markov E=    -61.10020002     t=      362.9
 GROUPROTATION> Rotating group NH2 by    -2.535966027680809     
 GROUPROTATION> Rotating group CH2CH32 by     29.78308422046036     
 GROUPROTATION> Rotating group 2CH2CH3 by    -33.73624706366048     
Qu       2610 E=      -61.1002000191 steps=  227 RMS= 0.45590E-04 Markov E=    -61.10020002     t=      363.1
 GROUPROTATION> Rotating group NH2 by    -21.92760096432822     
 GROUPROTATION> Rotating group AMIDE by    -22.67355508191293     
 GROUPROTATION> Rotating group O2CH2CH3 by    -26.18182060190332     
Qu       2611 E=      -61.1002000188 steps=  223 RMS= 0.73352E-04 Markov E=    -61.10020002     t=      363.2
 GROUPROTATION> Rotating group COO by    -80.03871771001370     
 GROUPROTATION> Rotating group NH2 by    -91.84014877647439     
 GROUPROTATION> Rotating group CH2CH31 by     69.03107381004324     
 GROUPROTATION> Rotating group CH2CH32 by     43.37622049983663     
 GROUPROTATION> Rotating group O2CH2CH3 by     109.7225911208099     
Qu       2612 E=      -63.2946140921 steps=  383 RMS= 0.99186E-04 Markov E=    -61.10020002     t=      363.4
 GROUPROTATION> Rotating group AMIDE by     139.8631249659027     
 GROUPROTATION> Rotating group CH2CH31 by     66.25799566324646     
Qu       2613 E=      -60.5236307871 steps=  276 RMS= 0.75090E-04 Markov E=    -63.29461409     t=      363.6
 GROUPROTATION> Rotating group COO by    -53.44560413938788     
 GROUPROTATION> Rotating group NH2 by     97.54280907110883     
 GROUPROTATION> Rotating group AMIDE by    -75.04917802803560     
Qu       2614 E=      -62.7509760415 steps=  270 RMS= 0.35141E-04 Markov E=    -63.29461409     t=      363.7
 GROUPROTATION> Rotating group NH2 by    -119.3248795747662     
 GROUPROTATION> Rotating group AMIDE by     23.73311006587690     
 GROUPROTATION> Rotating group CH2CH32 by    -171.3723214006477     
Qu       2615 E=      -62.7253734807 steps=  227 RMS= 0.70887E-04 Markov E=    -62.75097604     t=      363.9
 GROUPROTATION> Rotating group NH2 by    -141.1116531701342     
 GROUPROTATION> Rotating group AMIDE by   -0.3429085002989529     
 GROUPROTATION> Rotating group CH2CH31 by     106.2019359947546     
 GROUPROTATION> Rotating group 2CH2CH3 by     123.2066340975109     
Qu       2616 E=      -58.0076398109 steps=  242 RMS= 0.40125E-04 Markov E=    -62.72537348     t=      364.0
 GROUPROTATION> Rotating group NH2 by    -156.3489875403059     
 GROUPROTATION> Rotating group 2CH2CH3 by    -132.7816438502439     
Qu       2617 E=      -61.3272456646 steps=  267 RMS= 0.85380E-04 Markov E=    -62.72537348     t=      364.2
 GROUPROTATION> Rotating group NH2 by     19.31760741665195     
Qu       2618 E=      -61.3272459675 steps=  194 RMS= 0.32961E-04 Markov E=    -61.32724566     t=      364.3
 GROUPROTATION> Rotating group COO by     51.14544205891104     
 GROUPROTATION> Rotating group NH2 by     125.9176862302642     
 GROUPROTATION> Rotating group CH2CH31 by    -11.23406044222242     
 GROUPROTATION> Rotating group 2CH2CH3 by     11.74745012281908     
 GROUPROTATION> Rotating group O2CH2CH3 by    -119.5054705040630     
Qu       2619 E=      -60.9983586265 steps=  236 RMS= 0.70737E-04 Markov E=    -61.32724597     t=      364.4
 GROUPROTATION> Rotating group COO by     127.7603893919154     
 GROUPROTATION> Rotating group NH2 by     46.66676945340775     
 GROUPROTATION> Rotating group AMIDE by     17.18843204449751     
 GROUPROTATION> Rotating group CH2CH32 by     79.49088854825128     
 GROUPROTATION> Rotating group O2CH2CH3 by     37.97287982996824     
Qu       2620 E=      -60.9983596827 steps=  249 RMS= 0.71977E-04 Markov E=    -60.99835863     t=      364.5
 GROUPROTATION> Rotating group COO by     12.82917936506124     
 GROUPROTATION> Rotating group NH2 by    -158.6330582097166     
Qu       2621 E=      -59.6268682738 steps=  209 RMS= 0.85911E-04 Markov E=    -60.99835968     t=      364.6
 GROUPROTATION> Rotating group COO by    -13.38225878482623     
 GROUPROTATION> Rotating group NH2 by    -76.23068616370414     
 GROUPROTATION> Rotating group AMIDE by     19.41391903154255     
 GROUPROTATION> Rotating group O2CH2CH3 by     123.3045322250012     
Qu       2622 E=      -61.9911844108 steps=  233 RMS= 0.73899E-04 Markov E=    -59.62686827     t=      364.8
 GROUPROTATION> Rotating group NH2 by     167.4409658940030     
 GROUPROTATION> Rotating group CH2CH32 by     72.41348785888890     
Qu       2623 E=      -61.6564516228 steps=  235 RMS= 0.16721E-04 Markov E=    -61.99118441     t=      364.9
 GROUPROTATION> Rotating group COO by    -160.5657975372677     
 GROUPROTATION> Rotating group NH2 by    -104.0764468090454     
Qu       2624 E=      -62.3200120198 steps=  249 RMS= 0.35865E-04 Markov E=    -61.99118441     t=      365.0
 GROUPROTATION> Rotating group COO by    -150.8489730317027     
 GROUPROTATION> Rotating group NH2 by    -124.7864665421714     
 GROUPROTATION> Rotating group AMIDE by     166.1094588135810     
 GROUPROTATION> Rotating group CH2CH32 by     113.3165669345680     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.97067278897387     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.22659553852340     
Qu       2625 E=      -58.8495053407 steps=  322 RMS= 0.71984E-04 Markov E=    -62.32001202     t=      365.2
 GROUPROTATION> Rotating group COO by     152.4260569917131     
 GROUPROTATION> Rotating group NH2 by    -153.1158786941839     
 GROUPROTATION> Rotating group CH2CH31 by     43.69184385172863     
Qu       2626 E=      -61.3272466570 steps=  255 RMS= 0.94576E-04 Markov E=    -62.32001202     t=      365.4
 GROUPROTATION> Rotating group COO by    -63.03194347147940     
 GROUPROTATION> Rotating group CH2CH31 by    -145.5639385199437     
Qu       2627 E=      -60.7296728856 steps=  251 RMS= 0.53577E-04 Markov E=    -62.32001202     t=      365.5
 GROUPROTATION> Rotating group NH2 by    -23.63986743076824     
Qu       2628 E=      -60.7296728820 steps=  203 RMS= 0.10410E-04 Markov E=    -60.72967289     t=      365.6
 GROUPROTATION> Rotating group COO by    -15.45132399658630     
 GROUPROTATION> Rotating group NH2 by    -171.9552084981285     
 GROUPROTATION> Rotating group CH2CH31 by    -9.158515154611973     
 GROUPROTATION> Rotating group CH2CH32 by    -90.75709097030482     
Qu       2629 E=      -62.3109241339 steps=  265 RMS= 0.78138E-04 Markov E=    -60.72967288     t=      365.8
 GROUPROTATION> Rotating group COO by     54.17801781011264     
 GROUPROTATION> Rotating group NH2 by     168.6939754154085     
 GROUPROTATION> Rotating group AMIDE by     171.8916880641623     
 GROUPROTATION> Rotating group CH2CH32 by     175.0846099625741     
Qu       2630 E=      -60.1273210316 steps=  256 RMS= 0.91566E-04 Markov E=    -62.31092413     t=      365.9
 GROUPROTATION> Rotating group COO by    -42.29503569023759     
 GROUPROTATION> Rotating group CH2CH31 by    -133.0430180056583     
 GROUPROTATION> Rotating group CH2CH32 by     30.07421501902121     
Qu       2631 E=      -63.0699752195 steps=  234 RMS= 0.57058E-04 Markov E=    -62.31092413     t=      366.0
 GROUPROTATION> Rotating group CH2CH31 by     80.67020963766525     
Qu       2632 E=      -62.3109241342 steps=  243 RMS= 0.77953E-04 Markov E=    -63.06997522     t=      366.2
Qu       2633 E=      -62.3109241342 steps=    0 RMS= 0.77953E-04 Markov E=    -62.31092413     t=      366.2
 GROUPROTATION> Rotating group COO by     39.59116248647113     
 GROUPROTATION> Rotating group NH2 by     5.975340619441747     
 GROUPROTATION> Rotating group CH2CH31 by    -59.22561561470089     
 GROUPROTATION> Rotating group O2CH2CH3 by    -88.07563652847762     
Qu       2634 E=      -62.3109241336 steps=  360 RMS= 0.95023E-04 Markov E=    -62.31092413     t=      366.4
 GROUPROTATION> Rotating group COO by     133.0615430287781     
 GROUPROTATION> Rotating group NH2 by    -81.06390696929508     
 GROUPROTATION> Rotating group CH2CH32 by     88.37807079222833     
Qu       2635 E=      -60.3542078705 steps=  219 RMS= 0.32622E-04 Markov E=    -62.31092413     t=      366.5
 GROUPROTATION> Rotating group COO by     105.5459004228167     
 GROUPROTATION> Rotating group CH2CH31 by     151.8639589378548     
 GROUPROTATION> Rotating group CH2CH32 by     65.48059993013757     
 GROUPROTATION> Rotating group 2CH2CH3 by     128.6571431515308     
Qu       2636 E=      -61.5886227188 steps=  245 RMS= 0.51268E-04 Markov E=    -62.31092413     t=      366.7
 GROUPROTATION> Rotating group COO by    -75.26289900550174     
 GROUPROTATION> Rotating group NH2 by    -129.5193785881682     
Qu       2637 E=      -63.0028006084 steps=  219 RMS= 0.47860E-04 Markov E=    -62.31092413     t=      366.8
 GROUPROTATION> Rotating group AMIDE by    -116.2327378743249     
 GROUPROTATION> Rotating group 2CH2CH3 by     7.151315095022799     
 GROUPROTATION> Rotating group O2CH2CH3 by    -23.11148538825042     
Qu       2638 E=      -60.8842945003 steps=  253 RMS= 0.56018E-04 Markov E=    -63.00280061     t=      366.9
 GROUPROTATION> Rotating group NH2 by     3.254068229834077     
 GROUPROTATION> Rotating group CH2CH31 by    -179.4750265579823     
Qu       2639 E=      -63.7701915001 steps=  231 RMS= 0.73808E-04 Markov E=    -63.00280061     t=      367.0
 GROUPROTATION> Rotating group NH2 by    -9.560041825505738     
 GROUPROTATION> Rotating group CH2CH31 by    -48.36531416642720     
Qu       2640 E=      -63.7701915010 steps=  233 RMS= 0.46624E-04 Markov E=    -63.77019150     t=      367.2
 GROUPROTATION> Rotating group COO by    -145.6723009370848     
 GROUPROTATION> Rotating group AMIDE by    -122.4897443647070     
 GROUPROTATION> Rotating group CH2CH31 by     6.425879818835991     
 GROUPROTATION> Rotating group 2CH2CH3 by    -139.9899945316618     
Qu       2641 E=      -56.7301225038 steps=  238 RMS= 0.75347E-04 Markov E=    -63.77019150     t=      367.3
 GROUPROTATION> Rotating group NH2 by    -145.9389182853392     
 GROUPROTATION> Rotating group CH2CH31 by     177.8168291984551     
 GROUPROTATION> Rotating group 2CH2CH3 by    -49.41170586716316     
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.27399823739714     
Qu       2642 E=      -63.4089884986 steps=  300 RMS= 0.42982E-04 Markov E=    -63.77019150     t=      367.5
 GROUPROTATION> Rotating group AMIDE by     99.49334998373024     
 GROUPROTATION> Rotating group CH2CH31 by    -115.0898405832695     
 GROUPROTATION> Rotating group O2CH2CH3 by    -19.63812203060670     
Qu       2643 E=      -64.2312206945 steps=  252 RMS= 0.47308E-04 Markov E=    -63.40898850     t=      367.6
 GROUPROTATION> Rotating group COO by    -21.56022095316800     
 GROUPROTATION> Rotating group AMIDE by     58.43500535108375     
 GROUPROTATION> Rotating group 2CH2CH3 by    -48.64318744450932     
Qu       2644 E=      -64.2312206939 steps=  268 RMS= 0.81820E-04 Markov E=    -64.23122069     t=      367.8
 GROUPROTATION> Rotating group NH2 by    -177.0786529441491     
 GROUPROTATION> Rotating group CH2CH31 by    -44.34530343779516     
 GROUPROTATION> Rotating group CH2CH32 by     145.9706800130261     
Qu       2645 E=      -62.0126166370 steps=  242 RMS= 0.74938E-04 Markov E=    -64.23122069     t=      367.9
 GROUPROTATION> Rotating group COO by     100.1516488681472     
 GROUPROTATION> Rotating group CH2CH31 by     50.90433820266702     
 GROUPROTATION> Rotating group 2CH2CH3 by    -144.1519689604587     
Qu       2646 E=      -59.0529259455 steps=  229 RMS= 0.48392E-04 Markov E=    -64.23122069     t=      368.0
 GROUPROTATION> Rotating group COO by     139.3351869827062     
 GROUPROTATION> Rotating group NH2 by    -109.6014045191914     
 GROUPROTATION> Rotating group CH2CH32 by     161.9905449086432     
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.80639609325881     
Qu       2647 E=      -58.0076406771 steps=  276 RMS= 0.51530E-04 Markov E=    -64.23122069     t=      368.2
 GROUPROTATION> Rotating group COO by     157.4812590364521     
 GROUPROTATION> Rotating group 2CH2CH3 by    -23.33822179835686     
Qu       2648 E=      -64.2312211461 steps=  233 RMS= 0.44109E-04 Markov E=    -64.23122069     t=      368.3
 GROUPROTATION> Rotating group COO by    -92.79296821192462     
 GROUPROTATION> Rotating group NH2 by     31.51774415408667     
Qu       2649 E=      -64.2312192667 steps=  214 RMS= 0.69427E-04 Markov E=    -64.23122115     t=      368.4
 GROUPROTATION> Rotating group NH2 by    -38.75930428897686     
 GROUPROTATION> Rotating group CH2CH32 by    -89.16358439986959     
Qu       2650 E=      -61.0995692438 steps=  212 RMS= 0.99700E-04 Markov E=    -64.23121927     t=      368.6
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     166.7683891625806     
 GROUPROTATION> Rotating group NH2 by    -12.28192654228116     
 GROUPROTATION> Rotating group O2CH2CH3 by     31.43673003622909     
Qu       2651 E=      -64.2312211441 steps=  230 RMS= 0.98052E-04 Markov E=    -64.23121927     t=      368.7
 GROUPROTATION> Rotating group COO by     62.22363256759538     
 GROUPROTATION> Rotating group NH2 by     56.78970868260757     
 GROUPROTATION> Rotating group CH2CH32 by     3.646062634906446     
 GROUPROTATION> Rotating group 2CH2CH3 by     120.9510708764219     
Qu       2652 E=      -61.7301842680 steps=  283 RMS= 0.47639E-04 Markov E=    -64.23122114     t=      368.8
 GROUPROTATION> Rotating group AMIDE by    -143.8109440987257     
 GROUPROTATION> Rotating group CH2CH32 by     69.80223673224515     
Qu       2653 E=      -59.0958303886 steps=  230 RMS= 0.40710E-04 Markov E=    -61.73018427     t=      369.0
 GROUPROTATION> Rotating group COO by     151.9594262115487     
 GROUPROTATION> Rotating group NH2 by    -69.85628443020204     
 GROUPROTATION> Rotating group CH2CH31 by     131.2515980745273     
 GROUPROTATION> Rotating group 2CH2CH3 by     106.2984770785549     
Qu       2654 E=      -60.7146416414 steps=  318 RMS= 0.76154E-04 Markov E=    -61.73018427     t=      369.2
 GROUPROTATION> Rotating group AMIDE by    -45.82806377810431     
 GROUPROTATION> Rotating group CH2CH32 by    -98.43565331884247     
 GROUPROTATION> Rotating group O2CH2CH3 by    -65.39173621347521     
Qu       2655 E=      -58.8005738002 steps=  388 RMS= 0.51927E-04 Markov E=    -60.71464164     t=      369.4
 GROUPROTATION> Rotating group CH2CH31 by    -16.33899360302314     
 GROUPROTATION> Rotating group CH2CH32 by    -48.95674442658615     
 GROUPROTATION> Rotating group O2CH2CH3 by    -4.589119994591771     
Qu       2656 E=      -58.3495354328 steps=  245 RMS= 0.81194E-04 Markov E=    -58.80057380     t=      369.5
 GROUPROTATION> Rotating group AMIDE by     153.4592818366965     
 GROUPROTATION> Rotating group CH2CH32 by    -112.5664777474360     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.5050361229752     
Qu       2657 E=      -60.7794909028 steps=  275 RMS= 0.89662E-04 Markov E=    -58.34953543     t=      369.7
 GROUPROTATION> Rotating group COO by     147.9824798493663     
 GROUPROTATION> Rotating group NH2 by    -103.6218459532324     
 GROUPROTATION> Rotating group CH2CH32 by     179.1173848736843     
Qu       2658 E=      -59.0109421630 steps=  230 RMS= 0.64196E-04 Markov E=    -60.77949090     t=      369.8
 GROUPROTATION> Rotating group NH2 by     57.56347781720157     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.35896960139361     
Qu       2659 E=      -60.1273216022 steps=  242 RMS= 0.25220E-04 Markov E=    -59.01094216     t=      370.0
 GROUPROTATION> Rotating group CH2CH32 by     122.7668258591245     
Qu       2660 E=      -60.7794915254 steps=  209 RMS= 0.87358E-04 Markov E=    -60.12732160     t=      370.1
 GROUPROTATION> Rotating group 2CH2CH3 by     130.0620803346039     
Qu       2661 E=      -59.0709518263 steps=  280 RMS= 0.46891E-04 Markov E=    -60.77949153     t=      370.2
 GROUPROTATION> Rotating group COO by     171.2108232282711     
 GROUPROTATION> Rotating group NH2 by    -55.53248149251955     
 GROUPROTATION> Rotating group CH2CH32 by     140.8114460974608     
 GROUPROTATION> Rotating group 2CH2CH3 by    -81.46132764982752     
Qu       2662 E=      -58.3905490415 steps=  244 RMS= 0.53889E-04 Markov E=    -59.07095183     t=      370.4
 GROUPROTATION> Rotating group COO by     35.56997872645844     
 GROUPROTATION> Rotating group NH2 by     25.40523417793693     
 GROUPROTATION> Rotating group CH2CH32 by    -168.5397431185249     
 GROUPROTATION> Rotating group 2CH2CH3 by     155.1420884834454     
 GROUPROTATION> Rotating group O2CH2CH3 by     167.3732238354396     
Qu       2663 E=      -50.6651954455 steps=  221 RMS= 0.63614E-04 Markov E=    -59.07095183     t=      370.5
 GROUPROTATION> Rotating group COO by     114.6608472221616     
 GROUPROTATION> Rotating group NH2 by    -4.767974153105357     
 GROUPROTATION> Rotating group AMIDE by    -68.13055064574961     
 GROUPROTATION> Rotating group 2CH2CH3 by    -133.2290570370614     
Qu       2664 E=      -63.4089884986 steps=  313 RMS= 0.56675E-04 Markov E=    -59.07095183     t=      370.7
 GROUPROTATION> Rotating group NH2 by    -22.00456004824877     
 GROUPROTATION> Rotating group CH2CH31 by    -98.46739282347639     
Qu       2665 E=      -64.2312206938 steps=  219 RMS= 0.57036E-04 Markov E=    -63.40898850     t=      370.8
 GROUPROTATION> Rotating group NH2 by    -145.9161812086817     
 GROUPROTATION> Rotating group AMIDE by    -108.4972403456776     
Qu       2666 E=      -60.5535716171 steps=  230 RMS= 0.67977E-04 Markov E=    -64.23122069     t=      370.9
 GROUPROTATION> Rotating group CH2CH32 by     75.72252938457100     
Qu       2667 E=      -63.1438184220 steps=  225 RMS= 0.47337E-04 Markov E=    -64.23122069     t=      371.0
 GROUPROTATION> Rotating group NH2 by     135.0652113702149     
Qu       2668 E=      -63.7701914860 steps=  222 RMS= 0.39053E-04 Markov E=    -64.23122069     t=      371.2
 GROUPROTATION> Rotating group COO by    -137.3886784880377     
 GROUPROTATION> Rotating group AMIDE by    -9.899544111153515     
 GROUPROTATION> Rotating group CH2CH31 by    -137.5147278372487     
 GROUPROTATION> Rotating group CH2CH32 by     52.20484998528514     
 GROUPROTATION> Rotating group 2CH2CH3 by     105.1965569685786     
Qu       2669 E=      -61.5750240372 steps=  267 RMS= 0.41160E-04 Markov E=    -63.77019149     t=      371.3
 GROUPROTATION> Rotating group COO by    -93.16525963136050     
 GROUPROTATION> Rotating group NH2 by     111.6297883224554     
 GROUPROTATION> Rotating group O2CH2CH3 by     120.8594828174844     
Qu       2670 E=      -60.6039564893 steps=  261 RMS= 0.82550E-04 Markov E=    -63.77019149     t=      371.5
 GROUPROTATION> Rotating group COO by    -87.04961269852561     
 GROUPROTATION> Rotating group NH2 by     89.69821351684263     
 GROUPROTATION> Rotating group AMIDE by    -31.40921839561432     
Qu       2671 E=      -63.0699752186 steps=  250 RMS= 0.91416E-04 Markov E=    -63.77019149     t=      371.6
 GROUPROTATION> Rotating group COO by    -69.00208306419664     
 GROUPROTATION> Rotating group NH2 by    -134.5188024574207     
Qu       2672 E=      -63.7701915013 steps=  231 RMS= 0.17597E-04 Markov E=    -63.06997522     t=      371.7
 GROUPROTATION> Rotating group NH2 by     176.3906055812247     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.30488643871784     
Qu       2673 E=      -60.6039558758 steps=  269 RMS= 0.66130E-04 Markov E=    -63.77019150     t=      371.9
 GROUPROTATION> Rotating group COO by     36.72615322603394     
 GROUPROTATION> Rotating group NH2 by    -49.59711595658847     
Qu       2674 E=      -63.7701915003 steps=  218 RMS= 0.89392E-04 Markov E=    -63.77019150     t=      372.0
 GROUPROTATION> Rotating group COO by     11.47040429719668     
 GROUPROTATION> Rotating group NH2 by    -107.2424506139980     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.59669101791417     
Qu       2675 E=      -64.2312206931 steps=  232 RMS= 0.94536E-04 Markov E=    -63.77019150     t=      372.1
 GROUPROTATION> Rotating group NH2 by     137.1811770291485     
 GROUPROTATION> Rotating group CH2CH32 by    -156.4023392787740     
Qu       2676 E=      -60.5567180509 steps=  237 RMS= 0.61758E-04 Markov E=    -64.23122069     t=      372.3
 GROUPROTATION> Rotating group COO by    -32.43669493294090     
 GROUPROTATION> Rotating group NH2 by     56.75585852025052     
Qu       2677 E=      -64.2312206929 steps=  225 RMS= 0.83918E-04 Markov E=    -64.23122069     t=      372.4
 GROUPROTATION> Rotating group COO by     26.02722490351929     
 GROUPROTATION> Rotating group NH2 by    -54.11471792270280     
 GROUPROTATION> Rotating group AMIDE by     124.1706969307295     
Qu       2678 E=      -61.6490002674 steps=  254 RMS= 0.25829E-04 Markov E=    -64.23122069     t=      372.5
 GROUPROTATION> Rotating group COO by    -165.7618731419359     
 GROUPROTATION> Rotating group NH2 by     123.6707084131580     
 GROUPROTATION> Rotating group CH2CH31 by     92.59648585699749     
Qu       2679 E=      -60.8842948988 steps=  221 RMS= 0.23457E-04 Markov E=    -61.64900027     t=      372.7
 GROUPROTATION> Rotating group COO by    -103.6227750817154     
 GROUPROTATION> Rotating group CH2CH32 by     121.0957452439326     
Qu       2680 E=      -58.5040613735 steps=  236 RMS= 0.95790E-04 Markov E=    -60.88429490     t=      372.8
 GROUPROTATION> Rotating group COO by    0.3991886267447597     
 GROUPROTATION> Rotating group NH2 by    -174.2624867867592     
 GROUPROTATION> Rotating group AMIDE by    -85.36117429080450     
 GROUPROTATION> Rotating group 2CH2CH3 by    -21.65802416645995     
Qu       2681 E=      -62.3109246507 steps=  276 RMS= 0.73040E-04 Markov E=    -60.88429490     t=      372.9
 GROUPROTATION> Rotating group COO by     158.6748060128831     
 GROUPROTATION> Rotating group NH2 by     54.58901981809780     
 GROUPROTATION> Rotating group CH2CH31 by    -153.3380164507696     
Qu       2682 E=      -64.2312206939 steps=  257 RMS= 0.94670E-04 Markov E=    -62.31092465     t=      373.1
 GROUPROTATION> Rotating group COO by     146.5230023888885     
Qu       2683 E=      -64.2312201881 steps=  187 RMS= 0.79649E-04 Markov E=    -64.23122069     t=      373.2
 GROUPROTATION> Rotating group COO by     100.0109490049417     
Qu       2684 E=      -64.2312206938 steps=  228 RMS= 0.44461E-04 Markov E=    -64.23122019     t=      373.3
 GROUPROTATION> Rotating group COO by     46.33249551870252     
 GROUPROTATION> Rotating group CH2CH31 by    -21.70336180203510     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.3569680999843     
Qu       2685 E=      -61.7301836246 steps=  340 RMS= 0.69498E-04 Markov E=    -64.23122069     t=      373.5
 GROUPROTATION> Rotating group COO by     96.51211277740656     
 GROUPROTATION> Rotating group NH2 by    -77.44927316570084     
 GROUPROTATION> Rotating group AMIDE by    -88.03947455514719     
Qu       2686 E=      -60.5535722415 steps=  258 RMS= 0.63504E-04 Markov E=    -64.23122069     t=      373.7
 GROUPROTATION> Rotating group AMIDE by     107.9272437887208     
Qu       2687 E=      -63.0699757675 steps=  255 RMS= 0.45981E-04 Markov E=    -60.55357224     t=      373.8
 GROUPROTATION> Rotating group COO by    -160.0147526752476     
 GROUPROTATION> Rotating group NH2 by    -26.39371909220115     
 GROUPROTATION> Rotating group AMIDE by    -141.9118343547251     
 GROUPROTATION> Rotating group CH2CH32 by     18.61798497693703     
 GROUPROTATION> Rotating group O2CH2CH3 by    -46.58113628447351     
Qu       2688 E=      -60.5535716150 steps=  257 RMS= 0.94343E-04 Markov E=    -63.06997577     t=      373.9
 GROUPROTATION> Rotating group AMIDE by     70.95903182394376     
 GROUPROTATION> Rotating group CH2CH31 by     178.7439624194539     
 GROUPROTATION> Rotating group CH2CH32 by     137.9118720754580     
 GROUPROTATION> Rotating group O2CH2CH3 by    -167.9595117357802     
Qu       2689 E=      -53.3438240087 steps=  252 RMS= 0.45423E-04 Markov E=    -60.55357162     t=      374.1
 GROUPROTATION> Rotating group COO by     93.33655737400522     
 GROUPROTATION> Rotating group NH2 by     132.9783938212510     
 GROUPROTATION> Rotating group CH2CH31 by    -103.2024652891237     
Qu       2690 E=      -60.6642808813 steps=  218 RMS= 0.85732E-04 Markov E=    -60.55357162     t=      374.2
 GROUPROTATION> Rotating group NH2 by     90.50137988348540     
 GROUPROTATION> Rotating group CH2CH32 by     70.46564468683943     
 GROUPROTATION> Rotating group O2CH2CH3 by     71.59676647049157     
Qu       2691 E=      -60.1738603823 steps=  277 RMS= 0.46833E-04 Markov E=    -60.66428088     t=      374.4
 GROUPROTATION> Rotating group COO by     125.4955669706240     
 GROUPROTATION> Rotating group NH2 by     76.57995161630664     
 GROUPROTATION> Rotating group AMIDE by    -167.4345234108345     
 GROUPROTATION> Rotating group CH2CH32 by    -33.28926828822725     
 GROUPROTATION> Rotating group O2CH2CH3 by     24.51016785479932     
Qu       2692 E=      -61.5886219880 steps=  255 RMS= 0.66759E-04 Markov E=    -60.17386038     t=      374.5
 GROUPROTATION> Rotating group COO by    -106.7902559580164     
Qu       2693 E=      -61.5886227128 steps=  219 RMS= 0.67980E-04 Markov E=    -61.58862199     t=      374.6
 GROUPROTATION> Rotating group COO by    -167.9994287458140     
 GROUPROTATION> Rotating group NH2 by   -0.8125947460328664     
 GROUPROTATION> Rotating group 2CH2CH3 by     122.6280910924483     
Qu       2694 E=      -59.5808081662 steps=  235 RMS= 0.66589E-04 Markov E=    -61.58862271     t=      374.8
 GROUPROTATION> Rotating group COO by    -110.0714954099693     
 GROUPROTATION> Rotating group NH2 by    -159.0553955769321     
 GROUPROTATION> Rotating group CH2CH31 by     110.0462033841933     
Qu       2695 E=      -61.4382446255 steps=  217 RMS= 0.59148E-04 Markov E=    -61.58862271     t=      374.9
 GROUPROTATION> Rotating group COO by     27.26524029420482     
 GROUPROTATION> Rotating group NH2 by    -114.9408185308796     
 GROUPROTATION> Rotating group AMIDE by    -76.09668416478142     
 GROUPROTATION> Rotating group 2CH2CH3 by     78.52962262069610     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.34776848983338     
Qu       2696 E=      -62.1701820949 steps=  296 RMS= 0.94461E-04 Markov E=    -61.58862271     t=      375.1
 GROUPROTATION> Rotating group COO by    -80.88069183589637     
 GROUPROTATION> Rotating group CH2CH31 by     41.81203519660249     
 GROUPROTATION> Rotating group 2CH2CH3 by     153.9316818106378     
Qu       2697 E=      -60.2679427827 steps=  281 RMS= 0.62691E-04 Markov E=    -62.17018209     t=      375.2
 GROUPROTATION> Rotating group COO by     18.64054194523055     
 GROUPROTATION> Rotating group NH2 by    -136.2478956397865     
 GROUPROTATION> Rotating group CH2CH31 by     133.6792740803381     
 GROUPROTATION> Rotating group CH2CH32 by     76.83512971714890     
Qu       2698 E=      -59.8032593681 steps=  243 RMS= 0.95944E-04 Markov E=    -62.17018209     t=      375.3
 GROUPROTATION> Rotating group NH2 by     95.91793858924996     
 GROUPROTATION> Rotating group AMIDE by     83.51121931563559     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.5876814457358     
Qu       2699 E=      -61.3272466579 steps=  325 RMS= 0.55002E-04 Markov E=    -62.17018209     t=      375.5
 GROUPROTATION> Rotating group COO by     161.6878786116260     
 GROUPROTATION> Rotating group NH2 by    -40.10816482969724     
 GROUPROTATION> Rotating group CH2CH31 by    -67.89177767498236     
 GROUPROTATION> Rotating group CH2CH32 by     5.594172178303651     
Qu       2700 E=      -59.8553304302 steps=  211 RMS= 0.85111E-04 Markov E=    -62.17018209     t=      375.6
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -17.67272466171098     
 GROUPROTATION> Rotating group CH2CH31 by     42.89109777440387     
 GROUPROTATION> Rotating group O2CH2CH3 by    -61.71768760036389     
Qu       2701 E=      -62.1701820971 steps=  270 RMS= 0.51362E-04 Markov E=    -62.17018209     t=      375.8
 GROUPROTATION> Rotating group COO by     37.76433461915630     
 GROUPROTATION> Rotating group NH2 by    -61.32465012973083     
 GROUPROTATION> Rotating group CH2CH32 by    -21.46993012357314     
Qu       2702 E=      -62.7253738305 steps=  213 RMS= 0.92377E-04 Markov E=    -62.17018210     t=      376.0
 GROUPROTATION> Rotating group COO by     105.4961816400617     
 GROUPROTATION> Rotating group NH2 by     151.2953151473131     
 GROUPROTATION> Rotating group CH2CH32 by    -77.49617978059412     
Qu       2703 E=      -61.5750235179 steps=  234 RMS= 0.31799E-04 Markov E=    -62.72537383     t=      376.1
 GROUPROTATION> Rotating group NH2 by    -82.93660327519414     
 GROUPROTATION> Rotating group AMIDE by     171.3266533876345     
 GROUPROTATION> Rotating group CH2CH31 by    -19.18175115821107     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.6913199801334     
 GROUPROTATION> Rotating group O2CH2CH3 by     121.5483242253138     
Qu       2704 E=      -53.3438243478 steps=  292 RMS= 0.43091E-04 Markov E=    -62.72537383     t=      376.3
 GROUPROTATION> Rotating group COO by     31.57184696349194     
 GROUPROTATION> Rotating group NH2 by    -136.1558332426934     
 GROUPROTATION> Rotating group CH2CH31 by    -156.0567401244449     
 GROUPROTATION> Rotating group CH2CH32 by    -125.2664695302831     
 GROUPROTATION> Rotating group O2CH2CH3 by     60.38861370329371     
Qu       2705 E=      -60.5925600093 steps=  294 RMS= 0.99535E-04 Markov E=    -62.72537383     t=      376.4
 GROUPROTATION> Rotating group AMIDE by     154.5133504607282     
 GROUPROTATION> Rotating group CH2CH31 by    -153.8143961604659     
 GROUPROTATION> Rotating group CH2CH32 by    -5.119360905876147     
 GROUPROTATION> Rotating group 2CH2CH3 by     86.06198518562877     
Qu       2706 E=      -56.0018728817 steps=  249 RMS= 0.49202E-04 Markov E=    -62.72537383     t=      376.6
 GROUPROTATION> Rotating group COO by     118.9144914573633     
 GROUPROTATION> Rotating group CH2CH31 by    -25.26208521826863     
Qu       2707 E=      -62.7253734207 steps=  219 RMS= 0.48266E-04 Markov E=    -62.72537383     t=      376.7
 GROUPROTATION> Rotating group NH2 by     79.98402029852112     
Qu       2708 E=      -62.1701814198 steps=  209 RMS= 0.75610E-04 Markov E=    -62.72537342     t=      376.8
 GROUPROTATION> Rotating group NH2 by    -127.8426439112704     
 GROUPROTATION> Rotating group 2CH2CH3 by    -92.97157782180444     
Qu       2709 E=      -61.3272459657 steps=  260 RMS= 0.81733E-04 Markov E=    -62.72537342     t=      376.9
 GROUPROTATION> Rotating group COO by     20.72115565596333     
 GROUPROTATION> Rotating group NH2 by    -97.44672945912097     
 GROUPROTATION> Rotating group AMIDE by    -121.0767552252958     
 GROUPROTATION> Rotating group CH2CH32 by     58.04809377505439     
 GROUPROTATION> Rotating group 2CH2CH3 by    -104.6962807873530     
 GROUPROTATION> Rotating group O2CH2CH3 by     11.52622873949436     
Qu       2710 E=      -58.9643431486 steps=  268 RMS= 0.79628E-04 Markov E=    -61.32724597     t=      377.1
 GROUPROTATION> Rotating group COO by    -125.1643593585378     
 GROUPROTATION> Rotating group NH2 by     144.9891347446365     
 GROUPROTATION> Rotating group AMIDE by    -137.9535353777814     
 GROUPROTATION> Rotating group CH2CH31 by     173.5295536668532     
Qu       2711 E=      -60.5854699834 steps=  264 RMS= 0.65542E-04 Markov E=    -61.32724597     t=      377.2
 GROUPROTATION> Rotating group NH2 by    -163.6334276136460     
 GROUPROTATION> Rotating group 2CH2CH3 by    -25.87278736498556     
 GROUPROTATION> Rotating group O2CH2CH3 by     169.7978437640780     
Qu       2712 E=      -55.0161854565 steps=  235 RMS= 0.26964E-04 Markov E=    -60.58546998     t=      377.4
 GROUPROTATION> Rotating group CH2CH31 by    -50.15034433955256     
 GROUPROTATION> Rotating group CH2CH32 by     91.60010332209913     
Qu       2713 E=      -57.8939642734 steps=  224 RMS= 0.84326E-04 Markov E=    -60.58546998     t=      377.5
 GROUPROTATION> Rotating group COO by     14.82244788666110     
 GROUPROTATION> Rotating group NH2 by     146.6448959736806     
 GROUPROTATION> Rotating group AMIDE by    -45.72791041525259     
 GROUPROTATION> Rotating group CH2CH32 by     60.14161803057375     
 GROUPROTATION> Rotating group O2CH2CH3 by    -100.3529719863407     
Qu       2714 E=      -57.8084653177 steps=  268 RMS= 0.65992E-04 Markov E=    -60.58546998     t=      377.7
 GROUPROTATION> Rotating group COO by     165.0046057775626     
 GROUPROTATION> Rotating group NH2 by    -60.77944336207059     
 GROUPROTATION> Rotating group CH2CH31 by     93.49680037535623     
Qu       2715 E=      -58.1274021606 steps=  227 RMS= 0.67931E-04 Markov E=    -60.58546998     t=      377.8
 GROUPROTATION> Rotating group COO by    -73.41763194161072     
 GROUPROTATION> Rotating group NH2 by    -124.2822160166592     
 GROUPROTATION> Rotating group AMIDE by     115.3961490842865     
 GROUPROTATION> Rotating group 2CH2CH3 by     106.3903777624642     
Qu       2716 E=      -60.7456291737 steps=  277 RMS= 0.81955E-04 Markov E=    -60.58546998     t=      377.9
 GROUPROTATION> Rotating group NH2 by     143.3854948515289     
Qu       2717 E=      -61.7474415785 steps=  213 RMS= 0.61751E-04 Markov E=    -60.74562917     t=      378.1
 GROUPROTATION> Rotating group COO by     112.2855385777558     
 GROUPROTATION> Rotating group NH2 by     169.5746465684070     
 GROUPROTATION> Rotating group CH2CH31 by    -132.6820809617804     
Qu       2718 E=      -62.1701816303 steps=  227 RMS= 0.84296E-04 Markov E=    -61.74744158     t=      378.2
 GROUPROTATION> Rotating group COO by     120.5390161116695     
Qu       2719 E=      -62.1701819246 steps=  227 RMS= 0.73392E-04 Markov E=    -62.17018163     t=      378.3
 GROUPROTATION> Rotating group COO by     69.15413189810624     
 GROUPROTATION> Rotating group NH2 by    -159.0128352434125     
 GROUPROTATION> Rotating group CH2CH32 by    -69.82229206578683     
 GROUPROTATION> Rotating group 2CH2CH3 by    -153.6849424248908     
Qu       2720 E=      -60.8221961157 steps=  359 RMS= 0.82126E-04 Markov E=    -62.17018192     t=      378.5
 GROUPROTATION> Rotating group COO by    -8.192625233248165     
 GROUPROTATION> Rotating group CH2CH31 by    -5.885932665715743     
Qu       2721 E=      -60.8221958694 steps=  176 RMS= 0.59935E-04 Markov E=    -60.82219612     t=      378.6
 GROUPROTATION> Rotating group NH2 by     40.52543260199568     
 GROUPROTATION> Rotating group AMIDE by    -123.9127468818166     
 GROUPROTATION> Rotating group CH2CH32 by     77.92258461031729     
 GROUPROTATION> Rotating group 2CH2CH3 by    -21.82656168418173     
 GROUPROTATION> Rotating group O2CH2CH3 by    -104.3948341935924     
Qu       2722 E=      -51.7704131610 steps=  232 RMS= 0.45798E-04 Markov E=    -60.82219587     t=      378.7
 GROUPROTATION> Rotating group AMIDE by    -123.4737267056431     
 GROUPROTATION> Rotating group CH2CH31 by    -157.3005785095530     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.61186271555859     
Qu       2723 E=      -60.7794916327 steps=  236 RMS= 0.88231E-04 Markov E=    -60.82219587     t=      378.9
 GROUPROTATION> Rotating group COO by    -150.9176156448754     
 GROUPROTATION> Rotating group NH2 by     73.14649169797607     
 GROUPROTATION> Rotating group AMIDE by    -106.8871479897020     
 GROUPROTATION> Rotating group CH2CH32 by     175.4856827408634     
Qu       2724 E=      -55.7297208259 steps=  239 RMS= 0.27372E-04 Markov E=    -60.82219587     t=      379.0
 GROUPROTATION> Rotating group COO by     90.38277917739231     
 GROUPROTATION> Rotating group NH2 by    -15.73471013656671     
 GROUPROTATION> Rotating group AMIDE by    -147.6037384455157     
 GROUPROTATION> Rotating group CH2CH31 by     53.07559488294049     
 GROUPROTATION> Rotating group CH2CH32 by    -68.62364261803758     
Qu       2725 E=      -55.5970986005 steps=  308 RMS= 0.89026E-04 Markov E=    -60.82219587     t=      379.2
Qu       2726 E=      -60.8221958694 steps=    0 RMS= 0.59935E-04 Markov E=    -60.82219587     t=      379.2
Qu       2727 E=      -60.8221958694 steps=    0 RMS= 0.59935E-04 Markov E=    -60.82219587     t=      379.2
 GROUPROTATION> Rotating group COO by    -46.70556143867723     
 GROUPROTATION> Rotating group CH2CH32 by    -155.4229433031557     
 GROUPROTATION> Rotating group O2CH2CH3 by    -150.9105468227087     
Qu       2728 E=      -51.5597470265 steps=  228 RMS= 0.74622E-04 Markov E=    -60.82219587     t=      379.3
 GROUPROTATION> Rotating group COO by     91.32922901463390     
 GROUPROTATION> Rotating group CH2CH32 by     119.4231759972944     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.8480745989684     
Qu       2729 E=      -62.7253740921 steps=  274 RMS= 0.44147E-04 Markov E=    -60.82219587     t=      379.5
 GROUPROTATION> Rotating group COO by     13.07169160680241     
 GROUPROTATION> Rotating group CH2CH32 by    -43.45799585202480     
 GROUPROTATION> Rotating group 2CH2CH3 by     37.86182056334406     
Qu       2730 E=      -61.2582820330 steps=  240 RMS= 0.47715E-04 Markov E=    -62.72537409     t=      379.6
 GROUPROTATION> Rotating group COO by     69.19619280631264     
 GROUPROTATION> Rotating group NH2 by    -79.37564077282130     
 GROUPROTATION> Rotating group AMIDE by    -63.09911388142447     
 GROUPROTATION> Rotating group CH2CH32 by     76.34827828631916     
Qu       2731 E=      -63.2946147256 steps=  254 RMS= 0.61041E-04 Markov E=    -62.72537409     t=      379.7
 GROUPROTATION> Rotating group COO by    -173.5415989704851     
 GROUPROTATION> Rotating group AMIDE by    -1.933548996990622     
Qu       2732 E=      -63.2946133231 steps=  184 RMS= 0.98407E-04 Markov E=    -63.29461473     t=      379.8
 GROUPROTATION> Rotating group AMIDE by    -129.8445327208101     
 GROUPROTATION> Rotating group CH2CH31 by     110.1364079039061     
 GROUPROTATION> Rotating group 2CH2CH3 by    -148.0647367789483     
Qu       2733 E=      -58.5091744232 steps=  275 RMS= 0.91128E-04 Markov E=    -63.29461332     t=      380.0
 GROUPROTATION> Rotating group NH2 by     39.87433607888487     
 GROUPROTATION> Rotating group AMIDE by    -150.9436961939280     
 GROUPROTATION> Rotating group CH2CH31 by    -5.864101207425847     
Qu       2734 E=      -60.5236307876 steps=  218 RMS= 0.48473E-04 Markov E=    -63.29461332     t=      380.1
 GROUPROTATION> Rotating group NH2 by    -119.4178747907740     
 GROUPROTATION> Rotating group AMIDE by     69.28072884643679     
 GROUPROTATION> Rotating group CH2CH32 by    -73.51500183383004     
 GROUPROTATION> Rotating group O2CH2CH3 by     153.7217498633172     
Qu       2735 E=      -59.6268673033 steps=  314 RMS= 0.92695E-04 Markov E=    -63.29461332     t=      380.3
 GROUPROTATION> Rotating group AMIDE by     164.0268292491386     
 GROUPROTATION> Rotating group CH2CH31 by     100.2475300203444     
 GROUPROTATION> Rotating group O2CH2CH3 by     51.07850962318622     
Qu       2736 E=      -57.0976017779 steps=  278 RMS= 0.84002E-04 Markov E=    -63.29461332     t=      380.5
 GROUPROTATION> Rotating group COO by     114.0455415219449     
 GROUPROTATION> Rotating group NH2 by     25.82484994843758     
 GROUPROTATION> Rotating group CH2CH32 by    -22.51240822309605     
Qu       2737 E=      -63.2946144522 steps=  220 RMS= 0.86141E-04 Markov E=    -63.29461332     t=      380.6
 GROUPROTATION> Rotating group NH2 by    -32.52377597456753     
 GROUPROTATION> Rotating group AMIDE by    -82.51183456464419     
 GROUPROTATION> Rotating group 2CH2CH3 by    -12.51910804941200     
Qu       2738 E=      -60.5236314841 steps=  255 RMS= 0.38935E-04 Markov E=    -63.29461445     t=      380.7
 GROUPROTATION> Rotating group NH2 by     50.77047785992426     
 GROUPROTATION> Rotating group CH2CH31 by     35.43194969636113     
Qu       2739 E=      -63.2946147262 steps=  236 RMS= 0.16744E-04 Markov E=    -63.29461445     t=      380.9
 GROUPROTATION> Rotating group COO by    -64.85287373557540     
Qu       2740 E=      -63.2946144360 steps=  208 RMS= 0.79486E-04 Markov E=    -63.29461473     t=      381.0
 GROUPROTATION> Rotating group COO by    -80.30895875772278     
 GROUPROTATION> Rotating group CH2CH32 by     15.08892611306436     
Qu       2741 E=      -63.2946145996 steps=  235 RMS= 0.75841E-04 Markov E=    -63.29461444     t=      381.1
 GROUPROTATION> Rotating group CH2CH31 by    -23.29686440139344     
 GROUPROTATION> Rotating group 2CH2CH3 by    -48.31288895672571     
Qu       2742 E=      -63.2946147106 steps=  274 RMS= 0.79956E-04 Markov E=    -63.29461460     t=      381.3
 GROUPROTATION> Rotating group COO by    -22.94292477383810     
 GROUPROTATION> Rotating group CH2CH31 by    -63.72866193541623     
Qu       2743 E=      -61.9845353507 steps=  242 RMS= 0.73373E-04 Markov E=    -63.29461471     t=      381.4
 GROUPROTATION> Rotating group COO by    -131.2338710204622     
 GROUPROTATION> Rotating group NH2 by     80.70903752726990     
 GROUPROTATION> Rotating group AMIDE by    -35.49851298234655     
 GROUPROTATION> Rotating group CH2CH32 by    -167.3507081733875     
 GROUPROTATION> Rotating group 2CH2CH3 by    -5.446516809965948     
 GROUPROTATION> Rotating group O2CH2CH3 by    -68.67177030186046     
Qu       2744 E=      -61.9911841232 steps=  278 RMS= 0.50314E-04 Markov E=    -63.29461471     t=      381.6
 GROUPROTATION> Rotating group NH2 by     126.7563470849958     
 GROUPROTATION> Rotating group CH2CH32 by     116.9542541280727     
Qu       2745 E=      -61.5750240353 steps=  201 RMS= 0.96521E-04 Markov E=    -63.29461471     t=      381.7
 GROUPROTATION> Rotating group COO by    -6.196342111055468     
Qu       2746 E=      -63.2946142595 steps=  159 RMS= 0.96566E-04 Markov E=    -63.29461471     t=      381.8
 GROUPROTATION> Rotating group NH2 by    -111.1144386565599     
 GROUPROTATION> Rotating group AMIDE by    -21.17977441151282     
Qu       2747 E=      -62.1528780027 steps=  211 RMS= 0.58204E-04 Markov E=    -63.29461426     t=      381.9
 GROUPROTATION> Rotating group 2CH2CH3 by     149.3742990866774     
Qu       2748 E=      -58.4129060021 steps=  251 RMS= 0.96900E-04 Markov E=    -63.29461426     t=      382.0
 GROUPROTATION> Rotating group COO by     119.8071560840182     
 GROUPROTATION> Rotating group AMIDE by     31.71856165023124     
 GROUPROTATION> Rotating group CH2CH31 by     38.68868342606572     
 GROUPROTATION> Rotating group O2CH2CH3 by    -107.7403144992204     
Qu       2749 E=      -62.6408158137 steps=  282 RMS= 0.60115E-04 Markov E=    -63.29461426     t=      382.2
 GROUPROTATION> Rotating group COO by    -105.1106382179892     
 GROUPROTATION> Rotating group NH2 by     31.53158295012467     
 GROUPROTATION> Rotating group CH2CH31 by    -60.33096440939278     
 GROUPROTATION> Rotating group 2CH2CH3 by     82.19865800823402     
 GROUPROTATION> Rotating group O2CH2CH3 by     91.08611102375315     
Qu       2750 E=      -59.4144964168 steps=  273 RMS= 0.96296E-04 Markov E=    -63.29461426     t=      382.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -77.11238924564674     
 GROUPROTATION> Rotating group NH2 by     60.70858636225646     
 GROUPROTATION> Rotating group CH2CH31 by     122.7161482138670     
Qu       2751 E=      -59.8032593704 steps=  263 RMS= 0.58988E-04 Markov E=    -63.29461426     t=      382.5
 GROUPROTATION> Rotating group NH2 by     170.2867755080956     
 GROUPROTATION> Rotating group AMIDE by    -90.63391752486784     
 GROUPROTATION> Rotating group CH2CH31 by    -48.35709328580645     
 GROUPROTATION> Rotating group CH2CH32 by    -2.294475125964452     
Qu       2752 E=      -60.6399728671 steps=  256 RMS= 0.67051E-04 Markov E=    -63.29461426     t=      382.6
 GROUPROTATION> Rotating group NH2 by     121.5274872723229     
 GROUPROTATION> Rotating group CH2CH32 by     140.2305803883355     
 GROUPROTATION> Rotating group O2CH2CH3 by     104.2908160336348     
Qu       2753 E=      -59.9338346032 steps=  323 RMS= 0.91659E-04 Markov E=    -63.29461426     t=      382.8
 GROUPROTATION> Rotating group COO by    -62.20006444071118     
 GROUPROTATION> Rotating group NH2 by     142.3429193275313     
 GROUPROTATION> Rotating group CH2CH31 by     10.39417321693702     
 GROUPROTATION> Rotating group CH2CH32 by     138.3467214317257     
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.93413767015794     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.79517851197034     
Qu       2754 E=      -61.9911843046 steps=  264 RMS= 0.56348E-04 Markov E=    -63.29461426     t=      383.0
 GROUPROTATION> Rotating group NH2 by     43.22991189004866     
 GROUPROTATION> Rotating group CH2CH31 by     125.2111905528107     
 GROUPROTATION> Rotating group CH2CH32 by    -122.5123511469495     
Qu       2755 E=      -61.7474415657 steps=  224 RMS= 0.82585E-04 Markov E=    -63.29461426     t=      383.1
 GROUPROTATION> Rotating group NH2 by     56.05643384765389     
 GROUPROTATION> Rotating group CH2CH31 by     118.9276161717421     
Qu       2756 E=      -59.8032593714 steps=  240 RMS= 0.25898E-04 Markov E=    -63.29461426     t=      383.2
 GROUPROTATION> Rotating group COO by    -130.1586542155111     
 GROUPROTATION> Rotating group NH2 by    -172.6582244070285     
 GROUPROTATION> Rotating group CH2CH32 by     89.45264390443302     
Qu       2757 E=      -61.1557291445 steps=  218 RMS= 0.76254E-04 Markov E=    -63.29461426     t=      383.3
 GROUPROTATION> Rotating group COO by     34.90666825248668     
 GROUPROTATION> Rotating group AMIDE by     26.14373233636943     
Qu       2758 E=      -63.2946147254 steps=  226 RMS= 0.66867E-04 Markov E=    -63.29461426     t=      383.5
 GROUPROTATION> Rotating group NH2 by    -94.14311917779646     
Qu       2759 E=      -62.1528778846 steps=  214 RMS= 0.88827E-04 Markov E=    -63.29461473     t=      383.6
 GROUPROTATION> Rotating group COO by     104.1698537889344     
 GROUPROTATION> Rotating group NH2 by     62.14473689660814     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.144902890544063     
Qu       2760 E=      -62.7509760409 steps=  248 RMS= 0.65502E-04 Markov E=    -63.29461473     t=      383.7
 GROUPROTATION> Rotating group O2CH2CH3 by    -27.89950884178195     
Qu       2761 E=      -62.7509760397 steps=  244 RMS= 0.77638E-04 Markov E=    -62.75097604     t=      383.9
 GROUPROTATION> Rotating group AMIDE by    -142.2479499349954     
 GROUPROTATION> Rotating group CH2CH31 by     19.25096523151589     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.0203865219489     
Qu       2762 E=      -60.0542938241 steps=  284 RMS= 0.78020E-04 Markov E=    -62.75097604     t=      384.0
 GROUPROTATION> Rotating group COO by     8.488436564371584     
 GROUPROTATION> Rotating group NH2 by    -171.4374022839153     
 GROUPROTATION> Rotating group O2CH2CH3 by    -86.57904093992830     
Qu       2763 E=      -62.6408158142 steps=  274 RMS= 0.50081E-04 Markov E=    -62.75097604     t=      384.2
 GROUPROTATION> Rotating group CH2CH31 by     170.9561920716259     
Qu       2764 E=      -61.0995695479 steps=  251 RMS= 0.55973E-04 Markov E=    -62.64081581     t=      384.3
 GROUPROTATION> Rotating group NH2 by    -77.16607829155646     
 GROUPROTATION> Rotating group CH2CH32 by    -41.04646179012462     
Qu       2765 E=      -61.6564510688 steps=  258 RMS= 0.53463E-04 Markov E=    -62.64081581     t=      384.5
 GROUPROTATION> Rotating group COO by     116.9492835363381     
 GROUPROTATION> Rotating group NH2 by     88.83512458884792     
 GROUPROTATION> Rotating group AMIDE by    -40.78178765740908     
 GROUPROTATION> Rotating group CH2CH31 by     26.06737040070078     
 GROUPROTATION> Rotating group CH2CH32 by     70.32182346413346     
 GROUPROTATION> Rotating group O2CH2CH3 by    -120.9562219358226     
Qu       2766 E=      -62.0090451924 steps=  229 RMS= 0.47483E-04 Markov E=    -61.65645107     t=      384.6
 GROUPROTATION> Rotating group COO by    -90.73415786629236     
 GROUPROTATION> Rotating group NH2 by    -103.5517276118566     
 GROUPROTATION> Rotating group AMIDE by     135.9319987503421     
 GROUPROTATION> Rotating group CH2CH31 by     154.7348520388343     
Qu       2767 E=      -54.6668759248 steps=  239 RMS= 0.87281E-04 Markov E=    -62.00904519     t=      384.7
 GROUPROTATION> Rotating group COO by    -112.9937581539073     
 GROUPROTATION> Rotating group NH2 by     127.4800479762256     
 GROUPROTATION> Rotating group CH2CH31 by    -144.6217124104957     
 GROUPROTATION> Rotating group 2CH2CH3 by    -113.1392291529474     
 GROUPROTATION> Rotating group O2CH2CH3 by     21.13951909956713     
Qu       2768 E=      -60.0865011327 steps=  227 RMS= 0.65808E-04 Markov E=    -62.00904519     t=      384.8
 GROUPROTATION> Rotating group COO by     176.8275827328988     
 GROUPROTATION> Rotating group NH2 by    -48.80619111890574     
 GROUPROTATION> Rotating group CH2CH31 by     68.36702956664354     
 GROUPROTATION> Rotating group CH2CH32 by     121.0118110437914     
Qu       2769 E=      -61.6336620307 steps=  296 RMS= 0.89984E-04 Markov E=    -62.00904519     t=      385.0
 GROUPROTATION> Rotating group COO by    -59.97087253709001     
 GROUPROTATION> Rotating group AMIDE by     68.04216772869964     
 GROUPROTATION> Rotating group CH2CH31 by    -73.08829278514121     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.18624572802464     
Qu       2770 E=      -54.8036025091 steps=  264 RMS= 0.96718E-04 Markov E=    -61.63366203     t=      385.2
Qu       2771 E=      -61.6336620307 steps=    0 RMS= 0.89984E-04 Markov E=    -61.63366203     t=      385.2
 GROUPROTATION> Rotating group COO by     30.23246440689100     
 GROUPROTATION> Rotating group NH2 by     21.31957953432751     
 GROUPROTATION> Rotating group CH2CH31 by     130.3543693681074     
 GROUPROTATION> Rotating group CH2CH32 by     97.50088363127549     
 GROUPROTATION> Rotating group 2CH2CH3 by     126.8582271854073     
Qu       2772 E=      -57.3733565560 steps=  252 RMS= 0.31603E-04 Markov E=    -61.63366203     t=      385.3
 GROUPROTATION> Rotating group COO by     135.0692210205156     
 GROUPROTATION> Rotating group NH2 by     167.7491240079173     
 GROUPROTATION> Rotating group CH2CH31 by     165.0881801513543     
 GROUPROTATION> Rotating group CH2CH32 by     99.20100749632672     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.2664034571177     
 GROUPROTATION> Rotating group O2CH2CH3 by     13.68381079696748     
Qu       2773 E=      -54.5034545629 steps=  260 RMS= 0.82415E-04 Markov E=    -61.63366203     t=      385.5
 GROUPROTATION> Rotating group CH2CH31 by     97.40254721168162     
 GROUPROTATION> Rotating group CH2CH32 by     36.09041480792862     
 GROUPROTATION> Rotating group 2CH2CH3 by    -46.73137202676922     
Qu       2774 E=      -61.0127083344 steps=  234 RMS= 0.55907E-04 Markov E=    -61.63366203     t=      385.6
 GROUPROTATION> Rotating group AMIDE by     18.82718183748826     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.89808809393131     
Qu       2775 E=      -61.7018477459 steps=  264 RMS= 0.80977E-04 Markov E=    -61.01270833     t=      385.7
 GROUPROTATION> Rotating group COO by    -179.5100361765992     
 GROUPROTATION> Rotating group NH2 by    -110.4437453304399     
 GROUPROTATION> Rotating group AMIDE by     172.9258928844544     
Qu       2776 E=      -58.0576311125 steps=  222 RMS= 0.74130E-04 Markov E=    -61.70184775     t=      385.9
 GROUPROTATION> Rotating group COO by     115.8590948138232     
 GROUPROTATION> Rotating group CH2CH32 by     129.6181414090981     
Qu       2777 E=      -60.1280694397 steps=  240 RMS= 0.30772E-04 Markov E=    -61.70184775     t=      386.0
 GROUPROTATION> Rotating group COO by    -174.5402044517329     
 GROUPROTATION> Rotating group NH2 by    -4.697134046758409     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.2363827158614     
Qu       2778 E=      -63.4089889179 steps=  249 RMS= 0.66255E-04 Markov E=    -61.70184775     t=      386.1
 GROUPROTATION> Rotating group COO by     146.3891846304093     
 GROUPROTATION> Rotating group CH2CH31 by    -124.4011583810929     
 GROUPROTATION> Rotating group CH2CH32 by     63.68311793726728     
 GROUPROTATION> Rotating group O2CH2CH3 by    -86.82576498813866     
Qu       2779 E=      -64.2312206943 steps=  315 RMS= 0.69373E-04 Markov E=    -63.40898892     t=      386.3
 GROUPROTATION> Rotating group COO by     175.0689874167578     
Qu       2780 E=      -64.2312209358 steps=  167 RMS= 0.76544E-04 Markov E=    -64.23122069     t=      386.4
 GROUPROTATION> Rotating group NH2 by    -79.18143635907866     
 GROUPROTATION> Rotating group AMIDE by    -129.2908370967190     
 GROUPROTATION> Rotating group CH2CH32 by     80.10546203128312     
Qu       2781 E=      -59.4929542426 steps=  227 RMS= 0.71988E-04 Markov E=    -64.23122094     t=      386.5
 GROUPROTATION> Rotating group COO by    -122.2562215960998     
Qu       2782 E=      -64.2312206690 steps=  214 RMS= 0.59552E-04 Markov E=    -64.23122094     t=      386.6
 GROUPROTATION> Rotating group COO by    -135.7296103445409     
 GROUPROTATION> Rotating group NH2 by    -114.3334930510987     
Qu       2783 E=      -63.0699757602 steps=  220 RMS= 0.21324E-04 Markov E=    -64.23122067     t=      386.8
 GROUPROTATION> Rotating group COO by    -53.97211333687559     
 GROUPROTATION> Rotating group CH2CH31 by    -143.4452852195929     
Qu       2784 E=      -63.4083066364 steps=  228 RMS= 0.81070E-04 Markov E=    -64.23122067     t=      386.9
 GROUPROTATION> Rotating group NH2 by     133.6381084510686     
 GROUPROTATION> Rotating group AMIDE by    -56.42211380237353     
 GROUPROTATION> Rotating group CH2CH31 by    -139.9960193647168     
 GROUPROTATION> Rotating group 2CH2CH3 by    -33.74217909315073     
Qu       2785 E=      -63.0028008788 steps=  258 RMS= 0.24077E-04 Markov E=    -63.40830664     t=      387.0
 GROUPROTATION> Rotating group COO by     81.62588832527427     
 GROUPROTATION> Rotating group NH2 by    -5.922274665505807     
 GROUPROTATION> Rotating group CH2CH31 by    -165.5851343740244     
 GROUPROTATION> Rotating group 2CH2CH3 by    -92.48400832146532     
Qu       2786 E=      -58.4418357968 steps=  248 RMS= 0.47790E-04 Markov E=    -63.00280088     t=      387.2
 GROUPROTATION> Rotating group COO by    -117.6272562241886     
 GROUPROTATION> Rotating group NH2 by     95.49714372034406     
 GROUPROTATION> Rotating group 2CH2CH3 by     102.4955702193631     
Qu       2787 E=      -60.5925600111 steps=  271 RMS= 0.40766E-04 Markov E=    -63.00280088     t=      387.3
 GROUPROTATION> Rotating group COO by     39.38173429805272     
 GROUPROTATION> Rotating group NH2 by    -160.3346516224608     
 GROUPROTATION> Rotating group CH2CH31 by     86.12983305013961     
 GROUPROTATION> Rotating group CH2CH32 by    -79.16783469913415     
Qu       2788 E=      -62.7509765253 steps=  229 RMS= 0.79556E-04 Markov E=    -60.59256001     t=      387.4
 GROUPROTATION> Rotating group COO by    -171.8482452637859     
 GROUPROTATION> Rotating group NH2 by    -58.04304091325061     
 GROUPROTATION> Rotating group AMIDE by     148.9128021440362     
 GROUPROTATION> Rotating group CH2CH31 by     64.66205576345186     
Qu       2789 E=      -60.5236307870 steps=  282 RMS= 0.84768E-04 Markov E=    -62.75097653     t=      387.6
 GROUPROTATION> Rotating group COO by     78.40754982792551     
 GROUPROTATION> Rotating group NH2 by     32.11261439985098     
 GROUPROTATION> Rotating group CH2CH31 by    -108.9313731571534     
 GROUPROTATION> Rotating group CH2CH32 by     131.9082426947157     
 GROUPROTATION> Rotating group 2CH2CH3 by    -30.89054096297762     
Qu       2790 E=      -61.2107973540 steps=  229 RMS= 0.60483E-04 Markov E=    -62.75097653     t=      387.7
 GROUPROTATION> Rotating group NH2 by     97.75799498518434     
 GROUPROTATION> Rotating group CH2CH31 by    -179.9338055240816     
 GROUPROTATION> Rotating group CH2CH32 by    -115.8821584433396     
Qu       2791 E=      -60.7456291759 steps=  237 RMS= 0.52289E-04 Markov E=    -62.75097653     t=      387.9
 GROUPROTATION> Rotating group COO by    -155.1564070862418     
 GROUPROTATION> Rotating group NH2 by    -148.3058222644556     
 GROUPROTATION> Rotating group AMIDE by     98.72424962584016     
 GROUPROTATION> Rotating group O2CH2CH3 by     17.79631413462935     
Qu       2792 E=      -60.5236307581 steps=  265 RMS= 0.66893E-04 Markov E=    -62.75097653     t=      388.0
 GROUPROTATION> Rotating group NH2 by    -67.58031218571968     
 GROUPROTATION> Rotating group CH2CH31 by    -177.9398867719435     
 GROUPROTATION> Rotating group CH2CH32 by    -78.43075434502434     
 GROUPROTATION> Rotating group 2CH2CH3 by     23.63902975786180     
 GROUPROTATION> Rotating group O2CH2CH3 by    -82.82917380537667     
Qu       2793 E=      -61.7474415865 steps=  344 RMS= 0.84433E-04 Markov E=    -62.75097653     t=      388.2
 GROUPROTATION> Rotating group NH2 by     61.61017566121799     
 GROUPROTATION> Rotating group AMIDE by     140.6265321162403     
 GROUPROTATION> Rotating group CH2CH32 by     87.96510365625184     
Qu       2794 E=      -60.1790012610 steps=  236 RMS= 0.45976E-04 Markov E=    -62.75097653     t=      388.3
 GROUPROTATION> Rotating group COO by     27.24552268703796     
 GROUPROTATION> Rotating group NH2 by    -26.19689106751521     
 GROUPROTATION> Rotating group AMIDE by    -62.46991111787614     
 GROUPROTATION> Rotating group 2CH2CH3 by    -66.00884407134176     
Qu       2795 E=      -62.7509765252 steps=  300 RMS= 0.96843E-04 Markov E=    -62.75097653     t=      388.5
 GROUPROTATION> Rotating group COO by     113.2447346684545     
 GROUPROTATION> Rotating group NH2 by     13.55314743679507     
 GROUPROTATION> Rotating group AMIDE by     9.893686082143800     
 GROUPROTATION> Rotating group CH2CH31 by    -78.19333561530885     
 GROUPROTATION> Rotating group O2CH2CH3 by     37.69018528180712     
Qu       2796 E=      -61.3507799223 steps=  226 RMS= 0.57467E-04 Markov E=    -62.75097653     t=      388.6
 GROUPROTATION> Rotating group AMIDE by     173.6174133095270     
 GROUPROTATION> Rotating group CH2CH31 by     40.72391967333624     
Qu       2797 E=      -59.4020685615 steps=  294 RMS= 0.94081E-04 Markov E=    -61.35077992     t=      388.8
 GROUPROTATION> Rotating group COO by     125.2333399061217     
 GROUPROTATION> Rotating group AMIDE by     65.06197882332768     
Qu       2798 E=      -61.3507799886 steps=  273 RMS= 0.24764E-04 Markov E=    -61.35077992     t=      389.0
 GROUPROTATION> Rotating group AMIDE by     22.74378624676573     
 GROUPROTATION> Rotating group CH2CH31 by     55.88647086786295     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.448199263437154     
Qu       2799 E=      -62.7509765248 steps=  280 RMS= 0.76489E-04 Markov E=    -61.35077999     t=      389.1
 GROUPROTATION> Rotating group COO by    -39.91440864915621     
 GROUPROTATION> Rotating group NH2 by     58.35579191391569     
 GROUPROTATION> Rotating group CH2CH32 by     134.0214087139221     
 GROUPROTATION> Rotating group O2CH2CH3 by     76.73782771486744     
Qu       2800 E=      -60.8636438415 steps=  295 RMS= 0.86842E-04 Markov E=    -62.75097652     t=      389.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     131.0029445066375     
 GROUPROTATION> Rotating group NH2 by     131.1498868642173     
 GROUPROTATION> Rotating group CH2CH31 by    -112.4457427062991     
Qu       2801 E=      -60.9863342268 steps=  232 RMS= 0.70745E-04 Markov E=    -62.75097652     t=      389.5
 GROUPROTATION> Rotating group COO by     54.54960394617052     
 GROUPROTATION> Rotating group AMIDE by    -141.4437939335826     
 GROUPROTATION> Rotating group O2CH2CH3 by     100.0571609490612     
Qu       2802 E=      -55.2450062383 steps=  294 RMS= 0.46012E-04 Markov E=    -60.98633423     t=      389.6
 GROUPROTATION> Rotating group COO by    -10.39079329747391     
 GROUPROTATION> Rotating group NH2 by     30.31912341250396     
Qu       2803 E=      -60.9863339215 steps=  190 RMS= 0.90576E-04 Markov E=    -60.98633423     t=      389.7
 GROUPROTATION> Rotating group NH2 by    -121.3919102799493     
 GROUPROTATION> Rotating group CH2CH31 by     105.8879895346077     
 GROUPROTATION> Rotating group 2CH2CH3 by    -148.5091302215790     
Qu       2804 E=      -61.1002000177 steps=  251 RMS= 0.77486E-04 Markov E=    -60.98633392     t=      389.9
 GROUPROTATION> Rotating group COO by     13.97925791712027     
 GROUPROTATION> Rotating group NH2 by    -19.29873563927154     
 GROUPROTATION> Rotating group AMIDE by    -83.11216480054460     
 GROUPROTATION> Rotating group CH2CH32 by    -153.0991180773208     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.1346936142706     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.6056854408051     
Qu       2805 E=      -56.4399145808 steps=  250 RMS= 0.35163E-04 Markov E=    -61.10020002     t=      390.0
 GROUPROTATION> Rotating group NH2 by     2.530109065563169     
 GROUPROTATION> Rotating group O2CH2CH3 by    -166.9597341037738     
Qu       2806 E=      -58.8492080836 steps=  212 RMS= 0.57833E-04 Markov E=    -61.10020002     t=      390.1
 GROUPROTATION> Rotating group COO by    -125.9886908989294     
 GROUPROTATION> Rotating group CH2CH31 by    -178.1161790489333     
 GROUPROTATION> Rotating group CH2CH32 by    -147.3478160633103     
Qu       2807 E=      -62.7234703558 steps=  257 RMS= 0.92567E-04 Markov E=    -61.10020002     t=      390.3
 GROUPROTATION> Rotating group COO by    -46.93251866129450     
 GROUPROTATION> Rotating group AMIDE by    -90.62823029826434     
 GROUPROTATION> Rotating group CH2CH31 by     71.23227837009577     
Qu       2808 E=      -60.3542077593 steps=  271 RMS= 0.97993E-04 Markov E=    -62.72347036     t=      390.4
 GROUPROTATION> Rotating group NH2 by    -118.8526466806482     
 GROUPROTATION> Rotating group CH2CH31 by     33.84640272208763     
Qu       2809 E=      -63.1438189153 steps=  233 RMS= 0.31869E-04 Markov E=    -62.72347036     t=      390.6
 GROUPROTATION> Rotating group CH2CH31 by     11.22722305851415     
 GROUPROTATION> Rotating group CH2CH32 by     174.8922179212318     
 GROUPROTATION> Rotating group 2CH2CH3 by    -72.52730768987749     
Qu       2810 E=      -61.0995700370 steps=  271 RMS= 0.84848E-04 Markov E=    -63.14381892     t=      390.7
 GROUPROTATION> Rotating group COO by    -20.95031376331741     
 GROUPROTATION> Rotating group AMIDE by    -156.4820823755936     
 GROUPROTATION> Rotating group 2CH2CH3 by    -92.46113213011637     
Qu       2811 E=      -58.5091750190 steps=  300 RMS= 0.38232E-04 Markov E=    -61.09957004     t=      390.9
 GROUPROTATION> Rotating group NH2 by    -38.03499284997161     
 GROUPROTATION> Rotating group AMIDE by    -50.96826292816925     
 GROUPROTATION> Rotating group CH2CH32 by     109.1565090792429     
Qu       2812 E=      -61.6490008146 steps=  231 RMS= 0.86360E-04 Markov E=    -58.50917502     t=      391.0
 GROUPROTATION> Rotating group COO by    -168.0528090648729     
 GROUPROTATION> Rotating group CH2CH32 by     25.45003437068148     
 GROUPROTATION> Rotating group O2CH2CH3 by     95.36917875885204     
Qu       2813 E=      -59.1628460205 steps=  250 RMS= 0.30171E-04 Markov E=    -61.64900081     t=      391.2
 GROUPROTATION> Rotating group COO by    -117.6199815308047     
 GROUPROTATION> Rotating group NH2 by     108.8650724593495     
 GROUPROTATION> Rotating group AMIDE by    -54.05582051884760     
 GROUPROTATION> Rotating group CH2CH31 by     169.7514330972015     
 GROUPROTATION> Rotating group 2CH2CH3 by    -135.1108218727140     
Qu       2814 E=      -58.2806388122 steps=  254 RMS= 0.93426E-04 Markov E=    -61.64900081     t=      391.3
 GROUPROTATION> Rotating group NH2 by    -103.5786021196424     
 GROUPROTATION> Rotating group CH2CH32 by    -173.0488486362849     
Qu       2815 E=      -57.4055112606 steps=  279 RMS= 0.95536E-04 Markov E=    -61.64900081     t=      391.5
 GROUPROTATION> Rotating group COO by   -0.2359689032151202     
 GROUPROTATION> Rotating group AMIDE by     133.0034383433047     
 GROUPROTATION> Rotating group CH2CH31 by     161.4670732545801     
 GROUPROTATION> Rotating group CH2CH32 by     160.8944284526486     
 GROUPROTATION> Rotating group 2CH2CH3 by     158.1950571564489     
 GROUPROTATION> Rotating group O2CH2CH3 by     155.5157177869214     
Qu       2816 E=      -56.2156250361 steps=  337 RMS= 0.54898E-04 Markov E=    -61.64900081     t=      391.7
 GROUPROTATION> Rotating group COO by    -35.91287290181413     
 GROUPROTATION> Rotating group NH2 by     169.9509403775777     
 GROUPROTATION> Rotating group CH2CH31 by    -100.2125705040852     
 GROUPROTATION> Rotating group CH2CH32 by     82.96300086473802     
 GROUPROTATION> Rotating group O2CH2CH3 by    -47.37439341673523     
Qu       2817 E=      -58.5088936315 steps=  256 RMS= 0.37846E-04 Markov E=    -61.64900081     t=      391.8
 GROUPROTATION> Rotating group COO by    -132.5832220721371     
 GROUPROTATION> Rotating group CH2CH32 by     46.69297815888874     
 GROUPROTATION> Rotating group 2CH2CH3 by     53.30072810946666     
Qu       2818 E=      -60.5854693985 steps=  268 RMS= 0.97238E-04 Markov E=    -61.64900081     t=      392.0
 GROUPROTATION> Rotating group COO by     161.5673056402280     
 GROUPROTATION> Rotating group NH2 by     31.37319251068301     
 GROUPROTATION> Rotating group AMIDE by     141.4275651459020     
 GROUPROTATION> Rotating group CH2CH31 by    -51.14466939099712     
Qu       2819 E=      -64.2312206086 steps=  226 RMS= 0.52835E-04 Markov E=    -61.64900081     t=      392.1
 GROUPROTATION> Rotating group NH2 by    -50.68339840736987     
 GROUPROTATION> Rotating group 2CH2CH3 by    -66.45435871748343     
Qu       2820 E=      -64.2312206945 steps=  277 RMS= 0.64740E-04 Markov E=    -64.23122061     t=      392.2
 GROUPROTATION> Rotating group COO by    -168.6883251754374     
Qu       2821 E=      -64.2312207730 steps=  179 RMS= 0.93610E-04 Markov E=    -64.23122069     t=      392.3
 GROUPROTATION> Rotating group COO by     160.6064862755615     
 GROUPROTATION> Rotating group NH2 by     84.69418656447280     
 GROUPROTATION> Rotating group AMIDE by    -138.5858240086593     
 GROUPROTATION> Rotating group CH2CH31 by    -58.95906082011231     
 GROUPROTATION> Rotating group CH2CH32 by     121.7388345592940     
 GROUPROTATION> Rotating group O2CH2CH3 by    -105.8588996640103     
Qu       2822 E=      -57.8084642740 steps=  229 RMS= 0.65958E-04 Markov E=    -64.23122077     t=      392.5
 GROUPROTATION> Rotating group NH2 by    -83.65500993460850     
 GROUPROTATION> Rotating group CH2CH31 by    -164.2328078462945     
 GROUPROTATION> Rotating group CH2CH32 by     48.74561324678719     
Qu       2823 E=      -62.4392340597 steps=  289 RMS= 0.62237E-04 Markov E=    -64.23122077     t=      392.6
 GROUPROTATION> Rotating group COO by    -102.0620230239267     
 GROUPROTATION> Rotating group NH2 by     164.9448915098575     
 GROUPROTATION> Rotating group AMIDE by    -144.1468388525408     
 GROUPROTATION> Rotating group CH2CH31 by    -80.44471441435222     
Qu       2824 E=      -60.7794911122 steps=  247 RMS= 0.37174E-04 Markov E=    -62.43923406     t=      392.8
 GROUPROTATION> Rotating group COO by     7.413386290662701     
 GROUPROTATION> Rotating group NH2 by    -153.3100620502930     
 GROUPROTATION> Rotating group AMIDE by    -44.58695909067718     
Qu       2825 E=      -63.1044423240 steps=  227 RMS= 0.54319E-04 Markov E=    -62.43923406     t=      392.9
 GROUPROTATION> Rotating group COO by    -63.32915455447715     
 GROUPROTATION> Rotating group AMIDE by    -109.6817068369066     
Qu       2826 E=      -60.7889975757 steps=  251 RMS= 0.58941E-04 Markov E=    -63.10444232     t=      393.0
 GROUPROTATION> Rotating group COO by     2.189216575321629     
 GROUPROTATION> Rotating group AMIDE by     79.70605571002999     
 GROUPROTATION> Rotating group CH2CH32 by     99.00462781845934     
Qu       2827 E=      -61.9911844028 steps=  240 RMS= 0.92541E-04 Markov E=    -63.10444232     t=      393.2
 GROUPROTATION> Rotating group NH2 by     75.17495644197437     
 GROUPROTATION> Rotating group AMIDE by    -30.95822750325241     
 GROUPROTATION> Rotating group CH2CH31 by     137.4323565911191     
Qu       2828 E=      -62.0126172481 steps=  250 RMS= 0.69117E-04 Markov E=    -61.99118440     t=      393.3
 GROUPROTATION> Rotating group NH2 by     161.6710111452605     
 GROUPROTATION> Rotating group CH2CH31 by    -98.47785148874497     
 GROUPROTATION> Rotating group O2CH2CH3 by    -69.24755590524809     
Qu       2829 E=      -60.9183789042 steps=  276 RMS= 0.99312E-04 Markov E=    -62.01261725     t=      393.5
 GROUPROTATION> Rotating group AMIDE by     88.07688410066758     
 GROUPROTATION> Rotating group CH2CH32 by     157.8445336278949     
 GROUPROTATION> Rotating group O2CH2CH3 by    -19.31271811306267     
Qu       2830 E=      -59.9513128640 steps=  256 RMS= 0.97819E-04 Markov E=    -62.01261725     t=      393.6
 GROUPROTATION> Rotating group AMIDE by    -86.02812510865962     
 GROUPROTATION> Rotating group CH2CH32 by     49.73834224026767     
 GROUPROTATION> Rotating group 2CH2CH3 by     88.15369442352380     
Qu       2831 E=      -60.7456291757 steps=  306 RMS= 0.56589E-04 Markov E=    -62.01261725     t=      393.8
 GROUPROTATION> Rotating group NH2 by    -49.99264691886744     
 GROUPROTATION> Rotating group CH2CH31 by     151.2874534399214     
Qu       2832 E=      -59.9298593857 steps=  226 RMS= 0.49019E-04 Markov E=    -62.01261725     t=      393.9
 GROUPROTATION> Rotating group NH2 by    -102.5176502725214     
 GROUPROTATION> Rotating group CH2CH31 by     75.91498129875359     
Qu       2833 E=      -60.3542071562 steps=  220 RMS= 0.80563E-04 Markov E=    -62.01261725     t=      394.0
 GROUPROTATION> Rotating group AMIDE by     144.7071951815569     
 GROUPROTATION> Rotating group CH2CH31 by    -90.75884358713552     
 GROUPROTATION> Rotating group CH2CH32 by     146.2634341779190     
Qu       2834 E=      -58.6062562500 steps=  229 RMS= 0.86149E-04 Markov E=    -60.35420716     t=      394.2
 GROUPROTATION> Rotating group COO by    -138.5047182373833     
Qu       2835 E=      -60.3542070831 steps=  199 RMS= 0.94953E-04 Markov E=    -60.35420716     t=      394.3
 GROUPROTATION> Rotating group CH2CH31 by    -98.31071526218811     
 GROUPROTATION> Rotating group CH2CH32 by    -61.84323721838240     
Qu       2836 E=      -63.7701915011 steps=  225 RMS= 0.41542E-04 Markov E=    -60.35420708     t=      394.4
 GROUPROTATION> Rotating group CH2CH31 by     7.125409814125270     
 GROUPROTATION> Rotating group O2CH2CH3 by     17.15218494755756     
Qu       2837 E=      -63.7701915011 steps=  214 RMS= 0.33902E-04 Markov E=    -63.77019150     t=      394.5
 GROUPROTATION> Rotating group COO by     169.4114950787349     
 GROUPROTATION> Rotating group NH2 by     154.5677184749421     
 GROUPROTATION> Rotating group AMIDE by     141.3690411198688     
 GROUPROTATION> Rotating group CH2CH31 by     84.95392815661695     
 GROUPROTATION> Rotating group CH2CH32 by     146.3070248202073     
Qu       2838 E=      -57.0240662575 steps=  248 RMS= 0.97091E-04 Markov E=    -63.77019150     t=      394.6
 GROUPROTATION> Rotating group NH2 by     21.08531264737783     
 GROUPROTATION> Rotating group AMIDE by     145.6869334701789     
 GROUPROTATION> Rotating group CH2CH31 by     51.93890223109021     
Qu       2839 E=      -61.7474176846 steps=  230 RMS= 0.55516E-04 Markov E=    -63.77019150     t=      394.8
 GROUPROTATION> Rotating group AMIDE by     131.2344041276792     
 GROUPROTATION> Rotating group CH2CH32 by     142.8766149783259     
 GROUPROTATION> Rotating group 2CH2CH3 by     154.2516673022085     
 GROUPROTATION> Rotating group O2CH2CH3 by    -32.38145167905644     
Qu       2840 E=      -59.5022191175 steps=  305 RMS= 0.59211E-04 Markov E=    -61.74741768     t=      394.9
 GROUPROTATION> Rotating group COO by     36.21812557551944     
 GROUPROTATION> Rotating group NH2 by    -171.2028387396365     
 GROUPROTATION> Rotating group CH2CH32 by    -153.6531461245159     
 GROUPROTATION> Rotating group 2CH2CH3 by     77.32478781037194     
Qu       2841 E=      -57.0976017797 steps=  279 RMS= 0.68764E-04 Markov E=    -61.74741768     t=      395.1
 GROUPROTATION> Rotating group NH2 by     141.4716881730539     
 GROUPROTATION> Rotating group O2CH2CH3 by     113.7939627309855     
Qu       2842 E=      -55.8938471476 steps=  242 RMS= 0.99131E-04 Markov E=    -57.09760178     t=      395.2
 GROUPROTATION> Rotating group NH2 by     81.94099072479449     
 GROUPROTATION> Rotating group CH2CH31 by     27.66450956055712     
 GROUPROTATION> Rotating group CH2CH32 by    -36.27952322544877     
 GROUPROTATION> Rotating group O2CH2CH3 by     47.96224505487005     
Qu       2843 E=      -54.5282989373 steps=  253 RMS= 0.55415E-04 Markov E=    -55.89384715     t=      395.4
 GROUPROTATION> Rotating group CH2CH31 by    -23.71511132487664     
Qu       2844 E=      -55.8938470790 steps=  212 RMS= 0.79057E-04 Markov E=    -55.89384715     t=      395.5
 GROUPROTATION> Rotating group COO by    -88.17148547745836     
 GROUPROTATION> Rotating group NH2 by     165.0922246271337     
Qu       2845 E=      -54.5282988638 steps=  234 RMS= 0.68485E-04 Markov E=    -55.89384708     t=      395.6
 GROUPROTATION> Rotating group COO by     141.1667025920746     
 GROUPROTATION> Rotating group CH2CH31 by    -28.89104354087984     
Qu       2846 E=      -55.8938480228 steps=  211 RMS= 0.95520E-04 Markov E=    -55.89384708     t=      395.7
 GROUPROTATION> Rotating group COO by    -124.0845221800735     
 GROUPROTATION> Rotating group CH2CH32 by     76.87995556790973     
Qu       2847 E=      -58.0076189349 steps=  221 RMS= 0.40311E-04 Markov E=    -55.89384802     t=      395.9
 GROUPROTATION> Rotating group NH2 by     158.7100897017598     
 GROUPROTATION> Rotating group 2CH2CH3 by    -57.48089723331024     
 GROUPROTATION> Rotating group O2CH2CH3 by    -1.986590733659170     
Qu       2848 E=      -56.6396790784 steps=  305 RMS= 0.62345E-04 Markov E=    -58.00761893     t=      396.0
 GROUPROTATION> Rotating group NH2 by     28.52411752022920     
 GROUPROTATION> Rotating group CH2CH31 by    -162.9858515746141     
 GROUPROTATION> Rotating group CH2CH32 by    -26.62644608026630     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.77086708203918     
Qu       2849 E=      -57.4303743904 steps=  259 RMS= 0.64560E-04 Markov E=    -58.00761893     t=      396.2
 GROUPROTATION> Rotating group COO by    -5.935266170527411     
 GROUPROTATION> Rotating group NH2 by    -149.9025961674186     
 GROUPROTATION> Rotating group CH2CH31 by     89.75827536505349     
 GROUPROTATION> Rotating group CH2CH32 by     76.86790272973998     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.38728849081326     
Qu       2850 E=      -54.3078715124 steps=  220 RMS= 0.85269E-04 Markov E=    -57.43037439     t=      396.3
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group AMIDE by    -89.87350033109384     
 GROUPROTATION> Rotating group CH2CH32 by     106.3555535982587     
Qu       2851 E=      -54.7501323931 steps=  250 RMS= 0.66667E-04 Markov E=    -54.30787151     t=      396.5
 GROUPROTATION> Rotating group COO by     100.1317561172883     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.59757431504957     
Qu       2852 E=      -48.3329143857 steps=  243 RMS= 0.66092E-04 Markov E=    -54.75013239     t=      396.6
Qu       2853 E=      -54.7501323931 steps=    0 RMS= 0.66667E-04 Markov E=    -54.75013239     t=      396.6
 GROUPROTATION> Rotating group COO by    -82.51233132057396     
 GROUPROTATION> Rotating group CH2CH32 by    -162.4389954217963     
Qu       2854 E=      -54.3078715998 steps=  215 RMS= 0.39076E-04 Markov E=    -54.75013239     t=      396.7
 GROUPROTATION> Rotating group COO by    -21.13485401466641     
 GROUPROTATION> Rotating group CH2CH32 by     156.4730332030165     
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.67753416891695     
Qu       2855 E=      -56.2132978149 steps=  296 RMS= 0.97485E-04 Markov E=    -54.30787160     t=      396.9
 GROUPROTATION> Rotating group NH2 by     95.02320853315616     
 GROUPROTATION> Rotating group AMIDE by     120.4921950983592     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.63880916042157     
Qu       2856 E=      -53.5478864966 steps=  267 RMS= 0.72087E-04 Markov E=    -56.21329781     t=      397.0
 GROUPROTATION> Rotating group COO by    -134.3634593114800     
 GROUPROTATION> Rotating group NH2 by     5.113827198615688     
 GROUPROTATION> Rotating group CH2CH32 by     50.58748240473862     
 GROUPROTATION> Rotating group 2CH2CH3 by    0.2675097010913241     
Qu       2857 E=      -56.2132982885 steps=  221 RMS= 0.77129E-04 Markov E=    -56.21329781     t=      397.2
 GROUPROTATION> Rotating group COO by     168.4734312360520     
 GROUPROTATION> Rotating group NH2 by     88.48792274554046     
 GROUPROTATION> Rotating group AMIDE by     78.94672162513058     
 GROUPROTATION> Rotating group CH2CH31 by    -32.36206152938664     
 GROUPROTATION> Rotating group CH2CH32 by     74.58955960624282     
 GROUPROTATION> Rotating group O2CH2CH3 by     77.63130397149851     
Qu       2858 E=      -57.4303743913 steps=  254 RMS= 0.45089E-04 Markov E=    -56.21329829     t=      397.3
 GROUPROTATION> Rotating group NH2 by     73.73725014971495     
 GROUPROTATION> Rotating group AMIDE by    -157.2243520596347     
 GROUPROTATION> Rotating group CH2CH31 by     96.00178904663530     
Qu       2859 E=      -56.1920494063 steps=  305 RMS= 0.65146E-04 Markov E=    -57.43037439     t=      397.5
 GROUPROTATION> Rotating group COO by    -130.7536239250600     
Qu       2860 E=      -57.4303746685 steps=  215 RMS= 0.88944E-04 Markov E=    -57.43037439     t=      397.6
 GROUPROTATION> Rotating group COO by    -54.42683534893551     
 GROUPROTATION> Rotating group O2CH2CH3 by    -15.11984112160563     
Qu       2861 E=      -57.4303750436 steps=  227 RMS= 0.49413E-04 Markov E=    -57.43037467     t=      397.7
 GROUPROTATION> Rotating group NH2 by    -55.37735182409917     
 GROUPROTATION> Rotating group 2CH2CH3 by    -12.90019670084653     
Qu       2862 E=      -57.4303750441 steps=  227 RMS= 0.14468E-04 Markov E=    -57.43037504     t=      397.9
 GROUPROTATION> Rotating group COO by     102.9832231887895     
 GROUPROTATION> Rotating group NH2 by    -11.33728097111119     
Qu       2863 E=      -57.4303743919 steps=  231 RMS= 0.73986E-05 Markov E=    -57.43037504     t=      398.0
 GROUPROTATION> Rotating group COO by    -59.89580416651287     
 GROUPROTATION> Rotating group NH2 by     80.94340361908716     
 GROUPROTATION> Rotating group O2CH2CH3 by     108.7486846307337     
Qu       2864 E=      -59.6668952340 steps=  243 RMS= 0.36626E-04 Markov E=    -57.43037439     t=      398.1
 GROUPROTATION> Rotating group COO by     167.0144998269145     
 GROUPROTATION> Rotating group NH2 by     174.4209647426424     
 GROUPROTATION> Rotating group CH2CH31 by     3.002524813196263     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.8249581077647     
 GROUPROTATION> Rotating group O2CH2CH3 by    -167.6633573163359     
Qu       2865 E=      -52.4661264645 steps=  223 RMS= 0.74872E-04 Markov E=    -59.66689523     t=      398.2
 GROUPROTATION> Rotating group COO by    -161.3430665484765     
 GROUPROTATION> Rotating group NH2 by     166.2458663329000     
 GROUPROTATION> Rotating group CH2CH32 by    -167.0786954465265     
Qu       2866 E=      -60.1273216021 steps=  225 RMS= 0.40130E-04 Markov E=    -59.66689523     t=      398.4
 GROUPROTATION> Rotating group COO by     50.69866398421681     
Qu       2867 E=      -60.1273215263 steps=  210 RMS= 0.52195E-04 Markov E=    -60.12732160     t=      398.5
 GROUPROTATION> Rotating group COO by    -24.76632847115549     
 GROUPROTATION> Rotating group CH2CH32 by    -160.2044898538725     
 GROUPROTATION> Rotating group O2CH2CH3 by    -36.28661230212939     
Qu       2868 E=      -58.1274028432 steps=  262 RMS= 0.78890E-04 Markov E=    -60.12732153     t=      398.6
 GROUPROTATION> Rotating group NH2 by     56.75660309098095     
 GROUPROTATION> Rotating group AMIDE by    -5.354010257502031     
 GROUPROTATION> Rotating group CH2CH32 by     121.6061539967434     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.6208140629367     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.1156416354422     
Qu       2869 E=      -52.4661264353 steps=  212 RMS= 0.74416E-04 Markov E=    -60.12732153     t=      398.7
 GROUPROTATION> Rotating group COO by     171.7852059450277     
 GROUPROTATION> Rotating group NH2 by    -143.7696822112392     
 GROUPROTATION> Rotating group AMIDE by    -29.29062913408709     
 GROUPROTATION> Rotating group CH2CH32 by     132.0690477587492     
Qu       2870 E=      -59.6668952341 steps=  222 RMS= 0.24985E-04 Markov E=    -60.12732153     t=      398.9
 GROUPROTATION> Rotating group COO by     101.0461389563050     
 GROUPROTATION> Rotating group AMIDE by     17.05542964179196     
 GROUPROTATION> Rotating group CH2CH31 by    -67.49357885232098     
 GROUPROTATION> Rotating group 2CH2CH3 by     129.7482456015024     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.24632371325041     
Qu       2871 E=      -57.1076362364 steps=  238 RMS= 0.65819E-04 Markov E=    -60.12732153     t=      399.0
 GROUPROTATION> Rotating group COO by    -87.52311922687494     
 GROUPROTATION> Rotating group NH2 by    -45.61256211631191     
Qu       2872 E=      -60.1273213423 steps=  227 RMS= 0.64193E-04 Markov E=    -60.12732153     t=      399.1
 GROUPROTATION> Rotating group COO by    -51.89536284293450     
 GROUPROTATION> Rotating group CH2CH31 by     94.48389535858435     
 GROUPROTATION> Rotating group 2CH2CH3 by    -132.0761971047340     
Qu       2873 E=      -55.5970986019 steps=  240 RMS= 0.34712E-04 Markov E=    -60.12732134     t=      399.3
 GROUPROTATION> Rotating group AMIDE by     59.89248830443676     
Qu       2874 E=      -60.1273215244 steps=  240 RMS= 0.70774E-04 Markov E=    -60.12732134     t=      399.4
 GROUPROTATION> Rotating group AMIDE by     77.98409665812559     
Qu       2875 E=      -60.1273216020 steps=  258 RMS= 0.32988E-04 Markov E=    -60.12732152     t=      399.5
 GROUPROTATION> Rotating group COO by     115.1836167036262     
 GROUPROTATION> Rotating group CH2CH32 by    -9.701367173724229     
Qu       2876 E=      -60.1273210342 steps=  224 RMS= 0.27905E-04 Markov E=    -60.12732160     t=      399.7
 GROUPROTATION> Rotating group COO by     58.65357854971054     
 GROUPROTATION> Rotating group NH2 by     127.1144182951981     
 GROUPROTATION> Rotating group CH2CH32 by     68.23205010469927     
 GROUPROTATION> Rotating group O2CH2CH3 by     70.97633004982690     
Qu       2877 E=      -59.2004705233 steps=  275 RMS= 0.80653E-04 Markov E=    -60.12732103     t=      399.8
 GROUPROTATION> Rotating group COO by     140.8983370856103     
 GROUPROTATION> Rotating group NH2 by     169.0084754946725     
 GROUPROTATION> Rotating group AMIDE by     108.4677875229939     
 GROUPROTATION> Rotating group CH2CH31 by    -164.7170253273262     
Qu       2878 E=      -61.7301842680 steps=  248 RMS= 0.60168E-04 Markov E=    -59.20047052     t=      400.0
 GROUPROTATION> Rotating group NH2 by    -67.96269947775922     
 GROUPROTATION> Rotating group AMIDE by     155.3749117960896     
Qu       2879 E=      -58.1222302658 steps=  230 RMS= 0.71251E-04 Markov E=    -61.73018427     t=      400.1
 GROUPROTATION> Rotating group COO by     110.8792688962114     
 GROUPROTATION> Rotating group NH2 by    -53.40293878456869     
 GROUPROTATION> Rotating group AMIDE by     62.83301849389770     
 GROUPROTATION> Rotating group CH2CH32 by     136.7493592471301     
 GROUPROTATION> Rotating group 2CH2CH3 by     15.28565141676530     
 GROUPROTATION> Rotating group O2CH2CH3 by     123.0081711365576     
Qu       2880 E=      -56.4450301153 steps=  325 RMS= 0.90066E-04 Markov E=    -61.73018427     t=      400.3
 GROUPROTATION> Rotating group COO by     17.60790571278241     
 GROUPROTATION> Rotating group NH2 by    0.2284691399866734     
 GROUPROTATION> Rotating group CH2CH31 by    -53.64618905851056     
Qu       2881 E=      -61.7301842685 steps=  239 RMS= 0.35794E-04 Markov E=    -61.73018427     t=      400.4
 GROUPROTATION> Rotating group COO by    -29.78446386947237     
 GROUPROTATION> Rotating group CH2CH32 by    -119.6898127304835     
Qu       2882 E=      -59.7983378291 steps=  251 RMS= 0.47821E-04 Markov E=    -61.73018427     t=      400.5
 GROUPROTATION> Rotating group NH2 by    -53.95307474199041     
 GROUPROTATION> Rotating group AMIDE by    -28.72224730811190     
 GROUPROTATION> Rotating group O2CH2CH3 by     127.8154043367425     
Qu       2883 E=      -61.6336624629 steps=  276 RMS= 0.91145E-04 Markov E=    -61.73018427     t=      400.7
 GROUPROTATION> Rotating group COO by    -40.16569085891154     
 GROUPROTATION> Rotating group AMIDE by    -144.3673634053476     
 GROUPROTATION> Rotating group O2CH2CH3 by    -26.10416034751809     
Qu       2884 E=      -57.6065854330 steps=  266 RMS= 0.93470E-04 Markov E=    -61.63366246     t=      400.9
 GROUPROTATION> Rotating group COO by     108.8907154012835     
 GROUPROTATION> Rotating group NH2 by     37.48811087204981     
 GROUPROTATION> Rotating group CH2CH31 by     5.129681414825433     
 GROUPROTATION> Rotating group CH2CH32 by     137.2943128369790     
Qu       2885 E=      -60.1718090680 steps=  232 RMS= 0.46840E-04 Markov E=    -61.63366246     t=      401.0
 GROUPROTATION> Rotating group NH2 by    -53.36686963745098     
Qu       2886 E=      -60.1718087210 steps=  212 RMS= 0.87046E-04 Markov E=    -60.17180907     t=      401.1
 GROUPROTATION> Rotating group NH2 by    -20.91122498813794     
 GROUPROTATION> Rotating group CH2CH31 by    -130.1986662605979     
Qu       2887 E=      -58.6696416078 steps=  213 RMS= 0.72615E-04 Markov E=    -60.17180872     t=      401.2
 GROUPROTATION> Rotating group 2CH2CH3 by    -27.02233355604835     
Qu       2888 E=      -60.1718088610 steps=  203 RMS= 0.66278E-04 Markov E=    -60.17180872     t=      401.3
 GROUPROTATION> Rotating group COO by     119.0741993651112     
 GROUPROTATION> Rotating group NH2 by     2.832453984956516     
 GROUPROTATION> Rotating group CH2CH31 by     10.97861087238801     
 GROUPROTATION> Rotating group CH2CH32 by     121.1373967878738     
Qu       2889 E=      -58.0797462116 steps=  215 RMS= 0.61884E-04 Markov E=    -60.17180886     t=      401.5
 GROUPROTATION> Rotating group COO by     24.27124492237527     
 GROUPROTATION> Rotating group NH2 by    -48.26506118315681     
 GROUPROTATION> Rotating group AMIDE by    -112.8840999949743     
 GROUPROTATION> Rotating group CH2CH32 by    -30.67361359658185     
Qu       2890 E=      -55.9914345705 steps=  233 RMS= 0.54078E-04 Markov E=    -60.17180886     t=      401.6
 GROUPROTATION> Rotating group COO by    -52.37610969709469     
 GROUPROTATION> Rotating group NH2 by    -59.34827149718313     
Qu       2891 E=      -60.1718090665 steps=  235 RMS= 0.95833E-04 Markov E=    -60.17180886     t=      401.7
 GROUPROTATION> Rotating group COO by     82.30423539199276     
 GROUPROTATION> Rotating group NH2 by    -95.92913324185460     
 GROUPROTATION> Rotating group CH2CH31 by     25.10122165240972     
 GROUPROTATION> Rotating group CH2CH32 by    -19.09827363603728     
 GROUPROTATION> Rotating group 2CH2CH3 by     73.23496851384073     
 GROUPROTATION> Rotating group O2CH2CH3 by    -165.9910325506014     
Qu       2892 E=      -60.7456284661 steps=  283 RMS= 0.41025E-04 Markov E=    -60.17180907     t=      401.9
 GROUPROTATION> Rotating group NH2 by     144.4219963653722     
 GROUPROTATION> Rotating group AMIDE by    -64.66540111283317     
 GROUPROTATION> Rotating group CH2CH32 by    -150.4072253141783     
 GROUPROTATION> Rotating group O2CH2CH3 by    -72.17343480990792     
Qu       2893 E=      -64.2312206949 steps=  301 RMS= 0.46587E-04 Markov E=    -60.74562847     t=      402.0
 GROUPROTATION> Rotating group COO by     51.56608325177021     
 GROUPROTATION> Rotating group 2CH2CH3 by    -143.2027186650101     
Qu       2894 E=      -59.0529250431 steps=  235 RMS= 0.83274E-04 Markov E=    -64.23122069     t=      402.2
 GROUPROTATION> Rotating group AMIDE by    -42.19078000151775     
 GROUPROTATION> Rotating group CH2CH31 by     125.3129560120010     
Qu       2895 E=      -63.4089877520 steps=  229 RMS= 0.87235E-04 Markov E=    -64.23122069     t=      402.3
 GROUPROTATION> Rotating group COO by     32.40385287449779     
 GROUPROTATION> Rotating group O2CH2CH3 by     108.5435741725086     
Qu       2896 E=      -61.7018477465 steps=  239 RMS= 0.73378E-04 Markov E=    -63.40898775     t=      402.4
 GROUPROTATION> Rotating group COO by     64.37019761060327     
 GROUPROTATION> Rotating group CH2CH31 by    -105.8287838093870     
 GROUPROTATION> Rotating group CH2CH32 by    -81.55661955919739     
Qu       2897 E=      -61.0995695473 steps=  236 RMS= 0.79329E-04 Markov E=    -63.40898775     t=      402.6
 GROUPROTATION> Rotating group COO by    -72.59204384605928     
 GROUPROTATION> Rotating group NH2 by     62.83268030494793     
 GROUPROTATION> Rotating group AMIDE by    -168.6327922245771     
 GROUPROTATION> Rotating group CH2CH32 by     122.0728090241166     
 GROUPROTATION> Rotating group 2CH2CH3 by     70.96032520692499     
 GROUPROTATION> Rotating group O2CH2CH3 by    -91.68061527145584     
Qu       2898 E=      -54.2973468168 steps=  218 RMS= 0.75424E-04 Markov E=    -63.40898775     t=      402.7
 GROUPROTATION> Rotating group CH2CH32 by    -13.62140729325571     
 GROUPROTATION> Rotating group O2CH2CH3 by     6.800407748764936     
Qu       2899 E=      -63.4089882881 steps=  209 RMS= 0.68018E-04 Markov E=    -63.40898775     t=      402.8
 GROUPROTATION> Rotating group COO by     163.6636889919738     
 GROUPROTATION> Rotating group NH2 by    -110.4737123211736     
 GROUPROTATION> Rotating group AMIDE by     8.260364604972050     
 GROUPROTATION> Rotating group CH2CH32 by     67.55893958542543     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.85397891534703     
Qu       2900 E=      -59.6733798507 steps=  286 RMS= 0.61854E-04 Markov E=    -63.40898829     t=      403.0
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -41.23914238774262     
 GROUPROTATION> Rotating group CH2CH31 by     110.8809771050445     
 GROUPROTATION> Rotating group CH2CH32 by    -119.2120281904171     
Qu       2901 E=      -62.4392337780 steps=  220 RMS= 0.89350E-04 Markov E=    -59.67337985     t=      403.1
 GROUPROTATION> Rotating group COO by    -145.0811141174964     
 GROUPROTATION> Rotating group AMIDE by    -145.6946915217215     
 GROUPROTATION> Rotating group O2CH2CH3 by    -12.51416998205224     
Qu       2902 E=      -59.5677892365 steps=  220 RMS= 0.87797E-04 Markov E=    -62.43923378     t=      403.2
 GROUPROTATION> Rotating group COO by     16.10381518824053     
 GROUPROTATION> Rotating group NH2 by    -84.06261628653425     
 GROUPROTATION> Rotating group AMIDE by    -106.6866517309814     
 GROUPROTATION> Rotating group CH2CH31 by     123.3277417018928     
 GROUPROTATION> Rotating group CH2CH32 by    -44.77496392651992     
 GROUPROTATION> Rotating group O2CH2CH3 by     21.39189481674763     
Qu       2903 E=      -63.7701918481 steps=  294 RMS= 0.46677E-04 Markov E=    -62.43923378     t=      403.4
 GROUPROTATION> Rotating group NH2 by     104.7789832998444     
 GROUPROTATION> Rotating group CH2CH31 by    -16.37210020613195     
 GROUPROTATION> Rotating group CH2CH32 by     119.2872116492537     
Qu       2904 E=      -62.0126172489 steps=  222 RMS= 0.17550E-04 Markov E=    -63.77019185     t=      403.5
 GROUPROTATION> Rotating group COO by     159.6886618981408     
 GROUPROTATION> Rotating group CH2CH32 by    -173.4593736376650     
Qu       2905 E=      -60.5567180504 steps=  240 RMS= 0.90245E-04 Markov E=    -63.77019185     t=      403.7
 GROUPROTATION> Rotating group COO by     38.44620405214429     
Qu       2906 E=      -63.7701912260 steps=  194 RMS= 0.96333E-04 Markov E=    -63.77019185     t=      403.8
 GROUPROTATION> Rotating group NH2 by    -167.4818669940690     
 GROUPROTATION> Rotating group CH2CH31 by    -143.9393023978720     
Qu       2907 E=      -63.4083072052 steps=  237 RMS= 0.65647E-04 Markov E=    -63.77019123     t=      403.9
 GROUPROTATION> Rotating group NH2 by    -117.6940235093700     
 GROUPROTATION> Rotating group CH2CH31 by     115.6890347771704     
 GROUPROTATION> Rotating group CH2CH32 by     169.0307886286607     
Qu       2908 E=      -62.7610914329 steps=  274 RMS= 0.63989E-04 Markov E=    -63.77019123     t=      404.1
 GROUPROTATION> Rotating group NH2 by     175.4059524446294     
 GROUPROTATION> Rotating group CH2CH31 by     176.1913187539324     
 GROUPROTATION> Rotating group CH2CH32 by     37.18661139827214     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.7294446989124     
Qu       2909 E=      -58.8492082362 steps=  287 RMS= 0.75541E-04 Markov E=    -62.76109143     t=      404.2
 GROUPROTATION> Rotating group COO by    -4.583381061608076     
 GROUPROTATION> Rotating group NH2 by     81.57649001574610     
 GROUPROTATION> Rotating group AMIDE by    -37.34713160162526     
Qu       2910 E=      -62.3814038068 steps=  246 RMS= 0.72148E-04 Markov E=    -62.76109143     t=      404.4
 GROUPROTATION> Rotating group O2CH2CH3 by    -71.03454376995030     
Qu       2911 E=      -62.3814038722 steps=  279 RMS= 0.79395E-04 Markov E=    -62.38140381     t=      404.5
 GROUPROTATION> Rotating group NH2 by     10.49383712404184     
 GROUPROTATION> Rotating group 2CH2CH3 by     14.89231300785520     
Qu       2912 E=      -62.3814038720 steps=  220 RMS= 0.72627E-04 Markov E=    -62.38140387     t=      404.6
 GROUPROTATION> Rotating group NH2 by    -177.7429184188200     
 GROUPROTATION> Rotating group AMIDE by    -89.57892845109596     
 GROUPROTATION> Rotating group CH2CH31 by     1.290220066350161     
Qu       2913 E=      -62.7610914334 steps=  247 RMS= 0.23658E-04 Markov E=    -62.38140387     t=      404.8
 GROUPROTATION> Rotating group CH2CH32 by    -77.32045039404724     
Qu       2914 E=      -60.9836715896 steps=  239 RMS= 0.50712E-04 Markov E=    -62.76109143     t=      404.9
 GROUPROTATION> Rotating group COO by    -161.7405946840070     
 GROUPROTATION> Rotating group CH2CH31 by     146.1264330604430     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.5193709360738     
Qu       2915 E=      -63.2946140912 steps=  329 RMS= 0.93765E-04 Markov E=    -62.76109143     t=      405.1
 GROUPROTATION> Rotating group COO by    -151.7902091647541     
 GROUPROTATION> Rotating group NH2 by    -55.84671953441436     
 GROUPROTATION> Rotating group AMIDE by    -172.2945578595572     
Qu       2916 E=      -60.5236312520 steps=  217 RMS= 0.91574E-04 Markov E=    -63.29461409     t=      405.2
 GROUPROTATION> Rotating group O2CH2CH3 by    -132.9344169749115     
Qu       2917 E=      -60.4423950053 steps=  236 RMS= 0.37434E-04 Markov E=    -63.29461409     t=      405.4
 GROUPROTATION> Rotating group AMIDE by     166.8007501057336     
 GROUPROTATION> Rotating group CH2CH32 by    -77.13387563439098     
Qu       2918 E=      -60.0479971127 steps=  235 RMS= 0.75970E-04 Markov E=    -63.29461409     t=      405.5
 GROUPROTATION> Rotating group COO by     46.30181858453165     
 GROUPROTATION> Rotating group NH2 by     7.846002449645929     
 GROUPROTATION> Rotating group CH2CH31 by    -151.2394156892198     
Qu       2919 E=      -61.9845347373 steps=  232 RMS= 0.54616E-04 Markov E=    -63.29461409     t=      405.6
 GROUPROTATION> Rotating group NH2 by    -136.3092189102613     
 GROUPROTATION> Rotating group CH2CH31 by    -79.98532764497197     
 GROUPROTATION> Rotating group CH2CH32 by    -148.5656833259765     
Qu       2920 E=      -59.1853354362 steps=  218 RMS= 0.40231E-04 Markov E=    -63.29461409     t=      405.7
 GROUPROTATION> Rotating group NH2 by    -10.28549424870472     
 GROUPROTATION> Rotating group CH2CH31 by    -156.9511249516996     
 GROUPROTATION> Rotating group CH2CH32 by    -106.4289894856746     
Qu       2921 E=      -60.1659251262 steps=  253 RMS= 0.55272E-04 Markov E=    -63.29461409     t=      405.9
 GROUPROTATION> Rotating group NH2 by    -103.1764830617475     
 GROUPROTATION> Rotating group CH2CH31 by    -75.66878448710784     
Qu       2922 E=      -60.9863338606 steps=  215 RMS= 0.78149E-04 Markov E=    -63.29461409     t=      406.0
 GROUPROTATION> Rotating group COO by    -173.3786224501020     
 GROUPROTATION> Rotating group NH2 by     14.18884187248155     
 GROUPROTATION> Rotating group CH2CH32 by    -47.83157125601386     
Qu       2923 E=      -63.2946147260 steps=  222 RMS= 0.42201E-04 Markov E=    -63.29461409     t=      406.1
 GROUPROTATION> Rotating group COO by    -54.53242091172325     
 GROUPROTATION> Rotating group CH2CH31 by    -49.62276106937131     
 GROUPROTATION> Rotating group O2CH2CH3 by     33.52081645364550     
Qu       2924 E=      -63.2946147240 steps=  237 RMS= 0.60303E-04 Markov E=    -63.29461473     t=      406.3
 GROUPROTATION> Rotating group NH2 by    -107.4937121751360     
Qu       2925 E=      -62.1528780266 steps=  205 RMS= 0.82021E-04 Markov E=    -63.29461472     t=      406.4
 GROUPROTATION> Rotating group 2CH2CH3 by    -116.1002795375174     
Qu       2926 E=      -62.6408162883 steps=  265 RMS= 0.49203E-04 Markov E=    -63.29461472     t=      406.5
 GROUPROTATION> Rotating group NH2 by    -169.0907275045366     
 GROUPROTATION> Rotating group CH2CH32 by    -71.72807517177013     
 GROUPROTATION> Rotating group O2CH2CH3 by    -137.5442358873152     
Qu       2927 E=      -58.7285777230 steps=  219 RMS= 0.75507E-04 Markov E=    -63.29461472     t=      406.6
 GROUPROTATION> Rotating group COO by    -2.902063417101477     
 GROUPROTATION> Rotating group NH2 by    -114.9161751141489     
 GROUPROTATION> Rotating group O2CH2CH3 by    -156.0716176595957     
Qu       2928 E=      -59.1122334560 steps=  222 RMS= 0.86401E-04 Markov E=    -63.29461472     t=      406.8
 GROUPROTATION> Rotating group AMIDE by     177.4350268082318     
 GROUPROTATION> Rotating group CH2CH31 by     107.8109039628356     
 GROUPROTATION> Rotating group CH2CH32 by    -108.0217997973151     
Qu       2929 E=      -59.0958303887 steps=  221 RMS= 0.56137E-04 Markov E=    -63.29461472     t=      406.9
 GROUPROTATION> Rotating group NH2 by    -176.9824934951835     
Qu       2930 E=      -62.1528779745 steps=  212 RMS= 0.55855E-04 Markov E=    -63.29461472     t=      407.0
 GROUPROTATION> Rotating group NH2 by    0.9831683917569034     
 GROUPROTATION> Rotating group CH2CH31 by     166.9152750501110     
Qu       2931 E=      -58.7299280606 steps=  234 RMS= 0.54503E-04 Markov E=    -62.15287797     t=      407.1
 GROUPROTATION> Rotating group NH2 by     88.01353201476337     
 GROUPROTATION> Rotating group AMIDE by    -74.07189936551771     
 GROUPROTATION> Rotating group CH2CH31 by     11.41994626491074     
 GROUPROTATION> Rotating group CH2CH32 by    -16.05384547315730     
 GROUPROTATION> Rotating group 2CH2CH3 by    -100.2060365368567     
Qu       2932 E=      -62.6408162885 steps=  290 RMS= 0.41277E-04 Markov E=    -62.15287797     t=      407.3
 GROUPROTATION> Rotating group AMIDE by     113.8590203803096     
 GROUPROTATION> Rotating group 2CH2CH3 by    -3.619488359018792     
Qu       2933 E=      -62.6408162889 steps=  257 RMS= 0.27267E-04 Markov E=    -62.64081629     t=      407.4
 GROUPROTATION> Rotating group COO by     85.21957840314739     
 GROUPROTATION> Rotating group NH2 by    -18.15846730552167     
 GROUPROTATION> Rotating group AMIDE by     4.994460676105605     
 GROUPROTATION> Rotating group CH2CH32 by     3.379502408647639     
Qu       2934 E=      -62.6408161655 steps=  236 RMS= 0.64965E-04 Markov E=    -62.64081629     t=      407.6
 GROUPROTATION> Rotating group COO by    -129.5644764456027     
 GROUPROTATION> Rotating group NH2 by    -106.8009424899767     
 GROUPROTATION> Rotating group 2CH2CH3 by     1.910264570319935     
 GROUPROTATION> Rotating group O2CH2CH3 by     179.3385807337838     
Qu       2935 E=      -57.9892500439 steps=  261 RMS= 0.73386E-04 Markov E=    -62.64081617     t=      407.7
 GROUPROTATION> Rotating group COO by     19.82042290983758     
 GROUPROTATION> Rotating group NH2 by    -102.4570271147030     
 GROUPROTATION> Rotating group AMIDE by     100.8265515240987     
Qu       2936 E=      -61.6564515963 steps=  258 RMS= 0.59914E-04 Markov E=    -62.64081617     t=      407.9
 GROUPROTATION> Rotating group COO by    -64.78489379218733     
 GROUPROTATION> Rotating group AMIDE by    -81.78071332072258     
 GROUPROTATION> Rotating group CH2CH32 by     136.8298032232343     
Qu       2937 E=      -62.4392340603 steps=  268 RMS= 0.35330E-04 Markov E=    -61.65645160     t=      408.0
 GROUPROTATION> Rotating group COO by     53.42448031716895     
 GROUPROTATION> Rotating group O2CH2CH3 by     126.2802068807251     
Qu       2938 E=      -61.1557301477 steps=  305 RMS= 0.59859E-04 Markov E=    -62.43923406     t=      408.2
 GROUPROTATION> Rotating group NH2 by    -173.8459731916340     
Qu       2939 E=      -61.5750240161 steps=  223 RMS= 0.32679E-04 Markov E=    -61.15573015     t=      408.3
 GROUPROTATION> Rotating group AMIDE by    -142.6108800230107     
 GROUPROTATION> Rotating group CH2CH31 by     135.0942186217576     
 GROUPROTATION> Rotating group CH2CH32 by     146.7756278289623     
Qu       2940 E=      -59.2154245117 steps=  209 RMS= 0.77084E-04 Markov E=    -61.57502402     t=      408.4
 GROUPROTATION> Rotating group COO by     146.4522858417835     
 GROUPROTATION> Rotating group NH2 by     50.89513464301147     
 GROUPROTATION> Rotating group CH2CH31 by     171.3282913874816     
 GROUPROTATION> Rotating group 2CH2CH3 by     163.0627498900426     
 GROUPROTATION> Rotating group O2CH2CH3 by    -140.2101617545217     
Qu       2941 E=      -48.7739032527 steps=  226 RMS= 0.78712E-04 Markov E=    -59.21542451     t=      408.5
 GROUPROTATION> Rotating group COO by     97.85104607461560     
 GROUPROTATION> Rotating group 2CH2CH3 by    -36.56558205692112     
Qu       2942 E=      -59.2154240472 steps=  244 RMS= 0.55222E-04 Markov E=    -59.21542451     t=      408.7
 GROUPROTATION> Rotating group COO by    -136.8732049769323     
 GROUPROTATION> Rotating group NH2 by   -0.2304297274138811     
 GROUPROTATION> Rotating group CH2CH32 by    -26.50287415240566     
Qu       2943 E=      -59.2154245987 steps=  226 RMS= 0.30220E-04 Markov E=    -59.21542405     t=      408.8
 GROUPROTATION> Rotating group AMIDE by    -133.8682026503187     
 GROUPROTATION> Rotating group CH2CH31 by     163.7255388900508     
 GROUPROTATION> Rotating group 2CH2CH3 by    -149.9518351141104     
Qu       2944 E=      -60.6082145148 steps=  261 RMS= 0.78063E-04 Markov E=    -59.21542460     t=      409.0
 GROUPROTATION> Rotating group COO by    -31.25390771897921     
 GROUPROTATION> Rotating group NH2 by    -153.3910491917440     
 GROUPROTATION> Rotating group AMIDE by    -57.72879294885179     
Qu       2945 E=      -60.9836715777 steps=  227 RMS= 0.28315E-04 Markov E=    -60.60821451     t=      409.1
 GROUPROTATION> Rotating group COO by    -69.86817895024055     
 GROUPROTATION> Rotating group NH2 by    -52.03764281575628     
 GROUPROTATION> Rotating group 2CH2CH3 by     129.7369472746589     
 GROUPROTATION> Rotating group O2CH2CH3 by     178.1115027396224     
Qu       2946 E=      -59.2834363264 steps=  314 RMS= 0.48898E-04 Markov E=    -60.98367158     t=      409.3
 GROUPROTATION> Rotating group NH2 by    -76.57510655592607     
 GROUPROTATION> Rotating group AMIDE by    -10.30332430440832     
Qu       2947 E=      -58.0551978535 steps=  227 RMS= 0.53622E-04 Markov E=    -59.28343633     t=      409.4
 GROUPROTATION> Rotating group COO by    -109.2100660286089     
 GROUPROTATION> Rotating group NH2 by    -157.3871951430060     
 GROUPROTATION> Rotating group CH2CH32 by    -61.33158163401089     
 GROUPROTATION> Rotating group O2CH2CH3 by    -173.2771566188501     
Qu       2948 E=      -61.2107968625 steps=  253 RMS= 0.26046E-04 Markov E=    -58.05519785     t=      409.5
 GROUPROTATION> Rotating group NH2 by     78.68029281617642     
 GROUPROTATION> Rotating group AMIDE by    -177.9460305019279     
 GROUPROTATION> Rotating group 2CH2CH3 by     26.95977484190243     
Qu       2949 E=      -58.0576302729 steps=  225 RMS= 0.65409E-04 Markov E=    -61.21079686     t=      409.7
 GROUPROTATION> Rotating group NH2 by    -88.76144472107136     
 GROUPROTATION> Rotating group CH2CH32 by     87.72430477847382     
 GROUPROTATION> Rotating group 2CH2CH3 by     68.54595486136012     
 GROUPROTATION> Rotating group O2CH2CH3 by    -165.3469976816542     
Qu       2950 E=      -56.0912202536 steps=  241 RMS= 0.82583E-04 Markov E=    -61.21079686     t=      409.8
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by     31.09472627579457     
 GROUPROTATION> Rotating group O2CH2CH3 by     106.2340145903891     
Qu       2951 E=      -60.7409317738 steps=  247 RMS= 0.66461E-04 Markov E=    -61.21079686     t=      409.9
 GROUPROTATION> Rotating group COO by    -85.86652270458947     
 GROUPROTATION> Rotating group NH2 by    -153.8220033766169     
 GROUPROTATION> Rotating group AMIDE by     171.0567612838611     
 GROUPROTATION> Rotating group CH2CH31 by    -177.8207562831858     
 GROUPROTATION> Rotating group CH2CH32 by    -14.77612690230213     
Qu       2952 E=      -57.6065845237 steps=  300 RMS= 0.66928E-04 Markov E=    -60.74093177     t=      410.1
 GROUPROTATION> Rotating group COO by    -84.21376528692940     
 GROUPROTATION> Rotating group NH2 by    -47.60238842837796     
 GROUPROTATION> Rotating group CH2CH31 by     30.62467571508763     
 GROUPROTATION> Rotating group 2CH2CH3 by     159.1563544547888     
Qu       2953 E=      -57.5585161268 steps=  254 RMS= 0.84139E-04 Markov E=    -60.74093177     t=      410.3
 GROUPROTATION> Rotating group COO by    -38.98838320542943     
Qu       2954 E=      -60.7409317324 steps=  210 RMS= 0.52010E-04 Markov E=    -60.74093177     t=      410.4
 GROUPROTATION> Rotating group COO by     170.9979400696774     
 GROUPROTATION> Rotating group NH2 by     119.9450783450286     
 GROUPROTATION> Rotating group CH2CH32 by     91.69559465314669     
Qu       2955 E=      -57.3138972136 steps=  188 RMS= 0.82509E-04 Markov E=    -60.74093173     t=      410.5
 GROUPROTATION> Rotating group CH2CH31 by     170.8404784811699     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.87323684812218     
Qu       2956 E=      -61.5750235147 steps=  300 RMS= 0.92148E-04 Markov E=    -60.74093173     t=      410.6
 GROUPROTATION> Rotating group NH2 by    -152.4978675059077     
 GROUPROTATION> Rotating group CH2CH31 by     78.61249180938340     
 GROUPROTATION> Rotating group CH2CH32 by    -47.85138728158749     
Qu       2957 E=      -61.7301836242 steps=  222 RMS= 0.20446E-04 Markov E=    -61.57502351     t=      410.8
 GROUPROTATION> Rotating group COO by    -43.98759752750134     
 GROUPROTATION> Rotating group NH2 by     79.71347329978128     
Qu       2958 E=      -61.2238425247 steps=  207 RMS= 0.80225E-04 Markov E=    -61.73018362     t=      410.9
 GROUPROTATION> Rotating group 2CH2CH3 by    -72.51957764505589     
Qu       2959 E=      -64.2312206933 steps=  254 RMS= 0.65626E-04 Markov E=    -61.73018362     t=      411.0
 GROUPROTATION> Rotating group COO by     125.2700482317617     
Qu       2960 E=      -64.2312210648 steps=  216 RMS= 0.64416E-04 Markov E=    -64.23122069     t=      411.1
 GROUPROTATION> Rotating group COO by    -151.2500131523134     
 GROUPROTATION> Rotating group NH2 by    -1.314754543300056     
 GROUPROTATION> Rotating group CH2CH31 by     104.9145338760352     
 GROUPROTATION> Rotating group CH2CH32 by    -150.8680274109576     
 GROUPROTATION> Rotating group O2CH2CH3 by     43.30971579654582     
Qu       2961 E=      -62.7610907850 steps=  238 RMS= 0.88818E-04 Markov E=    -64.23122106     t=      411.3
 GROUPROTATION> Rotating group COO by     52.75209747303511     
Qu       2962 E=      -64.2312211074 steps=  213 RMS= 0.36534E-04 Markov E=    -64.23122106     t=      411.4
 GROUPROTATION> Rotating group COO by     41.97332365497729     
 GROUPROTATION> Rotating group NH2 by    -125.8599496972929     
 GROUPROTATION> Rotating group AMIDE by     149.2793030994831     
 GROUPROTATION> Rotating group O2CH2CH3 by    -120.1495652270300     
Qu       2963 E=      -56.6396801257 steps=  248 RMS= 0.42845E-04 Markov E=    -64.23122111     t=      411.5
 GROUPROTATION> Rotating group COO by    -132.0408387808073     
Qu       2964 E=      -64.2312206671 steps=  216 RMS= 0.33255E-04 Markov E=    -64.23122111     t=      411.6
 GROUPROTATION> Rotating group AMIDE by     79.14514477917876     
 GROUPROTATION> Rotating group CH2CH31 by    -16.29577094851538     
 GROUPROTATION> Rotating group 2CH2CH3 by    -47.88186351020359     
Qu       2965 E=      -64.2312206949 steps=  284 RMS= 0.39283E-04 Markov E=    -64.23122067     t=      411.8
 GROUPROTATION> Rotating group COO by    -112.5565836722988     
 GROUPROTATION> Rotating group NH2 by    -14.57971976478306     
 GROUPROTATION> Rotating group CH2CH31 by     6.126756984634181     
Qu       2966 E=      -64.2312192618 steps=  202 RMS= 0.98323E-04 Markov E=    -64.23122069     t=      411.9
 GROUPROTATION> Rotating group COO by     66.55502591343873     
 GROUPROTATION> Rotating group NH2 by    -55.33812760637884     
 GROUPROTATION> Rotating group AMIDE by    -103.4385879155602     
 GROUPROTATION> Rotating group CH2CH32 by    -165.6104897270247     
 GROUPROTATION> Rotating group 2CH2CH3 by     59.05668063875575     
Qu       2967 E=      -57.8939642745 steps=  310 RMS= 0.51883E-04 Markov E=    -64.23121926     t=      412.1
 GROUPROTATION> Rotating group COO by     131.1181668328192     
 GROUPROTATION> Rotating group CH2CH32 by     7.293667539719717     
Qu       2968 E=      -64.2312206640 steps=  208 RMS= 0.39253E-04 Markov E=    -64.23121926     t=      412.2
 GROUPROTATION> Rotating group NH2 by     42.03763651443701     
 GROUPROTATION> Rotating group CH2CH32 by    -41.85325401189660     
 GROUPROTATION> Rotating group O2CH2CH3 by     75.10679880446413     
Qu       2969 E=      -64.2312206433 steps=  263 RMS= 0.87233E-04 Markov E=    -64.23122066     t=      412.4
 GROUPROTATION> Rotating group COO by    -41.78519561950647     
 GROUPROTATION> Rotating group CH2CH32 by     37.78818475674046     
 GROUPROTATION> Rotating group 2CH2CH3 by     18.44977956572469     
Qu       2970 E=      -64.2312206338 steps=  232 RMS= 0.76999E-04 Markov E=    -64.23122064     t=      412.5
 GROUPROTATION> Rotating group COO by     99.27546894716775     
 GROUPROTATION> Rotating group NH2 by     69.34476748942011     
 GROUPROTATION> Rotating group 2CH2CH3 by    -104.0438634186431     
 GROUPROTATION> Rotating group O2CH2CH3 by     110.4776238170031     
Qu       2971 E=      -64.2312211460 steps=  324 RMS= 0.39957E-04 Markov E=    -64.23122063     t=      412.7
 GROUPROTATION> Rotating group COO by     25.71485214277925     
 GROUPROTATION> Rotating group AMIDE by     68.31705272220644     
Qu       2972 E=      -64.2312210754 steps=  242 RMS= 0.87565E-04 Markov E=    -64.23122115     t=      412.8
 GROUPROTATION> Rotating group COO by     28.01402303943891     
 GROUPROTATION> Rotating group NH2 by     110.8531178363124     
 GROUPROTATION> Rotating group 2CH2CH3 by     71.92798666896715     
Qu       2973 E=      -63.7701918480 steps=  297 RMS= 0.45769E-04 Markov E=    -64.23122108     t=      413.0
 GROUPROTATION> Rotating group NH2 by     68.13961462584700     
Qu       2974 E=      -63.0699756695 steps=  241 RMS= 0.63354E-04 Markov E=    -63.77019185     t=      413.1
 GROUPROTATION> Rotating group NH2 by     141.1747708415246     
 GROUPROTATION> Rotating group AMIDE by    -20.68184816635318     
Qu       2975 E=      -64.2312211455 steps=  215 RMS= 0.15596E-04 Markov E=    -63.06997567     t=      413.2
 GROUPROTATION> Rotating group NH2 by     63.88565379702003     
 GROUPROTATION> Rotating group CH2CH31 by     16.05795258734460     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.1596652616547     
Qu       2976 E=      -61.3292775322 steps=  241 RMS= 0.39826E-04 Markov E=    -64.23122115     t=      413.4
 GROUPROTATION> Rotating group COO by    -83.83017213132860     
 GROUPROTATION> Rotating group NH2 by     154.2934636437066     
 GROUPROTATION> Rotating group CH2CH31 by     15.43972686566600     
 GROUPROTATION> Rotating group CH2CH32 by     137.9164684014887     
Qu       2977 E=      -62.7234703575 steps=  249 RMS= 0.57634E-04 Markov E=    -64.23122115     t=      413.5
 GROUPROTATION> Rotating group COO by    -63.53807753290458     
Qu       2978 E=      -64.2312210297 steps=  222 RMS= 0.95569E-04 Markov E=    -64.23122115     t=      413.6
 GROUPROTATION> Rotating group COO by    -8.880281051467639     
 GROUPROTATION> Rotating group NH2 by    -137.6755039969704     
 GROUPROTATION> Rotating group CH2CH31 by     4.555120263018129     
Qu       2979 E=      -63.0699757615 steps=  210 RMS= 0.69532E-04 Markov E=    -64.23122103     t=      413.8
 GROUPROTATION> Rotating group COO by     93.98090419966780     
 GROUPROTATION> Rotating group NH2 by     64.56567616722857     
 GROUPROTATION> Rotating group 2CH2CH3 by     108.0256241324232     
 GROUPROTATION> Rotating group O2CH2CH3 by     133.9516376911440     
Qu       2980 E=      -60.4373809399 steps=  290 RMS= 0.29771E-04 Markov E=    -63.06997576     t=      413.9
 GROUPROTATION> Rotating group COO by    -4.232867274165990     
 GROUPROTATION> Rotating group NH2 by     36.85981828365010     
 GROUPROTATION> Rotating group CH2CH31 by     143.8215807610864     
 GROUPROTATION> Rotating group CH2CH32 by     69.10230434111018     
 GROUPROTATION> Rotating group O2CH2CH3 by     18.64459963561404     
Qu       2981 E=      -59.7454820631 steps=  204 RMS= 0.95562E-04 Markov E=    -60.43738094     t=      414.0
 GROUPROTATION> Rotating group NH2 by     130.7866265565759     
 GROUPROTATION> Rotating group AMIDE by     95.05920421802438     
 GROUPROTATION> Rotating group CH2CH31 by    -36.59657680839938     
Qu       2982 E=      -59.3326384732 steps=  241 RMS= 0.83296E-04 Markov E=    -59.74548206     t=      414.2
 GROUPROTATION> Rotating group COO by    -164.7558315786733     
 GROUPROTATION> Rotating group NH2 by    -26.89717487784871     
 GROUPROTATION> Rotating group AMIDE by    -132.3624402823859     
 GROUPROTATION> Rotating group CH2CH31 by    -23.93056981596459     
 GROUPROTATION> Rotating group 2CH2CH3 by    -70.08725218555924     
 GROUPROTATION> Rotating group O2CH2CH3 by    -170.8200197095850     
Qu       2983 E=      -58.5040620194 steps=  282 RMS= 0.67106E-04 Markov E=    -59.33263847     t=      414.3
 GROUPROTATION> Rotating group COO by    -73.63872423258358     
 GROUPROTATION> Rotating group NH2 by     165.8006649262480     
 GROUPROTATION> Rotating group AMIDE by    -106.2405010432658     
Qu       2984 E=      -59.9298593851 steps=  258 RMS= 0.97387E-04 Markov E=    -58.50406202     t=      414.5
 GROUPROTATION> Rotating group COO by     3.825198438417656     
 GROUPROTATION> Rotating group NH2 by    -2.059052349729971     
 GROUPROTATION> Rotating group CH2CH31 by     175.7329983386815     
 GROUPROTATION> Rotating group CH2CH32 by    -118.9964774225197     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.9369201912989     
Qu       2985 E=      -60.6039566417 steps=  284 RMS= 0.48322E-04 Markov E=    -59.92985939     t=      414.6
 GROUPROTATION> Rotating group COO by    -60.85688589594296     
 GROUPROTATION> Rotating group AMIDE by    -51.57946221480645     
Qu       2986 E=      -60.6039566424 steps=  241 RMS= 0.18372E-04 Markov E=    -60.60395664     t=      414.8
 GROUPROTATION> Rotating group NH2 by     94.52817629564501     
 GROUPROTATION> Rotating group CH2CH31 by     71.87391651626379     
 GROUPROTATION> Rotating group CH2CH32 by    -163.8427292095059     
 GROUPROTATION> Rotating group 2CH2CH3 by    -56.14851403722859     
Qu       2987 E=      -61.9845353506 steps=  369 RMS= 0.60749E-04 Markov E=    -60.60395664     t=      415.0
 GROUPROTATION> Rotating group COO by    -138.0783794760969     
 GROUPROTATION> Rotating group NH2 by     168.8143464200425     
 GROUPROTATION> Rotating group 2CH2CH3 by    -138.9158409557756     
Qu       2988 E=      -62.3814035106 steps=  235 RMS= 0.40044E-04 Markov E=    -61.98453535     t=      415.1
 GROUPROTATION> Rotating group CH2CH32 by    -4.672716310592113     
Qu       2989 E=      -62.3814034974 steps=  204 RMS= 0.36126E-04 Markov E=    -62.38140351     t=      415.2
 GROUPROTATION> Rotating group COO by     21.71025006126056     
 GROUPROTATION> Rotating group NH2 by     103.2615359709446     
 GROUPROTATION> Rotating group AMIDE by    -45.19916269787404     
Qu       2990 E=      -61.6897089732 steps=  261 RMS= 0.53657E-04 Markov E=    -62.38140350     t=      415.4
 GROUPROTATION> Rotating group COO by     154.2404954087385     
 GROUPROTATION> Rotating group CH2CH32 by     103.6462496449109     
 GROUPROTATION> Rotating group O2CH2CH3 by     25.25882043515010     
Qu       2991 E=      -63.0028011973 steps=  233 RMS= 0.24093E-04 Markov E=    -62.38140350     t=      415.5
 GROUPROTATION> Rotating group COO by    -4.982796592634140     
 GROUPROTATION> Rotating group CH2CH31 by    -164.0770441896970     
Qu       2992 E=      -63.7701918480 steps=  226 RMS= 0.39862E-04 Markov E=    -63.00280120     t=      415.6
 GROUPROTATION> Rotating group COO by     176.8169043525600     
 GROUPROTATION> Rotating group NH2 by     40.43047425782360     
 GROUPROTATION> Rotating group CH2CH32 by    -56.40282778150900     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.7115509003509     
Qu       2993 E=      -60.0598091046 steps=  311 RMS= 0.74605E-04 Markov E=    -63.77019185     t=      415.8
 GROUPROTATION> Rotating group CH2CH31 by     126.1058752312857     
Qu       2994 E=      -63.0028002475 steps=  213 RMS= 0.88497E-04 Markov E=    -63.77019185     t=      415.9
 GROUPROTATION> Rotating group COO by     53.84914723616188     
 GROUPROTATION> Rotating group NH2 by     104.7890119744506     
 GROUPROTATION> Rotating group CH2CH31 by     172.9088112164305     
 GROUPROTATION> Rotating group CH2CH32 by     165.1698235594438     
Qu       2995 E=      -62.0126172483 steps=  255 RMS= 0.58404E-04 Markov E=    -63.00280025     t=      416.1
 GROUPROTATION> Rotating group COO by    -5.033825935572853     
 GROUPROTATION> Rotating group NH2 by    -140.3241815804969     
 GROUPROTATION> Rotating group CH2CH31 by    -109.6074640880139     
 GROUPROTATION> Rotating group CH2CH32 by     66.97643218386230     
Qu       2996 E=      -62.3247273989 steps=  232 RMS= 0.55390E-04 Markov E=    -62.01261725     t=      416.2
 GROUPROTATION> Rotating group NH2 by    -62.27723620353439     
 GROUPROTATION> Rotating group O2CH2CH3 by     42.67597753891186     
Qu       2997 E=      -62.6408162881 steps=  259 RMS= 0.65187E-04 Markov E=    -62.32472740     t=      416.3
 GROUPROTATION> Rotating group NH2 by    -128.5312507612253     
 GROUPROTATION> Rotating group CH2CH31 by    -135.0713413291550     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.358738099574673     
Qu       2998 E=      -61.6897095569 steps=  269 RMS= 0.59234E-04 Markov E=    -62.64081629     t=      416.5
 GROUPROTATION> Rotating group AMIDE by    -18.71573315904042     
 GROUPROTATION> Rotating group CH2CH31 by     177.4757156311806     
Qu       2999 E=      -59.9026273331 steps=  229 RMS= 0.88556E-04 Markov E=    -61.68970956     t=      416.6
 GROUPROTATION> Rotating group CH2CH32 by     45.82442438330462     
 GROUPROTATION> Rotating group O2CH2CH3 by    -128.8104939511295     
Qu       3000 E=      -58.1282763169 steps=  282 RMS= 0.56614E-04 Markov E=    -59.90262733     t=      416.8
Acceptance ratio for previous     50 steps=  0.7600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     166.0136878657551     
 GROUPROTATION> Rotating group NH2 by     13.85991309030219     
 GROUPROTATION> Rotating group CH2CH31 by    -150.9104657401930     
 GROUPROTATION> Rotating group 2CH2CH3 by     96.45067825871747     
 GROUPROTATION> Rotating group O2CH2CH3 by     86.40240337279386     
Qu       3001 E=      -62.1528773190 steps=  220 RMS= 0.97715E-04 Markov E=    -59.90262733     t=      416.9
 GROUPROTATION> Rotating group NH2 by     76.31828288872403     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.5035432644513     
Qu       3002 E=      -61.5267322253 steps=  243 RMS= 0.82042E-04 Markov E=    -62.15287732     t=      417.1
 GROUPROTATION> Rotating group COO by    -110.9587345414551     
 GROUPROTATION> Rotating group NH2 by     77.18184712358300     
 GROUPROTATION> Rotating group O2CH2CH3 by    -141.3934955330932     
Qu       3003 E=      -60.4423955319 steps=  230 RMS= 0.48408E-04 Markov E=    -62.15287732     t=      417.2
 GROUPROTATION> Rotating group NH2 by     46.42951186860887     
Qu       3004 E=      -62.1528772853 steps=  217 RMS= 0.51758E-04 Markov E=    -62.15287732     t=      417.3
 GROUPROTATION> Rotating group COO by    -39.86376860372115     
 GROUPROTATION> Rotating group NH2 by     152.2583468937472     
 GROUPROTATION> Rotating group CH2CH31 by     2.321699411046296     
Qu       3005 E=      -63.2946139153 steps=  214 RMS= 0.96246E-04 Markov E=    -62.15287729     t=      417.4
 GROUPROTATION> Rotating group NH2 by     98.32522261840448     
 GROUPROTATION> Rotating group AMIDE by    -133.3559566365685     
 GROUPROTATION> Rotating group O2CH2CH3 by     154.4773540542810     
Qu       3006 E=      -58.7514444470 steps=  232 RMS= 0.92692E-04 Markov E=    -63.29461392     t=      417.6
Qu       3007 E=      -58.7514444470 steps=    0 RMS= 0.92692E-04 Markov E=    -58.75144445     t=      417.6
 GROUPROTATION> Rotating group COO by     109.4494620554375     
 GROUPROTATION> Rotating group CH2CH31 by    -24.51026543346215     
 GROUPROTATION> Rotating group O2CH2CH3 by    -67.25455787572959     
Qu       3008 E=      -60.6399728673 steps=  291 RMS= 0.62973E-04 Markov E=    -58.75144445     t=      417.7
 GROUPROTATION> Rotating group COO by     55.15277930156032     
 GROUPROTATION> Rotating group NH2 by    -37.22755861945491     
 GROUPROTATION> Rotating group AMIDE by    -33.12680472861573     
Qu       3009 E=      -60.6399728658 steps=  219 RMS= 0.25006E-04 Markov E=    -60.63997287     t=      417.9
 GROUPROTATION> Rotating group COO by    -123.9010339507207     
 GROUPROTATION> Rotating group NH2 by     172.8036749608390     
Qu       3010 E=      -59.4759860750 steps=  220 RMS= 0.61431E-04 Markov E=    -60.63997287     t=      418.0
 GROUPROTATION> Rotating group COO by    -111.2486526704727     
 GROUPROTATION> Rotating group NH2 by     174.3418408221232     
Qu       3011 E=      -59.4759860623 steps=  224 RMS= 0.43712E-04 Markov E=    -60.63997287     t=      418.1
 GROUPROTATION> Rotating group COO by     62.49529423739515     
 GROUPROTATION> Rotating group NH2 by     171.7244796746877     
 GROUPROTATION> Rotating group CH2CH31 by     153.7012102122790     
Qu       3012 E=      -57.1076359452 steps=  233 RMS= 0.87118E-04 Markov E=    -59.47598606     t=      418.2
 GROUPROTATION> Rotating group CH2CH32 by    -63.18195373625358     
Qu       3013 E=      -59.0107262918 steps=  255 RMS= 0.49898E-04 Markov E=    -59.47598606     t=      418.4
 GROUPROTATION> Rotating group COO by     26.91994579762191     
 GROUPROTATION> Rotating group AMIDE by    -18.92509257819359     
 GROUPROTATION> Rotating group 2CH2CH3 by     100.3153948607177     
Qu       3014 E=      -54.5013757928 steps=  247 RMS= 0.55861E-04 Markov E=    -59.47598606     t=      418.5
 GROUPROTATION> Rotating group COO by    -166.0834721413834     
 GROUPROTATION> Rotating group CH2CH32 by     136.1251873126679     
Qu       3015 E=      -59.0181694034 steps=  203 RMS= 0.75197E-04 Markov E=    -59.47598606     t=      418.6
 GROUPROTATION> Rotating group COO by    -93.32895599014518     
 GROUPROTATION> Rotating group NH2 by    -4.511682482096073     
 GROUPROTATION> Rotating group AMIDE by    -117.4889816808951     
 GROUPROTATION> Rotating group CH2CH32 by     30.99247005266910     
 GROUPROTATION> Rotating group 2CH2CH3 by     46.00675661522107     
Qu       3016 E=      -60.2046866139 steps=  265 RMS= 0.99219E-04 Markov E=    -59.01816940     t=      418.8
 GROUPROTATION> Rotating group COO by     123.8037776332438     
 GROUPROTATION> Rotating group NH2 by    -166.5922918263581     
 GROUPROTATION> Rotating group AMIDE by    -44.95378589252691     
 GROUPROTATION> Rotating group CH2CH31 by     88.46747667466381     
 GROUPROTATION> Rotating group O2CH2CH3 by     72.18715887126967     
Qu       3017 E=      -60.9134322550 steps=  273 RMS= 0.78048E-04 Markov E=    -60.20468661     t=      418.9
 GROUPROTATION> Rotating group COO by    -25.59170163445098     
 GROUPROTATION> Rotating group NH2 by     16.81293195698741     
Qu       3018 E=      -60.9134319542 steps=  186 RMS= 0.77890E-04 Markov E=    -60.91343225     t=      419.1
 GROUPROTATION> Rotating group COO by     176.3011864554156     
 GROUPROTATION> Rotating group AMIDE by     177.5245780039285     
Qu       3019 E=      -57.4458433156 steps=  211 RMS= 0.64758E-04 Markov E=    -60.91343195     t=      419.2
 GROUPROTATION> Rotating group NH2 by    -152.9180671440657     
 GROUPROTATION> Rotating group AMIDE by     9.004291030843898     
Qu       3020 E=      -59.6112422853 steps=  198 RMS= 0.95448E-04 Markov E=    -60.91343195     t=      419.3
 GROUPROTATION> Rotating group NH2 by    -38.84691723343845     
 GROUPROTATION> Rotating group CH2CH31 by     115.8896082571966     
 GROUPROTATION> Rotating group 2CH2CH3 by     81.03709197935129     
Qu       3021 E=      -56.2756919483 steps=  236 RMS= 0.94870E-04 Markov E=    -59.61124229     t=      419.4
 GROUPROTATION> Rotating group COO by     41.99430281392350     
 GROUPROTATION> Rotating group AMIDE by     94.74442475037345     
 GROUPROTATION> Rotating group CH2CH32 by     42.81131295226055     
Qu       3022 E=      -56.2756919516 steps=  278 RMS= 0.45037E-04 Markov E=    -56.27569195     t=      419.6
Qu       3023 E=      -56.2756919516 steps=    0 RMS= 0.45037E-04 Markov E=    -56.27569195     t=      419.6
 GROUPROTATION> Rotating group COO by    -179.0497573938661     
 GROUPROTATION> Rotating group NH2 by     10.87328811291301     
 GROUPROTATION> Rotating group CH2CH32 by    -133.1350155650127     
 GROUPROTATION> Rotating group 2CH2CH3 by    -176.7544208327911     
Qu       3024 E=      -59.9380268100 steps=  238 RMS= 0.47984E-04 Markov E=    -56.27569195     t=      419.7
 GROUPROTATION> Rotating group COO by    -51.21492404725032     
 GROUPROTATION> Rotating group NH2 by    -175.7600673263824     
 GROUPROTATION> Rotating group AMIDE by    -137.1640388306983     
 GROUPROTATION> Rotating group CH2CH31 by    -71.12502448528413     
Qu       3025 E=      -58.0076189374 steps=  297 RMS= 0.85712E-04 Markov E=    -59.93802681     t=      419.9
 GROUPROTATION> Rotating group NH2 by     22.47547600830021     
 GROUPROTATION> Rotating group AMIDE by    -123.7247315596485     
 GROUPROTATION> Rotating group CH2CH32 by    -140.1490210540769     
Qu       3026 E=      -55.2450062324 steps=  226 RMS= 0.80363E-04 Markov E=    -59.93802681     t=      420.0
 GROUPROTATION> Rotating group COO by    -147.8376868370381     
 GROUPROTATION> Rotating group NH2 by     7.337892573863164     
 GROUPROTATION> Rotating group AMIDE by    -23.04425336069625     
 GROUPROTATION> Rotating group CH2CH31 by     166.1673821580582     
 GROUPROTATION> Rotating group CH2CH32 by    -107.6640070409318     
Qu       3027 E=      -57.9892503079 steps=  260 RMS= 0.83571E-04 Markov E=    -59.93802681     t=      420.1
 GROUPROTATION> Rotating group NH2 by     16.61517558829831     
 GROUPROTATION> Rotating group AMIDE by    -176.3181054656446     
 GROUPROTATION> Rotating group 2CH2CH3 by     96.08978224833187     
Qu       3028 E=      -56.0462608158 steps=  272 RMS= 0.58708E-04 Markov E=    -59.93802681     t=      420.3
 GROUPROTATION> Rotating group COO by    -13.04406964026628     
 GROUPROTATION> Rotating group CH2CH31 by     136.0734549280963     
 GROUPROTATION> Rotating group CH2CH32 by     135.3773436142829     
Qu       3029 E=      -57.6629755647 steps=  246 RMS= 0.69180E-04 Markov E=    -59.93802681     t=      420.4
 GROUPROTATION> Rotating group NH2 by    -114.4007224136325     
 GROUPROTATION> Rotating group CH2CH32 by     105.6021893303499     
Qu       3030 E=      -58.0958500345 steps=  213 RMS= 0.24537E-04 Markov E=    -59.93802681     t=      420.6
 GROUPROTATION> Rotating group CH2CH32 by    -8.192052928562823     
Qu       3031 E=      -59.9380267049 steps=  204 RMS= 0.76762E-04 Markov E=    -59.93802681     t=      420.7
 GROUPROTATION> Rotating group COO by     61.25770317827264     
 GROUPROTATION> Rotating group AMIDE by     165.4504565432797     
 GROUPROTATION> Rotating group CH2CH31 by     37.96084265786620     
 GROUPROTATION> Rotating group CH2CH32 by    -135.0135572545348     
Qu       3032 E=      -55.2450062367 steps=  227 RMS= 0.98707E-04 Markov E=    -59.93802670     t=      420.8
 GROUPROTATION> Rotating group COO by     55.22186686071495     
 GROUPROTATION> Rotating group CH2CH32 by    -55.50555152563732     
Qu       3033 E=      -59.9380265273 steps=  227 RMS= 0.97382E-04 Markov E=    -59.93802670     t=      420.9
 GROUPROTATION> Rotating group CH2CH31 by     169.1009718784427     
Qu       3034 E=      -59.0889900437 steps=  227 RMS= 0.84293E-04 Markov E=    -59.93802653     t=      421.0
 GROUPROTATION> Rotating group COO by     41.07062468208685     
 GROUPROTATION> Rotating group NH2 by     133.3719576504088     
 GROUPROTATION> Rotating group AMIDE by     134.9100435634490     
 GROUPROTATION> Rotating group CH2CH32 by    -12.80292345136563     
 GROUPROTATION> Rotating group O2CH2CH3 by     64.99083938632654     
Qu       3035 E=      -56.9451763527 steps=  274 RMS= 0.67953E-04 Markov E=    -59.08899004     t=      421.2
 GROUPROTATION> Rotating group COO by     117.5946882479911     
Qu       3036 E=      -59.0889908208 steps=  200 RMS= 0.98602E-04 Markov E=    -59.08899004     t=      421.3
 GROUPROTATION> Rotating group NH2 by     157.7882654638964     
 GROUPROTATION> Rotating group AMIDE by    -149.4822393570149     
 GROUPROTATION> Rotating group CH2CH31 by    -84.31408419373028     
Qu       3037 E=      -56.7478969188 steps=  228 RMS= 0.59536E-04 Markov E=    -59.08899082     t=      421.4
 GROUPROTATION> Rotating group 2CH2CH3 by    -151.0915663912516     
Qu       3038 E=      -52.4661263809 steps=  197 RMS= 0.94431E-04 Markov E=    -56.74789692     t=      421.5
 GROUPROTATION> Rotating group NH2 by     66.50460258610212     
 GROUPROTATION> Rotating group CH2CH31 by    -54.53936786731859     
 GROUPROTATION> Rotating group 2CH2CH3 by    -107.9174905588059     
 GROUPROTATION> Rotating group O2CH2CH3 by     164.6311788991746     
Qu       3039 E=      -56.7301224600 steps=  229 RMS= 0.99301E-04 Markov E=    -56.74789692     t=      421.7
 GROUPROTATION> Rotating group COO by     177.4852101833827     
 GROUPROTATION> Rotating group NH2 by     97.83989684877072     
 GROUPROTATION> Rotating group CH2CH31 by    -28.74214341359712     
 GROUPROTATION> Rotating group CH2CH32 by    -115.5717212507050     
Qu       3040 E=      -48.7970349440 steps=  215 RMS= 0.83059E-04 Markov E=    -56.73012246     t=      421.8
 GROUPROTATION> Rotating group CH2CH32 by    -154.9093813008113     
Qu       3041 E=      -49.8027800059 steps=  208 RMS= 0.85691E-04 Markov E=    -56.73012246     t=      421.9
 GROUPROTATION> Rotating group COO by     49.95829251218202     
 GROUPROTATION> Rotating group NH2 by     88.65083942423752     
 GROUPROTATION> Rotating group AMIDE by    -167.4824115324700     
 GROUPROTATION> Rotating group CH2CH32 by    -30.04686880678575     
 GROUPROTATION> Rotating group O2CH2CH3 by    -67.81978462741402     
Qu       3042 E=      -58.3901813152 steps=  306 RMS= 0.53183E-04 Markov E=    -56.73012246     t=      422.1
 GROUPROTATION> Rotating group COO by    -166.1194471403821     
 GROUPROTATION> Rotating group 2CH2CH3 by    -148.0956437443576     
Qu       3043 E=      -62.3109241346 steps=  257 RMS= 0.60532E-04 Markov E=    -58.39018132     t=      422.2
 GROUPROTATION> Rotating group NH2 by    -71.01314874754540     
Qu       3044 E=      -63.0028008381 steps=  221 RMS= 0.85408E-04 Markov E=    -62.31092413     t=      422.4
 GROUPROTATION> Rotating group COO by     126.4105910323393     
 GROUPROTATION> Rotating group NH2 by     165.9481566683203     
 GROUPROTATION> Rotating group AMIDE by     159.0317813626461     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.78704126139243     
Qu       3045 E=      -59.6668958356 steps=  316 RMS= 0.81946E-04 Markov E=    -63.00280084     t=      422.5
 GROUPROTATION> Rotating group 2CH2CH3 by     113.7269729583975     
Qu       3046 E=      -58.0576312202 steps=  258 RMS= 0.49911E-04 Markov E=    -59.66689584     t=      422.7
 GROUPROTATION> Rotating group NH2 by    -95.39694894972770     
 GROUPROTATION> Rotating group CH2CH31 by    -157.7944515296610     
 GROUPROTATION> Rotating group CH2CH32 by    -69.78887365334749     
Qu       3047 E=      -57.2423988610 steps=  254 RMS= 0.81338E-04 Markov E=    -58.05763122     t=      422.8
 GROUPROTATION> Rotating group NH2 by    -90.94406356671416     
 GROUPROTATION> Rotating group AMIDE by    -108.7349232770898     
 GROUPROTATION> Rotating group O2CH2CH3 by     138.6721931735003     
Qu       3048 E=      -55.6902773928 steps=  273 RMS= 0.78830E-04 Markov E=    -57.24239886     t=      423.0
 GROUPROTATION> Rotating group COO by     100.4275738185698     
 GROUPROTATION> Rotating group NH2 by    -33.57010665902435     
 GROUPROTATION> Rotating group AMIDE by     50.03340925135156     
 GROUPROTATION> Rotating group CH2CH32 by     105.4146924767909     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.31152680075819     
Qu       3049 E=      -57.6065843652 steps=  265 RMS= 0.70443E-04 Markov E=    -55.69027739     t=      423.1
 GROUPROTATION> Rotating group COO by     1.239273107104335     
 GROUPROTATION> Rotating group AMIDE by     56.65307325578743     
 GROUPROTATION> Rotating group O2CH2CH3 by     178.8666005051583     
Qu       3050 E=      -61.6490001882 steps=  250 RMS= 0.92646E-04 Markov E=    -57.60658437     t=      423.3
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -65.98715621645937     
 GROUPROTATION> Rotating group CH2CH31 by    -159.2582774618272     
 GROUPROTATION> Rotating group CH2CH32 by    -64.66888157651563     
 GROUPROTATION> Rotating group 2CH2CH3 by     57.42153182148429     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.1363090274119     
Qu       3051 E=      -60.0154287625 steps=  319 RMS= 0.78994E-04 Markov E=    -61.64900019     t=      423.5
 GROUPROTATION> Rotating group COO by    -68.83964673841065     
 GROUPROTATION> Rotating group NH2 by    -148.8071207356882     
Qu       3052 E=      -60.5535715139 steps=  221 RMS= 0.96658E-04 Markov E=    -61.64900019     t=      423.6
 GROUPROTATION> Rotating group COO by    -41.03218045262287     
 GROUPROTATION> Rotating group NH2 by    -131.9969217763492     
 GROUPROTATION> Rotating group 2CH2CH3 by     87.90707345355767     
Qu       3053 E=      -58.1222294278 steps=  270 RMS= 0.48653E-04 Markov E=    -61.64900019     t=      423.7
 GROUPROTATION> Rotating group 2CH2CH3 by    -160.4218145525671     
 GROUPROTATION> Rotating group O2CH2CH3 by     74.60471219487768     
Qu       3054 E=      -56.6007796094 steps=  229 RMS= 0.45807E-04 Markov E=    -61.64900019     t=      423.9
 GROUPROTATION> Rotating group NH2 by     129.0542292890398     
 GROUPROTATION> Rotating group AMIDE by    -98.40693628038377     
 GROUPROTATION> Rotating group CH2CH31 by     134.8159031981023     
 GROUPROTATION> Rotating group O2CH2CH3 by    -159.2239136715885     
Qu       3055 E=      -57.0957195245 steps=  271 RMS= 0.80019E-04 Markov E=    -61.64900019     t=      424.0
 GROUPROTATION> Rotating group COO by    -175.1907297809307     
 GROUPROTATION> Rotating group NH2 by     104.7467348348126     
 GROUPROTATION> Rotating group CH2CH32 by     112.7705596344238     
Qu       3056 E=      -60.6897927131 steps=  204 RMS= 0.43308E-04 Markov E=    -61.64900019     t=      424.1
 GROUPROTATION> Rotating group CH2CH31 by     153.1783578349723     
Qu       3057 E=      -58.5040620087 steps=  210 RMS= 0.79549E-04 Markov E=    -60.68979271     t=      424.2
 GROUPROTATION> Rotating group COO by     87.43615002377163     
 GROUPROTATION> Rotating group AMIDE by    -177.9956328275769     
 GROUPROTATION> Rotating group CH2CH31 by    -87.49419740011774     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.83200318578275     
Qu       3058 E=      -60.3542078701 steps=  250 RMS= 0.52403E-04 Markov E=    -58.50406201     t=      424.4
 GROUPROTATION> Rotating group COO by     4.836655930234315     
Qu       3059 E=      -60.3542077255 steps=  171 RMS= 0.81178E-04 Markov E=    -60.35420787     t=      424.5
 GROUPROTATION> Rotating group CH2CH31 by    -136.3034850545107     
 GROUPROTATION> Rotating group O2CH2CH3 by    -14.88948043410540     
Qu       3060 E=      -62.7234700801 steps=  221 RMS= 0.96686E-04 Markov E=    -60.35420773     t=      424.6
 GROUPROTATION> Rotating group NH2 by     75.17183807028427     
 GROUPROTATION> Rotating group CH2CH31 by     113.0477703136212     
 GROUPROTATION> Rotating group CH2CH32 by     126.8749820469425     
Qu       3061 E=      -61.6897095574 steps=  218 RMS= 0.47665E-04 Markov E=    -62.72347008     t=      424.7
 GROUPROTATION> Rotating group NH2 by    -16.76367410918546     
 GROUPROTATION> Rotating group CH2CH32 by     108.9654415312373     
Qu       3062 E=      -60.6642532463 steps=  285 RMS= 0.43053E-04 Markov E=    -62.72347008     t=      424.9
 GROUPROTATION> Rotating group COO by    -167.1223914207910     
 GROUPROTATION> Rotating group CH2CH31 by     176.4122650511557     
 GROUPROTATION> Rotating group 2CH2CH3 by     114.2243130520721     
Qu       3063 E=      -61.6797598434 steps=  302 RMS= 0.55265E-04 Markov E=    -60.66425325     t=      425.0
 GROUPROTATION> Rotating group COO by     157.8451588262581     
 GROUPROTATION> Rotating group NH2 by    -150.9807280112019     
Qu       3064 E=      -61.9845350041 steps=  213 RMS= 0.64667E-04 Markov E=    -61.67975984     t=      425.2
 GROUPROTATION> Rotating group NH2 by    -8.821631159043744     
 GROUPROTATION> Rotating group AMIDE by     158.4538894115005     
 GROUPROTATION> Rotating group CH2CH31 by    -150.1639640230493     
 GROUPROTATION> Rotating group CH2CH32 by    -24.39426476867508     
Qu       3065 E=      -57.0976024679 steps=  218 RMS= 0.86477E-04 Markov E=    -61.98453500     t=      425.3
 GROUPROTATION> Rotating group NH2 by    -102.1586302805724     
 GROUPROTATION> Rotating group CH2CH31 by     7.788815628757755     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.78639013107416     
 GROUPROTATION> Rotating group O2CH2CH3 by     173.9378670523368     
Qu       3066 E=      -52.9906762725 steps=  216 RMS= 0.95264E-04 Markov E=    -61.98453500     t=      425.4
 GROUPROTATION> Rotating group COO by     97.32322573278735     
 GROUPROTATION> Rotating group NH2 by    -55.86764820170166     
 GROUPROTATION> Rotating group AMIDE by     75.77721664591574     
 GROUPROTATION> Rotating group CH2CH32 by     118.9389328917099     
 GROUPROTATION> Rotating group 2CH2CH3 by     162.7996922157379     
 GROUPROTATION> Rotating group O2CH2CH3 by    -57.40195313125417     
Qu       3067 E=      -60.7146416428 steps=  290 RMS= 0.45081E-04 Markov E=    -61.98453500     t=      425.6
 GROUPROTATION> Rotating group COO by     135.3153088924886     
 GROUPROTATION> Rotating group NH2 by     25.34160635896950     
 GROUPROTATION> Rotating group CH2CH31 by    -131.3146277177218     
Qu       3068 E=      -59.8032587694 steps=  225 RMS= 0.28800E-04 Markov E=    -61.98453500     t=      425.7
 GROUPROTATION> Rotating group COO by    -65.68276866605703     
 GROUPROTATION> Rotating group NH2 by    -159.9815798579897     
 GROUPROTATION> Rotating group AMIDE by    -10.75734245964677     
 GROUPROTATION> Rotating group CH2CH32 by     105.6139529293236     
 GROUPROTATION> Rotating group 2CH2CH3 by     126.1019623331826     
Qu       3069 E=      -57.9439086870 steps=  255 RMS= 0.68663E-04 Markov E=    -59.80325877     t=      425.8
 GROUPROTATION> Rotating group COO by    -64.80330876604935     
 GROUPROTATION> Rotating group NH2 by    -135.6376962553490     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.2048109966555     
Qu       3070 E=      -59.9026266304 steps=  333 RMS= 0.62685E-04 Markov E=    -59.80325877     t=      426.0
 GROUPROTATION> Rotating group AMIDE by     31.00380086798735     
Qu       3071 E=      -59.9026266290 steps=  230 RMS= 0.87577E-04 Markov E=    -59.90262663     t=      426.2
 GROUPROTATION> Rotating group COO by    -50.93684193842748     
 GROUPROTATION> Rotating group NH2 by     20.14312187959604     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.7438978518641     
Qu       3072 E=      -57.0066414154 steps=  278 RMS= 0.99691E-04 Markov E=    -59.90262663     t=      426.3
 GROUPROTATION> Rotating group CH2CH31 by     140.1195396610610     
 GROUPROTATION> Rotating group CH2CH32 by    -76.10595049966044     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.6580403820898     
Qu       3073 E=      -57.2563027421 steps=  248 RMS= 0.65019E-04 Markov E=    -59.90262663     t=      426.5
 GROUPROTATION> Rotating group NH2 by     61.92208910372246     
 GROUPROTATION> Rotating group AMIDE by    -149.5452446677741     
 GROUPROTATION> Rotating group CH2CH32 by     53.35030702387411     
 GROUPROTATION> Rotating group 2CH2CH3 by     68.14433764804015     
Qu       3074 E=      -58.5091744328 steps=  305 RMS= 0.70771E-04 Markov E=    -59.90262663     t=      426.6
 GROUPROTATION> Rotating group NH2 by    -81.45261119440624     
 GROUPROTATION> Rotating group CH2CH32 by    -117.0913052710676     
Qu       3075 E=      -62.7234699752 steps=  245 RMS= 0.44337E-04 Markov E=    -59.90262663     t=      426.8
 GROUPROTATION> Rotating group COO by    -95.51696067140234     
 GROUPROTATION> Rotating group CH2CH31 by    -87.85468934695017     
Qu       3076 E=      -61.9911844902 steps=  241 RMS= 0.55019E-04 Markov E=    -62.72346998     t=      426.9
 GROUPROTATION> Rotating group COO by     24.60252525819792     
 GROUPROTATION> Rotating group NH2 by     76.45137819648778     
 GROUPROTATION> Rotating group CH2CH32 by    -47.93383108778966     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.725328220317148     
Qu       3077 E=      -62.0126166353 steps=  246 RMS= 0.91036E-04 Markov E=    -62.72346998     t=      427.0
 GROUPROTATION> Rotating group COO by     133.3329955285246     
 GROUPROTATION> Rotating group AMIDE by    -4.525447001189651     
Qu       3078 E=      -62.7234700095 steps=  192 RMS= 0.97217E-04 Markov E=    -62.72346998     t=      427.2
 GROUPROTATION> Rotating group COO by    -159.6941196976795     
 GROUPROTATION> Rotating group NH2 by     59.53329549120991     
 GROUPROTATION> Rotating group CH2CH31 by    -80.06051544064547     
 GROUPROTATION> Rotating group 2CH2CH3 by    -108.7191762035715     
 GROUPROTATION> Rotating group O2CH2CH3 by    -118.4861165696305     
Qu       3079 E=      -60.2679421691 steps=  373 RMS= 0.63876E-04 Markov E=    -62.72347001     t=      427.4
 GROUPROTATION> Rotating group COO by    -10.14733863123830     
 GROUPROTATION> Rotating group NH2 by     103.6548641393876     
Qu       3080 E=      -59.5808081028 steps=  218 RMS= 0.61392E-04 Markov E=    -60.26794217     t=      427.5
 GROUPROTATION> Rotating group COO by     67.65677538289739     
 GROUPROTATION> Rotating group NH2 by    -164.0510179935839     
 GROUPROTATION> Rotating group AMIDE by    -8.082554554422092     
 GROUPROTATION> Rotating group CH2CH32 by     63.63160493828409     
 GROUPROTATION> Rotating group 2CH2CH3 by    -141.3141536477893     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.0613406276290     
Qu       3081 E=      -59.8403465518 steps=  244 RMS= 0.57789E-04 Markov E=    -60.26794217     t=      427.6
 GROUPROTATION> Rotating group COO by     96.66242961559753     
 GROUPROTATION> Rotating group NH2 by    -16.11177536465265     
 GROUPROTATION> Rotating group CH2CH32 by     130.4636505132971     
 GROUPROTATION> Rotating group 2CH2CH3 by     153.9319545766170     
Qu       3082 E=      -60.3584278514 steps=  276 RMS= 0.89906E-04 Markov E=    -59.84034655     t=      427.8
 GROUPROTATION> Rotating group COO by     149.4115126131460     
 GROUPROTATION> Rotating group NH2 by     27.65839643328726     
 GROUPROTATION> Rotating group CH2CH32 by    -17.22322992492726     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.47718572821569     
Qu       3083 E=      -61.9845347364 steps=  261 RMS= 0.65304E-04 Markov E=    -60.35842785     t=      427.9
 GROUPROTATION> Rotating group NH2 by     116.1456691065645     
 GROUPROTATION> Rotating group AMIDE by     138.5821634766029     
 GROUPROTATION> Rotating group CH2CH31 by    -47.13038799537939     
 GROUPROTATION> Rotating group CH2CH32 by    -167.1210791196289     
 GROUPROTATION> Rotating group 2CH2CH3 by     14.79830767906765     
Qu       3084 E=      -57.7093056013 steps=  244 RMS= 0.27369E-04 Markov E=    -61.98453474     t=      428.1
 GROUPROTATION> Rotating group COO by    -168.1714483827301     
 GROUPROTATION> Rotating group NH2 by    -17.79261036202857     
 GROUPROTATION> Rotating group CH2CH31 by    -47.06262416756443     
 GROUPROTATION> Rotating group CH2CH32 by     98.46555192395152     
 GROUPROTATION> Rotating group O2CH2CH3 by    -83.85940827819677     
Qu       3085 E=      -63.4089889173 steps=  312 RMS= 0.73219E-04 Markov E=    -61.98453474     t=      428.3
 GROUPROTATION> Rotating group COO by     82.18086015063621     
 GROUPROTATION> Rotating group CH2CH31 by    -41.24983900562454     
 GROUPROTATION> Rotating group CH2CH32 by    -15.34416376153368     
Qu       3086 E=      -63.4089889182 steps=  240 RMS= 0.32242E-04 Markov E=    -63.40898892     t=      428.4
 GROUPROTATION> Rotating group AMIDE by     6.186086952999439     
 GROUPROTATION> Rotating group CH2CH32 by    -96.71299031346659     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.20468706355077     
Qu       3087 E=      -62.7610914325 steps=  224 RMS= 0.58180E-04 Markov E=    -63.40898892     t=      428.5
 GROUPROTATION> Rotating group NH2 by     82.26223322328438     
 GROUPROTATION> Rotating group CH2CH31 by    -144.2412600276311     
 GROUPROTATION> Rotating group CH2CH32 by    -64.22375946376879     
 GROUPROTATION> Rotating group O2CH2CH3 by    -112.6443518932902     
Qu       3088 E=      -60.1815570219 steps=  241 RMS= 0.84442E-04 Markov E=    -62.76109143     t=      428.6
 GROUPROTATION> Rotating group NH2 by    -167.1044512757753     
 GROUPROTATION> Rotating group CH2CH32 by    -10.07170034684279     
 GROUPROTATION> Rotating group 2CH2CH3 by     91.42933508151910     
Qu       3089 E=      -60.9863349565 steps=  263 RMS= 0.68396E-04 Markov E=    -62.76109143     t=      428.8
 GROUPROTATION> Rotating group NH2 by    -15.46785367722300     
 GROUPROTATION> Rotating group AMIDE by     17.85281809298041     
Qu       3090 E=      -62.7610914327 steps=  224 RMS= 0.68299E-04 Markov E=    -62.76109143     t=      428.9
 GROUPROTATION> Rotating group COO by    -36.56476656162474     
 GROUPROTATION> Rotating group CH2CH31 by    -51.22275363514932     
 GROUPROTATION> Rotating group 2CH2CH3 by    -137.2453923321614     
 GROUPROTATION> Rotating group O2CH2CH3 by    -20.82655225927138     
Qu       3091 E=      -53.4912720003 steps=  258 RMS= 0.57567E-04 Markov E=    -62.76109143     t=      429.1
 GROUPROTATION> Rotating group NH2 by    -105.2679136085332     
 GROUPROTATION> Rotating group CH2CH31 by    -46.45113301167878     
 GROUPROTATION> Rotating group 2CH2CH3 by     124.4168419086859     
Qu       3092 E=      -60.9863349569 steps=  290 RMS= 0.53830E-04 Markov E=    -62.76109143     t=      429.2
 GROUPROTATION> Rotating group NH2 by     157.6474044490888     
 GROUPROTATION> Rotating group AMIDE by     13.71414147436682     
 GROUPROTATION> Rotating group CH2CH32 by    -69.19085448127097     
 GROUPROTATION> Rotating group 2CH2CH3 by    -152.8265035210331     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.75115916757467     
Qu       3093 E=      -58.5508023414 steps=  311 RMS= 0.87166E-04 Markov E=    -62.76109143     t=      429.4
 GROUPROTATION> Rotating group COO by    -146.0979608435763     
 GROUPROTATION> Rotating group NH2 by    -6.390247841040106     
 GROUPROTATION> Rotating group AMIDE by     144.7697318080727     
 GROUPROTATION> Rotating group CH2CH31 by     115.0289503321321     
 GROUPROTATION> Rotating group CH2CH32 by     16.26865776479058     
Qu       3094 E=      -59.9411307983 steps=  339 RMS= 0.85250E-04 Markov E=    -62.76109143     t=      429.6
 GROUPROTATION> Rotating group NH2 by    -65.11553613428556     
Qu       3095 E=      -61.6897095577 steps=  282 RMS= 0.50722E-04 Markov E=    -62.76109143     t=      429.8
 GROUPROTATION> Rotating group NH2 by     122.8152294761257     
 GROUPROTATION> Rotating group CH2CH31 by     147.2763714113414     
 GROUPROTATION> Rotating group 2CH2CH3 by    -101.6837949659781     
Qu       3096 E=      -58.1271261004 steps=  306 RMS= 0.48190E-04 Markov E=    -62.76109143     t=      429.9
 GROUPROTATION> Rotating group NH2 by    -4.064986136395028     
 GROUPROTATION> Rotating group O2CH2CH3 by     51.16226875294942     
Qu       3097 E=      -62.7610914334 steps=  246 RMS= 0.52564E-04 Markov E=    -62.76109143     t=      430.1
 GROUPROTATION> Rotating group COO by    -96.37363832650966     
 GROUPROTATION> Rotating group AMIDE by     19.87253330014757     
 GROUPROTATION> Rotating group CH2CH32 by     142.7834517646826     
Qu       3098 E=      -63.4089884982 steps=  246 RMS= 0.70578E-04 Markov E=    -62.76109143     t=      430.2
 GROUPROTATION> Rotating group COO by     157.8260158454137     
 GROUPROTATION> Rotating group NH2 by    -76.74281740529348     
 GROUPROTATION> Rotating group AMIDE by    -70.99229902615185     
 GROUPROTATION> Rotating group CH2CH31 by    -99.21138008994846     
 GROUPROTATION> Rotating group 2CH2CH3 by    -171.6958245635330     
Qu       3099 E=      -59.0529259774 steps=  269 RMS= 0.78221E-04 Markov E=    -63.40898850     t=      430.4
 GROUPROTATION> Rotating group COO by    -103.1958724250607     
 GROUPROTATION> Rotating group NH2 by     32.54922789078293     
 GROUPROTATION> Rotating group CH2CH31 by    -107.7840813537170     
 GROUPROTATION> Rotating group CH2CH32 by     72.12980973656987     
 GROUPROTATION> Rotating group O2CH2CH3 by   -0.6709480582522964     
Qu       3100 E=      -63.1438189150 steps=  240 RMS= 0.65907E-04 Markov E=    -63.40898850     t=      430.5
Acceptance ratio for previous     50 steps=  0.4600  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -7.544090859804343     
 GROUPROTATION> Rotating group NH2 by    -84.07424765965001     
 GROUPROTATION> Rotating group AMIDE by    -8.628727758632966     
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.17173327413051     
Qu       3101 E=      -62.3109241342 steps=  268 RMS= 0.65970E-04 Markov E=    -63.40898850     t=      430.7
 GROUPROTATION> Rotating group COO by    -73.38079259125254     
 GROUPROTATION> Rotating group AMIDE by     95.38361613693708     
 GROUPROTATION> Rotating group CH2CH32 by     117.5779258535403     
Qu       3102 E=      -60.9836710962 steps=  296 RMS= 0.76475E-04 Markov E=    -63.40898850     t=      430.9
 GROUPROTATION> Rotating group COO by     55.55941497581294     
 GROUPROTATION> Rotating group NH2 by    -115.1357159609093     
 GROUPROTATION> Rotating group AMIDE by    -145.1739701023402     
 GROUPROTATION> Rotating group CH2CH31 by     40.28852479817994     
 GROUPROTATION> Rotating group O2CH2CH3 by     5.017398702215656     
Qu       3103 E=      -59.6668952341 steps=  244 RMS= 0.26052E-04 Markov E=    -63.40898850     t=      431.0
 GROUPROTATION> Rotating group COO by     116.5993367075023     
 GROUPROTATION> Rotating group NH2 by    -46.33121308579366     
Qu       3104 E=      -63.4089879713 steps=  202 RMS= 0.89668E-04 Markov E=    -63.40898850     t=      431.1
 GROUPROTATION> Rotating group NH2 by    -113.2289866496503     
 GROUPROTATION> Rotating group AMIDE by    -81.12011567184915     
Qu       3105 E=      -59.6668958352 steps=  266 RMS= 0.99341E-04 Markov E=    -63.40898797     t=      431.3
 GROUPROTATION> Rotating group COO by    -175.9532079303204     
 GROUPROTATION> Rotating group NH2 by     141.6035844651830     
Qu       3106 E=      -63.0028007405 steps=  231 RMS= 0.77715E-04 Markov E=    -63.40898797     t=      431.4
 GROUPROTATION> Rotating group COO by     18.79409229138895     
 GROUPROTATION> Rotating group NH2 by    -55.00406871422682     
 GROUPROTATION> Rotating group AMIDE by    -108.7929041448315     
 GROUPROTATION> Rotating group CH2CH32 by     31.86080042518902     
Qu       3107 E=      -60.7794911120 steps=  262 RMS= 0.65608E-04 Markov E=    -63.00280074     t=      431.5
 GROUPROTATION> Rotating group COO by    -28.89897916610223     
 GROUPROTATION> Rotating group NH2 by    -6.410943281327475     
 GROUPROTATION> Rotating group AMIDE by    -158.8951646681403     
 GROUPROTATION> Rotating group CH2CH31 by    -22.52086348661904     
 GROUPROTATION> Rotating group 2CH2CH3 by    -9.943629567491890     
Qu       3108 E=      -60.8842944986 steps=  225 RMS= 0.90429E-04 Markov E=    -63.00280074     t=      431.6
 GROUPROTATION> Rotating group NH2 by    -100.9249303476344     
 GROUPROTATION> Rotating group O2CH2CH3 by    -3.770245933567509     
Qu       3109 E=      -60.7794910588 steps=  205 RMS= 0.33171E-04 Markov E=    -60.88429450     t=      431.8
 GROUPROTATION> Rotating group NH2 by     35.78413846579296     
 GROUPROTATION> Rotating group AMIDE by     88.15416248853973     
Qu       3110 E=      -63.4089884958 steps=  253 RMS= 0.96800E-04 Markov E=    -60.77949106     t=      431.9
 GROUPROTATION> Rotating group COO by    -92.42022979146684     
 GROUPROTATION> Rotating group NH2 by    -13.99638957317460     
 GROUPROTATION> Rotating group AMIDE by    -150.4023627266172     
 GROUPROTATION> Rotating group CH2CH32 by    -76.72983528897761     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.99077851256051     
Qu       3111 E=      -60.1273210336 steps=  309 RMS= 0.56131E-04 Markov E=    -63.40898850     t=      432.1
 GROUPROTATION> Rotating group AMIDE by    -151.2550637007313     
 GROUPROTATION> Rotating group CH2CH31 by     93.17361831209425     
Qu       3112 E=      -60.6642803647 steps=  213 RMS= 0.37130E-04 Markov E=    -63.40898850     t=      432.2
 GROUPROTATION> Rotating group COO by    -166.5280711943611     
 GROUPROTATION> Rotating group AMIDE by    -123.8789254030896     
 GROUPROTATION> Rotating group CH2CH31 by     74.90616482947895     
Qu       3113 E=      -60.6642809767 steps=  246 RMS= 0.64675E-04 Markov E=    -63.40898850     t=      432.3
 GROUPROTATION> Rotating group COO by    -156.4248324763095     
 GROUPROTATION> Rotating group AMIDE by     151.8634868683711     
Qu       3114 E=      -60.7794916329 steps=  245 RMS= 0.73951E-04 Markov E=    -63.40898850     t=      432.5
 GROUPROTATION> Rotating group COO by    -20.27714571995918     
 GROUPROTATION> Rotating group NH2 by    -79.53946477135722     
 GROUPROTATION> Rotating group AMIDE by     31.31565188599618     
 GROUPROTATION> Rotating group CH2CH31 by     101.0971248328919     
Qu       3115 E=      -62.4392335095 steps=  207 RMS= 0.95868E-04 Markov E=    -63.40898850     t=      432.6
 GROUPROTATION> Rotating group NH2 by     109.7454511827318     
 GROUPROTATION> Rotating group CH2CH31 by    -170.4562859004108     
 GROUPROTATION> Rotating group CH2CH32 by     118.5396474402021     
Qu       3116 E=      -60.7296728848 steps=  290 RMS= 0.71758E-04 Markov E=    -62.43923351     t=      432.7
 GROUPROTATION> Rotating group COO by    -56.73548988739375     
 GROUPROTATION> Rotating group CH2CH31 by     147.9485077105777     
 GROUPROTATION> Rotating group CH2CH32 by    -9.763939366784568     
 GROUPROTATION> Rotating group 2CH2CH3 by     149.9191374717094     
 GROUPROTATION> Rotating group O2CH2CH3 by    -74.53185979670704     
Qu       3117 E=      -53.0650629695 steps=  230 RMS= 0.77643E-04 Markov E=    -62.43923351     t=      432.9
 GROUPROTATION> Rotating group CH2CH31 by    -55.59777313638063     
Qu       3118 E=      -62.3109240259 steps=  236 RMS= 0.66696E-04 Markov E=    -62.43923351     t=      433.0
 GROUPROTATION> Rotating group NH2 by    -57.00920022604904     
 GROUPROTATION> Rotating group AMIDE by    -57.24774456267003     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.73286720812673     
Qu       3119 E=      -62.4392335510 steps=  281 RMS= 0.62450E-04 Markov E=    -62.43923351     t=      433.2
 GROUPROTATION> Rotating group NH2 by     70.90621506114402     
 GROUPROTATION> Rotating group CH2CH32 by    -159.2963058111450     
 GROUPROTATION> Rotating group 2CH2CH3 by    -28.78802859403365     
 GROUPROTATION> Rotating group O2CH2CH3 by     24.98709111093007     
Qu       3120 E=      -62.6408158136 steps=  252 RMS= 0.72664E-04 Markov E=    -62.43923355     t=      433.3
 GROUPROTATION> Rotating group NH2 by    -131.4869953855676     
 GROUPROTATION> Rotating group AMIDE by     164.3054938865070     
Qu       3121 E=      -58.8495045765 steps=  222 RMS= 0.56293E-04 Markov E=    -62.64081581     t=      433.4
 GROUPROTATION> Rotating group NH2 by     137.1445717424569     
 GROUPROTATION> Rotating group AMIDE by     100.4200332359739     
 GROUPROTATION> Rotating group 2CH2CH3 by    -164.0237767056631     
Qu       3122 E=      -58.1271254761 steps=  263 RMS= 0.85976E-04 Markov E=    -62.64081581     t=      433.6
 GROUPROTATION> Rotating group COO by     29.35185723804371     
 GROUPROTATION> Rotating group AMIDE by     81.74383870759300     
 GROUPROTATION> Rotating group CH2CH31 by     132.2670423270392     
 GROUPROTATION> Rotating group 2CH2CH3 by    -106.5657644939147     
 GROUPROTATION> Rotating group O2CH2CH3 by    -53.81006525024385     
Qu       3123 E=      -53.4912712224 steps=  296 RMS= 0.71583E-04 Markov E=    -62.64081581     t=      433.7
 GROUPROTATION> Rotating group CH2CH31 by     58.73267120496820     
 GROUPROTATION> Rotating group CH2CH32 by    -149.8485002240562     
Qu       3124 E=      -62.3200120192 steps=  234 RMS= 0.53144E-04 Markov E=    -62.64081581     t=      433.9
 GROUPROTATION> Rotating group COO by    -98.51811636517286     
 GROUPROTATION> Rotating group AMIDE by     75.02675695425994     
 GROUPROTATION> Rotating group CH2CH31 by    -101.0806438427332     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.9837674798544     
 GROUPROTATION> Rotating group O2CH2CH3 by    -80.91900472755161     
Qu       3125 E=      -58.6696419659 steps=  339 RMS= 0.81426E-04 Markov E=    -62.32001202     t=      434.1
 GROUPROTATION> Rotating group NH2 by    -119.3577578743678     
 GROUPROTATION> Rotating group AMIDE by     32.73047380194523     
 GROUPROTATION> Rotating group CH2CH31 by    -115.6721046364736     
Qu       3126 E=      -57.3138971787 steps=  253 RMS= 0.45535E-04 Markov E=    -58.66964197     t=      434.2
 GROUPROTATION> Rotating group NH2 by     85.18900045001824     
 GROUPROTATION> Rotating group CH2CH32 by     15.95439460948081     
 GROUPROTATION> Rotating group O2CH2CH3 by     135.9335215552491     
Qu       3127 E=      -60.7296727765 steps=  252 RMS= 0.87192E-04 Markov E=    -57.31389718     t=      434.4
 GROUPROTATION> Rotating group NH2 by    -120.6025685028955     
 GROUPROTATION> Rotating group 2CH2CH3 by    -75.69160946239028     
Qu       3128 E=      -59.6733792666 steps=  309 RMS= 0.66130E-04 Markov E=    -60.72967278     t=      434.5
 GROUPROTATION> Rotating group COO by     173.6379476146496     
 GROUPROTATION> Rotating group CH2CH32 by    -33.64718056548081     
 GROUPROTATION> Rotating group 2CH2CH3 by     112.5092275616318     
 GROUPROTATION> Rotating group O2CH2CH3 by    -28.18255932343111     
Qu       3129 E=      -60.5925599273 steps=  288 RMS= 0.73269E-04 Markov E=    -59.67337927     t=      434.7
Qu       3130 E=      -60.5925599273 steps=    0 RMS= 0.73269E-04 Markov E=    -60.59255993     t=      434.7
 GROUPROTATION> Rotating group NH2 by    -12.01151116439924     
 GROUPROTATION> Rotating group CH2CH31 by    -64.86082827169676     
Qu       3131 E=      -60.5925600029 steps=  228 RMS= 0.82214E-04 Markov E=    -60.59255993     t=      434.8
 GROUPROTATION> Rotating group COO by     169.7478991711267     
 GROUPROTATION> Rotating group NH2 by     100.6057019013152     
 GROUPROTATION> Rotating group AMIDE by    -121.3681522351869     
 GROUPROTATION> Rotating group 2CH2CH3 by    -111.2769458023598     
 GROUPROTATION> Rotating group O2CH2CH3 by    -26.39142038968114     
Qu       3132 E=      -60.7794911115 steps=  248 RMS= 0.58274E-04 Markov E=    -60.59256000     t=      435.0
 GROUPROTATION> Rotating group COO by    -117.6660555191110     
 GROUPROTATION> Rotating group AMIDE by    -157.8474211096219     
 GROUPROTATION> Rotating group CH2CH31 by    -166.4045279417465     
 GROUPROTATION> Rotating group CH2CH32 by    -133.8531737968400     
Qu       3133 E=      -60.8623283136 steps=  247 RMS= 0.74062E-04 Markov E=    -60.77949111     t=      435.1
 GROUPROTATION> Rotating group COO by    -143.5535574372155     
 GROUPROTATION> Rotating group NH2 by     175.5728619153167     
 GROUPROTATION> Rotating group O2CH2CH3 by    -139.9111372817191     
Qu       3134 E=      -57.7779366421 steps=  261 RMS= 0.89303E-04 Markov E=    -60.86232831     t=      435.3
 GROUPROTATION> Rotating group NH2 by     45.16227034551616     
 GROUPROTATION> Rotating group CH2CH31 by     40.45404562241060     
 GROUPROTATION> Rotating group CH2CH32 by    -143.7459931773127     
Qu       3135 E=      -63.1438189151 steps=  230 RMS= 0.47569E-04 Markov E=    -60.86232831     t=      435.4
 GROUPROTATION> Rotating group COO by     175.4135072956033     
 GROUPROTATION> Rotating group NH2 by     103.8260003458173     
 GROUPROTATION> Rotating group AMIDE by     20.47459025697338     
Qu       3136 E=      -62.7234697389 steps=  202 RMS= 0.69588E-04 Markov E=    -63.14381892     t=      435.5
 GROUPROTATION> Rotating group COO by    -160.2608655029545     
 GROUPROTATION> Rotating group NH2 by    -79.60047292450545     
 GROUPROTATION> Rotating group AMIDE by     36.49444963060138     
Qu       3137 E=      -63.1438186582 steps=  227 RMS= 0.89881E-04 Markov E=    -62.72346974     t=      435.6
 GROUPROTATION> Rotating group COO by    -31.15029494913255     
 GROUPROTATION> Rotating group AMIDE by    -39.85060515196873     
 GROUPROTATION> Rotating group CH2CH32 by     167.7211547099012     
 GROUPROTATION> Rotating group 2CH2CH3 by    -70.37523838900491     
Qu       3138 E=      -61.0995700375 steps=  294 RMS= 0.70107E-04 Markov E=    -63.14381866     t=      435.8
 GROUPROTATION> Rotating group NH2 by    -64.45308216258960     
 GROUPROTATION> Rotating group AMIDE by    -50.30713260577340     
 GROUPROTATION> Rotating group CH2CH31 by     23.53086540664834     
 GROUPROTATION> Rotating group CH2CH32 by    -129.7946566704813     
Qu       3139 E=      -64.2312211457 steps=  243 RMS= 0.72218E-04 Markov E=    -63.14381866     t=      435.9
 GROUPROTATION> Rotating group CH2CH31 by     97.99149201613930     
Qu       3140 E=      -63.4089886478 steps=  219 RMS= 0.51233E-04 Markov E=    -64.23122115     t=      436.0
 GROUPROTATION> Rotating group COO by     173.7960615165064     
 GROUPROTATION> Rotating group NH2 by    -120.5129947467367     
Qu       3141 E=      -62.3109241348 steps=  277 RMS= 0.32611E-04 Markov E=    -63.40898865     t=      436.2
 GROUPROTATION> Rotating group NH2 by     177.8324919942738     
 GROUPROTATION> Rotating group AMIDE by     55.55119959335466     
Qu       3142 E=      -63.0028007701 steps=  234 RMS= 0.93229E-04 Markov E=    -63.40898865     t=      436.3
 GROUPROTATION> Rotating group COO by    -34.01294677904488     
 GROUPROTATION> Rotating group NH2 by     178.0853951149341     
 GROUPROTATION> Rotating group AMIDE by    -69.26404707703657     
 GROUPROTATION> Rotating group CH2CH32 by     98.31840233336233     
Qu       3143 E=      -60.7296733508 steps=  231 RMS= 0.31914E-04 Markov E=    -63.00280077     t=      436.5
 GROUPROTATION> Rotating group COO by     65.51102239246740     
 GROUPROTATION> Rotating group NH2 by     65.22746593383864     
 GROUPROTATION> Rotating group AMIDE by    -86.05895784781569     
 GROUPROTATION> Rotating group CH2CH32 by    -82.55832769644735     
Qu       3144 E=      -62.3814038717 steps=  269 RMS= 0.81653E-04 Markov E=    -63.00280077     t=      436.6
 GROUPROTATION> Rotating group COO by    -142.9023177639521     
 GROUPROTATION> Rotating group NH2 by     91.56981786054038     
 GROUPROTATION> Rotating group AMIDE by    -43.95624348918355     
 GROUPROTATION> Rotating group CH2CH31 by    -104.7329862517637     
Qu       3145 E=      -59.9513123330 steps=  267 RMS= 0.88332E-04 Markov E=    -62.38140387     t=      436.8
 GROUPROTATION> Rotating group COO by     48.60529608294324     
 GROUPROTATION> Rotating group CH2CH32 by    -129.5213756078594     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.9305927703301     
Qu       3146 E=      -56.8760877940 steps=  260 RMS= 0.37475E-04 Markov E=    -62.38140387     t=      436.9
 GROUPROTATION> Rotating group COO by    -35.30307605475148     
 GROUPROTATION> Rotating group CH2CH31 by     170.2704887236125     
 GROUPROTATION> Rotating group 2CH2CH3 by     39.04187658327178     
Qu       3147 E=      -62.3247273980 steps=  252 RMS= 0.55135E-04 Markov E=    -62.38140387     t=      437.0
 GROUPROTATION> Rotating group COO by    -101.2431605077764     
 GROUPROTATION> Rotating group CH2CH31 by     125.9916160790504     
Qu       3148 E=      -60.6642528636 steps=  250 RMS= 0.37655E-04 Markov E=    -62.32472740     t=      437.2
 GROUPROTATION> Rotating group CH2CH31 by    -53.98264926763596     
 GROUPROTATION> Rotating group CH2CH32 by     12.35279722894441     
 GROUPROTATION> Rotating group 2CH2CH3 by    -63.68273041135165     
Qu       3149 E=      -61.1002006147 steps=  225 RMS= 0.19182E-04 Markov E=    -62.32472740     t=      437.3
 GROUPROTATION> Rotating group AMIDE by    -83.36082832766668     
 GROUPROTATION> Rotating group CH2CH31 by    -55.94169108453499     
 GROUPROTATION> Rotating group CH2CH32 by    -144.6235214339990     
Qu       3150 E=      -60.6082145151 steps=  274 RMS= 0.95917E-04 Markov E=    -62.32472740     t=      437.5
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -72.67317976307362     
 GROUPROTATION> Rotating group NH2 by    -97.95500932847968     
 GROUPROTATION> Rotating group AMIDE by     159.3597902082289     
Qu       3151 E=      -59.9411314165 steps=  225 RMS= 0.49124E-04 Markov E=    -62.32472740     t=      437.6
 GROUPROTATION> Rotating group COO by    -51.93110894257296     
 GROUPROTATION> Rotating group AMIDE by    -93.46997612586419     
Qu       3152 E=      -62.3247272563 steps=  263 RMS= 0.93764E-04 Markov E=    -62.32472740     t=      437.7
 GROUPROTATION> Rotating group COO by    -130.3343307514179     
 GROUPROTATION> Rotating group NH2 by     1.342331310199114     
 GROUPROTATION> Rotating group AMIDE by    -59.26422900839737     
 GROUPROTATION> Rotating group O2CH2CH3 by     159.6361454088616     
Qu       3153 E=      -58.8492080916 steps=  229 RMS= 0.73978E-04 Markov E=    -62.32472726     t=      437.9
 GROUPROTATION> Rotating group COO by     12.88646720425165     
 GROUPROTATION> Rotating group NH2 by     142.0402682884488     
 GROUPROTATION> Rotating group AMIDE by    -3.591419978493047     
Qu       3154 E=      -61.6564516138 steps=  210 RMS= 0.31299E-04 Markov E=    -62.32472726     t=      438.0
 GROUPROTATION> Rotating group O2CH2CH3 by    -175.5392415751218     
Qu       3155 E=      -57.9892503080 steps=  276 RMS= 0.95751E-04 Markov E=    -61.65645161     t=      438.1
 GROUPROTATION> Rotating group NH2 by    -44.22278092215500     
 GROUPROTATION> Rotating group AMIDE by    -90.50729993963941     
 GROUPROTATION> Rotating group CH2CH32 by     176.6768764262479     
Qu       3156 E=      -61.3272466573 steps=  275 RMS= 0.74919E-04 Markov E=    -61.65645161     t=      438.3
 GROUPROTATION> Rotating group COO by     103.7012713599124     
 GROUPROTATION> Rotating group NH2 by     11.43526850216923     
 GROUPROTATION> Rotating group CH2CH31 by    -99.01273607459413     
 GROUPROTATION> Rotating group 2CH2CH3 by    -135.9300467994144     
Qu       3157 E=      -57.9699317938 steps=  224 RMS= 0.55355E-04 Markov E=    -61.65645161     t=      438.4
 GROUPROTATION> Rotating group NH2 by    -127.5043483356327     
 GROUPROTATION> Rotating group AMIDE by     130.4393802208839     
 GROUPROTATION> Rotating group 2CH2CH3 by    -57.43626086791848     
Qu       3158 E=      -58.9643437871 steps=  225 RMS= 0.59067E-04 Markov E=    -61.65645161     t=      438.5
 GROUPROTATION> Rotating group NH2 by     131.8837921729525     
Qu       3159 E=      -62.6408162520 steps=  242 RMS= 0.67741E-04 Markov E=    -61.65645161     t=      438.7
 GROUPROTATION> Rotating group COO by    -177.7755697747062     
 GROUPROTATION> Rotating group NH2 by    -92.94279315162430     
 GROUPROTATION> Rotating group CH2CH31 by     120.9473277826559     
Qu       3160 E=      -59.9026266288 steps=  271 RMS= 0.99381E-04 Markov E=    -62.64081625     t=      438.8
 GROUPROTATION> Rotating group COO by     118.9446159337838     
 GROUPROTATION> Rotating group NH2 by     149.4730925018836     
 GROUPROTATION> Rotating group AMIDE by    -97.76753140860420     
 GROUPROTATION> Rotating group CH2CH31 by     106.3700125802909     
 GROUPROTATION> Rotating group O2CH2CH3 by     57.78859662156935     
Qu       3161 E=      -57.2068987474 steps=  313 RMS= 0.74116E-04 Markov E=    -62.64081625     t=      439.0
 GROUPROTATION> Rotating group COO by    -77.48745740685779     
 GROUPROTATION> Rotating group NH2 by    -76.89068839979473     
 GROUPROTATION> Rotating group CH2CH32 by    -31.52439976544088     
Qu       3162 E=      -61.6564516221 steps=  269 RMS= 0.87995E-04 Markov E=    -62.64081625     t=      439.2
 GROUPROTATION> Rotating group COO by    -24.99377358031599     
 GROUPROTATION> Rotating group AMIDE by     114.8755060435162     
 GROUPROTATION> Rotating group CH2CH31 by     133.0022479461892     
Qu       3163 E=      -57.4055112619 steps=  246 RMS= 0.63859E-04 Markov E=    -61.65645162     t=      439.3
 GROUPROTATION> Rotating group NH2 by    -130.0724801582976     
 GROUPROTATION> Rotating group AMIDE by    -157.0704441457954     
Qu       3164 E=      -60.0542943121 steps=  211 RMS= 0.32314E-04 Markov E=    -61.65645162     t=      439.4
 GROUPROTATION> Rotating group COO by     20.73918848461589     
 GROUPROTATION> Rotating group NH2 by     33.18084385678088     
 GROUPROTATION> Rotating group AMIDE by    -65.48538874844633     
Qu       3165 E=      -61.6564515004 steps=  259 RMS= 0.77925E-04 Markov E=    -61.65645162     t=      439.6
 GROUPROTATION> Rotating group COO by     136.3379892779120     
 GROUPROTATION> Rotating group NH2 by     157.3409498781085     
 GROUPROTATION> Rotating group AMIDE by    -77.53494187474583     
Qu       3166 E=      -62.6408157053 steps=  222 RMS= 0.62358E-04 Markov E=    -61.65645150     t=      439.7
 GROUPROTATION> Rotating group COO by    -127.0029969321219     
 GROUPROTATION> Rotating group NH2 by     13.18840775703277     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.7094544806741     
Qu       3167 E=      -62.0090451902 steps=  224 RMS= 0.47177E-04 Markov E=    -62.64081571     t=      439.8
 GROUPROTATION> Rotating group COO by    -90.94675458084025     
 GROUPROTATION> Rotating group NH2 by     22.58754549645841     
 GROUPROTATION> Rotating group AMIDE by     120.5677429366954     
 GROUPROTATION> Rotating group CH2CH31 by     57.53059421448761     
Qu       3168 E=      -58.4288737286 steps=  265 RMS= 0.24247E-04 Markov E=    -62.00904519     t=      440.0
 GROUPROTATION> Rotating group AMIDE by    -18.55442454132774     
 GROUPROTATION> Rotating group CH2CH32 by     158.3475269778563     
Qu       3169 E=      -60.9983594679 steps=  227 RMS= 0.99959E-04 Markov E=    -62.00904519     t=      440.1
 GROUPROTATION> Rotating group COO by     122.9427667976396     
 GROUPROTATION> Rotating group NH2 by    -91.46253022075237     
 GROUPROTATION> Rotating group AMIDE by    -158.5310879266694     
 GROUPROTATION> Rotating group CH2CH31 by     81.28752711065479     
 GROUPROTATION> Rotating group CH2CH32 by    -65.12225188404364     
 GROUPROTATION> Rotating group 2CH2CH3 by    -70.87470340725112     
Qu       3170 E=      -56.6396790787 steps=  272 RMS= 0.51974E-04 Markov E=    -60.99835947     t=      440.2
 GROUPROTATION> Rotating group AMIDE by     62.95133254044411     
 GROUPROTATION> Rotating group CH2CH31 by    -68.32010796138154     
Qu       3171 E=      -59.2834363258 steps=  253 RMS= 0.25770E-04 Markov E=    -60.99835947     t=      440.4
 GROUPROTATION> Rotating group COO by    -67.59017517985073     
 GROUPROTATION> Rotating group NH2 by     44.54364114707020     
 GROUPROTATION> Rotating group AMIDE by    -157.4868980893129     
 GROUPROTATION> Rotating group CH2CH32 by     5.418813473558637     
Qu       3172 E=      -57.6964146087 steps=  217 RMS= 0.54780E-04 Markov E=    -60.99835947     t=      440.5
 GROUPROTATION> Rotating group COO by    -124.4742938410713     
Qu       3173 E=      -60.9983584794 steps=  198 RMS= 0.71826E-04 Markov E=    -60.99835947     t=      440.6
 GROUPROTATION> Rotating group NH2 by     21.23814409894083     
 GROUPROTATION> Rotating group CH2CH31 by     2.100627058208406     
Qu       3174 E=      -60.9983583970 steps=  206 RMS= 0.87266E-04 Markov E=    -60.99835848     t=      440.7
 GROUPROTATION> Rotating group COO by     24.44665500898977     
Qu       3175 E=      -60.9983585699 steps=  189 RMS= 0.73066E-04 Markov E=    -60.99835840     t=      440.8
 GROUPROTATION> Rotating group AMIDE by     127.4014221672749     
 GROUPROTATION> Rotating group CH2CH31 by     151.0456274984608     
Qu       3176 E=      -57.4458432550 steps=  249 RMS= 0.73534E-04 Markov E=    -60.99835857     t=      441.0
 GROUPROTATION> Rotating group COO by     96.97358261931060     
Qu       3177 E=      -60.9983595113 steps=  226 RMS= 0.86719E-04 Markov E=    -60.99835857     t=      441.1
 GROUPROTATION> Rotating group COO by     143.1920908590458     
 GROUPROTATION> Rotating group NH2 by     145.4080989372636     
 GROUPROTATION> Rotating group CH2CH31 by    -176.0584049187305     
 GROUPROTATION> Rotating group O2CH2CH3 by     51.60177346720285     
Qu       3178 E=      -57.5585161884 steps=  276 RMS= 0.75154E-04 Markov E=    -60.99835951     t=      441.2
 GROUPROTATION> Rotating group COO by     172.0015213795508     
 GROUPROTATION> Rotating group CH2CH31 by    -42.86511561679870     
 GROUPROTATION> Rotating group CH2CH32 by     18.55962619419186     
Qu       3179 E=      -60.9983586163 steps=  227 RMS= 0.76491E-04 Markov E=    -60.99835951     t=      441.4
 GROUPROTATION> Rotating group NH2 by    -167.6994198224618     
 GROUPROTATION> Rotating group AMIDE by     80.21369394315988     
Qu       3180 E=      -59.6268673044 steps=  284 RMS= 0.68797E-04 Markov E=    -60.99835862     t=      441.5
 GROUPROTATION> Rotating group COO by     148.0223945285066     
 GROUPROTATION> Rotating group NH2 by     63.48547625073612     
 GROUPROTATION> Rotating group AMIDE by     77.33366864282149     
Qu       3181 E=      -60.1261912775 steps=  265 RMS= 0.46309E-04 Markov E=    -60.99835862     t=      441.7
 GROUPROTATION> Rotating group NH2 by     40.18518962781028     
 GROUPROTATION> Rotating group AMIDE by    -83.92651284023397     
 GROUPROTATION> Rotating group CH2CH32 by    -50.45781071465143     
 GROUPROTATION> Rotating group 2CH2CH3 by     137.3593496752042     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.9209235400262     
Qu       3182 E=      -60.6462245987 steps=  367 RMS= 0.86188E-04 Markov E=    -60.99835862     t=      441.9
 GROUPROTATION> Rotating group CH2CH31 by     134.3039817563165     
 GROUPROTATION> Rotating group CH2CH32 by    -78.25207180857315     
Qu       3183 E=      -59.0529250873 steps=  194 RMS= 0.52455E-04 Markov E=    -60.64622460     t=      442.0
 GROUPROTATION> Rotating group COO by     81.09447107249463     
 GROUPROTATION> Rotating group AMIDE by    -52.89057315292374     
 GROUPROTATION> Rotating group CH2CH31 by    -127.9915350742412     
Qu       3184 E=      -60.8221952899 steps=  243 RMS= 0.52207E-04 Markov E=    -59.05292509     t=      442.1
 GROUPROTATION> Rotating group 2CH2CH3 by    -170.2107682475158     
Qu       3185 E=      -62.3405983420 steps=  280 RMS= 0.97128E-04 Markov E=    -60.82219529     t=      442.3
 GROUPROTATION> Rotating group COO by     76.94476472662983     
 GROUPROTATION> Rotating group CH2CH32 by    -35.32139751519824     
 GROUPROTATION> Rotating group 2CH2CH3 by     170.9069894966126     
 GROUPROTATION> Rotating group O2CH2CH3 by    -61.85357482360826     
Qu       3186 E=      -60.8221952897 steps=  238 RMS= 0.50697E-04 Markov E=    -62.34059834     t=      442.4
 GROUPROTATION> Rotating group COO by    -178.3880326693867     
 GROUPROTATION> Rotating group NH2 by    -153.8640745842444     
 GROUPROTATION> Rotating group CH2CH32 by    -59.33542422011136     
 GROUPROTATION> Rotating group 2CH2CH3 by    -14.01927520255898     
 GROUPROTATION> Rotating group O2CH2CH3 by     57.73787586646391     
Qu       3187 E=      -62.1528780657 steps=  315 RMS= 0.96560E-04 Markov E=    -62.34059834     t=      442.6
 GROUPROTATION> Rotating group COO by     41.66321780080651     
 GROUPROTATION> Rotating group CH2CH31 by    -37.94781791049954     
 GROUPROTATION> Rotating group O2CH2CH3 by     80.33712593494832     
Qu       3188 E=      -62.1528780660 steps=  296 RMS= 0.76613E-04 Markov E=    -62.15287807     t=      442.8
 GROUPROTATION> Rotating group COO by     179.1100320817228     
 GROUPROTATION> Rotating group NH2 by     150.7302511437596     
 GROUPROTATION> Rotating group AMIDE by     170.7747821036292     
 GROUPROTATION> Rotating group CH2CH32 by    -78.49018131851322     
 GROUPROTATION> Rotating group O2CH2CH3 by    -110.6888606005803     
Qu       3189 E=      -59.6418981872 steps=  247 RMS= 0.22730E-04 Markov E=    -62.15287807     t=      442.9
 GROUPROTATION> Rotating group NH2 by    -174.6758136534214     
Qu       3190 E=      -58.5719059520 steps=  213 RMS= 0.81600E-04 Markov E=    -59.64189819     t=      443.1
 GROUPROTATION> Rotating group AMIDE by    -80.17624518010261     
 GROUPROTATION> Rotating group O2CH2CH3 by     2.818331012445050     
Qu       3191 E=      -61.3272460070 steps=  268 RMS= 0.71316E-04 Markov E=    -58.57190595     t=      443.2
 GROUPROTATION> Rotating group COO by    -157.8203585874345     
 GROUPROTATION> Rotating group AMIDE by     174.8188211656586     
 GROUPROTATION> Rotating group CH2CH31 by    -75.10493324104880     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.53387423091378     
Qu       3192 E=      -57.2935069094 steps=  302 RMS= 0.49866E-04 Markov E=    -61.32724601     t=      443.4
 GROUPROTATION> Rotating group COO by    -111.6391570381841     
 GROUPROTATION> Rotating group AMIDE by     129.4593604299554     
 GROUPROTATION> Rotating group CH2CH32 by     19.52857428647265     
Qu       3193 E=      -58.5719068387 steps=  246 RMS= 0.92930E-04 Markov E=    -61.32724601     t=      443.5
 GROUPROTATION> Rotating group COO by     175.6175445969112     
 GROUPROTATION> Rotating group NH2 by     123.9891140573787     
 GROUPROTATION> Rotating group AMIDE by     42.64458228401088     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.3075458928871     
Qu       3194 E=      -62.2580383859 steps=  278 RMS= 0.47063E-04 Markov E=    -61.32724601     t=      443.7
 GROUPROTATION> Rotating group CH2CH31 by     83.67862641985801     
 GROUPROTATION> Rotating group CH2CH32 by    -83.61287584975835     
 GROUPROTATION> Rotating group O2CH2CH3 by     8.973642531182730     
Qu       3195 E=      -60.4373812701 steps=  220 RMS= 0.80524E-04 Markov E=    -62.25803839     t=      443.8
 GROUPROTATION> Rotating group NH2 by    -148.5589311512573     
 GROUPROTATION> Rotating group 2CH2CH3 by    -57.54727380787872     
Qu       3196 E=      -60.6039566403 steps=  231 RMS= 0.87406E-04 Markov E=    -60.43738127     t=      443.9
 GROUPROTATION> Rotating group COO by     156.7583360344005     
 GROUPROTATION> Rotating group NH2 by    -72.26773585861545     
 GROUPROTATION> Rotating group 2CH2CH3 by    -50.92075236138273     
Qu       3197 E=      -63.7701914991 steps=  271 RMS= 0.67194E-04 Markov E=    -60.60395664     t=      444.1
 GROUPROTATION> Rotating group NH2 by     46.46654741061405     
 GROUPROTATION> Rotating group CH2CH31 by    -10.80942947452493     
 GROUPROTATION> Rotating group CH2CH32 by     167.0533355041235     
Qu       3198 E=      -62.7234699757 steps=  241 RMS= 0.32451E-04 Markov E=    -63.77019150     t=      444.2
 GROUPROTATION> Rotating group COO by    -92.66086827097249     
 GROUPROTATION> Rotating group NH2 by     96.07813127562574     
 GROUPROTATION> Rotating group CH2CH32 by     1.005437952560166     
Qu       3199 E=      -63.0699755420 steps=  237 RMS= 0.97444E-04 Markov E=    -63.77019150     t=      444.3
 GROUPROTATION> Rotating group COO by     159.0660315198968     
 GROUPROTATION> Rotating group CH2CH32 by     113.9141570514570     
 GROUPROTATION> Rotating group 2CH2CH3 by    -139.3918137227488     
Qu       3200 E=      -58.0076398087 steps=  257 RMS= 0.98621E-04 Markov E=    -63.06997554     t=      444.5
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -18.19884219988109     
 GROUPROTATION> Rotating group AMIDE by     111.8739127158925     
 GROUPROTATION> Rotating group CH2CH32 by    -134.3310033710668     
Qu       3201 E=      -57.4055112598 steps=  257 RMS= 0.99790E-04 Markov E=    -63.06997554     t=      444.7
 GROUPROTATION> Rotating group COO by     71.94501979969495     
 GROUPROTATION> Rotating group CH2CH32 by     41.17114010311705     
 GROUPROTATION> Rotating group 2CH2CH3 by    -44.33604294878153     
Qu       3202 E=      -63.0699757673 steps=  295 RMS= 0.45929E-04 Markov E=    -63.06997554     t=      444.8
 GROUPROTATION> Rotating group COO by    -25.35720721056088     
Qu       3203 E=      -63.0699748659 steps=  178 RMS= 0.99705E-04 Markov E=    -63.06997577     t=      444.9
 GROUPROTATION> Rotating group AMIDE by    -160.2525308350395     
 GROUPROTATION> Rotating group CH2CH32 by    -89.09217925783078     
 GROUPROTATION> Rotating group 2CH2CH3 by    -76.95951085195971     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.69601075621147     
Qu       3204 E=      -57.4055112614 steps=  274 RMS= 0.67857E-04 Markov E=    -63.06997487     t=      445.1
 GROUPROTATION> Rotating group NH2 by    -158.3338680752271     
 GROUPROTATION> Rotating group AMIDE by     48.63292191548312     
 GROUPROTATION> Rotating group CH2CH31 by     89.67887000773118     
 GROUPROTATION> Rotating group 2CH2CH3 by    -110.9610638850699     
Qu       3205 E=      -60.0752338016 steps=  217 RMS= 0.64217E-04 Markov E=    -63.06997487     t=      445.2
 GROUPROTATION> Rotating group COO by     97.35730406458262     
 GROUPROTATION> Rotating group CH2CH32 by    -22.78869830672673     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.60271782063106     
Qu       3206 E=      -63.0699752178 steps=  239 RMS= 0.75951E-04 Markov E=    -63.06997487     t=      445.3
 GROUPROTATION> Rotating group COO by     42.32986494463864     
 GROUPROTATION> Rotating group AMIDE by    -171.1831439023938     
 GROUPROTATION> Rotating group CH2CH32 by     161.4814079988521     
Qu       3207 E=      -59.4929535448 steps=  222 RMS= 0.58409E-04 Markov E=    -63.06997522     t=      445.5
 GROUPROTATION> Rotating group COO by    -126.9988334630085     
 GROUPROTATION> Rotating group CH2CH32 by    -44.80767221608681     
Qu       3208 E=      -63.0699757676 steps=  243 RMS= 0.34076E-04 Markov E=    -63.06997522     t=      445.6
 GROUPROTATION> Rotating group COO by    -46.61211194127490     
 GROUPROTATION> Rotating group NH2 by    -152.8805369926242     
 GROUPROTATION> Rotating group AMIDE by     6.162059174448302     
 GROUPROTATION> Rotating group CH2CH31 by     77.26905698648258     
Qu       3209 E=      -63.0028011965 steps=  237 RMS= 0.67845E-04 Markov E=    -63.06997577     t=      445.7
 GROUPROTATION> Rotating group COO by     64.30162525027114     
 GROUPROTATION> Rotating group NH2 by    -46.95320662615644     
 GROUPROTATION> Rotating group CH2CH32 by    -163.8885654951523     
Qu       3210 E=      -62.3814038690 steps=  229 RMS= 0.97895E-04 Markov E=    -63.00280120     t=      445.9
 GROUPROTATION> Rotating group AMIDE by    -139.3641060748142     
 GROUPROTATION> Rotating group 2CH2CH3 by    -105.6953699071740     
Qu       3211 E=      -58.2806395014 steps=  228 RMS= 0.54746E-04 Markov E=    -63.00280120     t=      446.0
 GROUPROTATION> Rotating group NH2 by     72.91511888614407     
 GROUPROTATION> Rotating group AMIDE by    -143.0954716418908     
 GROUPROTATION> Rotating group CH2CH31 by     6.483373819932994     
 GROUPROTATION> Rotating group CH2CH32 by     14.60941089508598     
 GROUPROTATION> Rotating group 2CH2CH3 by     77.58641862397522     
Qu       3212 E=      -59.2004710044 steps=  292 RMS= 0.82555E-04 Markov E=    -63.00280120     t=      446.2
 GROUPROTATION> Rotating group COO by    0.4740165361519955     
 GROUPROTATION> Rotating group NH2 by    -85.12288721381726     
 GROUPROTATION> Rotating group 2CH2CH3 by    -143.7540502629442     
 GROUPROTATION> Rotating group O2CH2CH3 by     24.44164442447907     
Qu       3213 E=      -60.7146424299 steps=  231 RMS= 0.90615E-04 Markov E=    -63.00280120     t=      446.3
 GROUPROTATION> Rotating group NH2 by    -28.90885263643803     
 GROUPROTATION> Rotating group AMIDE by     95.26268641485686     
Qu       3214 E=      -63.0028011914 steps=  245 RMS= 0.69411E-04 Markov E=    -63.00280120     t=      446.4
 GROUPROTATION> Rotating group COO by    -49.57935231709144     
 GROUPROTATION> Rotating group 2CH2CH3 by    -166.4898517636573     
Qu       3215 E=      -59.0270924387 steps=  226 RMS= 0.59941E-04 Markov E=    -63.00280119     t=      446.5
 GROUPROTATION> Rotating group COO by    -81.00148166549161     
 GROUPROTATION> Rotating group AMIDE by     82.43241411145424     
Qu       3216 E=      -63.0028011069 steps=  256 RMS= 0.77014E-04 Markov E=    -63.00280119     t=      446.7
 GROUPROTATION> Rotating group CH2CH31 by    -114.1141551680657     
 GROUPROTATION> Rotating group CH2CH32 by     132.3340120164411     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.60408013990512     
Qu       3217 E=      -61.4382452843 steps=  257 RMS= 0.49307E-04 Markov E=    -63.00280111     t=      446.8
 GROUPROTATION> Rotating group NH2 by     13.55914977622001     
 GROUPROTATION> Rotating group CH2CH32 by     110.5224408099339     
 GROUPROTATION> Rotating group O2CH2CH3 by     28.83970762892066     
Qu       3218 E=      -60.3542078707 steps=  230 RMS= 0.64292E-04 Markov E=    -63.00280111     t=      447.0
 GROUPROTATION> Rotating group COO by     158.1438556337735     
 GROUPROTATION> Rotating group NH2 by     93.15694571890451     
 GROUPROTATION> Rotating group AMIDE by     120.7151789746976     
Qu       3219 E=      -59.6668952334 steps=  246 RMS= 0.49520E-04 Markov E=    -63.00280111     t=      447.1
 GROUPROTATION> Rotating group COO by     51.64763079916241     
 GROUPROTATION> Rotating group CH2CH32 by     10.55198976394550     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.797819560638329     
Qu       3220 E=      -63.0028011973 steps=  222 RMS= 0.24546E-04 Markov E=    -63.00280111     t=      447.2
 GROUPROTATION> Rotating group COO by    -40.85632547236533     
 GROUPROTATION> Rotating group NH2 by     31.10444691808431     
Qu       3221 E=      -63.0028003267 steps=  207 RMS= 0.72188E-04 Markov E=    -63.00280120     t=      447.3
 GROUPROTATION> Rotating group COO by     127.6164729042898     
 GROUPROTATION> Rotating group AMIDE by    -96.13895427331269     
 GROUPROTATION> Rotating group CH2CH32 by    -39.62711615236258     
Qu       3222 E=      -63.0028008754 steps=  284 RMS= 0.98730E-04 Markov E=    -63.00280033     t=      447.5
 GROUPROTATION> Rotating group COO by    -11.58657849928812     
 GROUPROTATION> Rotating group CH2CH31 by    -87.83563095547912     
Qu       3223 E=      -63.7701915005 steps=  233 RMS= 0.47859E-04 Markov E=    -63.00280088     t=      447.6
 GROUPROTATION> Rotating group COO by    -127.7670180747987     
 GROUPROTATION> Rotating group NH2 by     52.42865867896359     
 GROUPROTATION> Rotating group CH2CH31 by     4.615602162356636     
 GROUPROTATION> Rotating group CH2CH32 by     30.71140259966504     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.31812057096783     
Qu       3224 E=      -63.7701918256 steps=  228 RMS= 0.38556E-04 Markov E=    -63.77019150     t=      447.7
 GROUPROTATION> Rotating group COO by     91.07361820548955     
 GROUPROTATION> Rotating group NH2 by     81.32484692521160     
 GROUPROTATION> Rotating group CH2CH31 by    -107.2107240618067     
 GROUPROTATION> Rotating group CH2CH32 by    -140.6623635158020     
Qu       3225 E=      -61.6564516228 steps=  248 RMS= 0.13097E-04 Markov E=    -63.77019183     t=      447.9
 GROUPROTATION> Rotating group COO by    -4.817686609777816     
 GROUPROTATION> Rotating group CH2CH31 by     166.3435081006551     
 GROUPROTATION> Rotating group CH2CH32 by    -44.60773012377007     
Qu       3226 E=      -63.0028011971 steps=  238 RMS= 0.38044E-04 Markov E=    -63.77019183     t=      448.0
 GROUPROTATION> Rotating group COO by    -112.0708538851534     
 GROUPROTATION> Rotating group NH2 by    -127.6417824308096     
 GROUPROTATION> Rotating group AMIDE by     47.71089864189850     
 GROUPROTATION> Rotating group CH2CH31 by    -84.10116046015800     
 GROUPROTATION> Rotating group 2CH2CH3 by     112.7095769937355     
 GROUPROTATION> Rotating group O2CH2CH3 by    -87.10317171812800     
Qu       3227 E=      -63.4083067711 steps=  318 RMS= 0.66114E-04 Markov E=    -63.77019183     t=      448.2
 GROUPROTATION> Rotating group COO by     73.99234862245899     
 GROUPROTATION> Rotating group NH2 by    -100.3464982032030     
 GROUPROTATION> Rotating group AMIDE by     97.95337919798860     
 GROUPROTATION> Rotating group CH2CH32 by    -2.947252356713068     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.45713823537352     
Qu       3228 E=      -61.6490008144 steps=  336 RMS= 0.88074E-04 Markov E=    -63.77019183     t=      448.4
 GROUPROTATION> Rotating group COO by     66.65197275118531     
 GROUPROTATION> Rotating group NH2 by    -82.96563871437837     
 GROUPROTATION> Rotating group CH2CH31 by    -88.67511117798813     
 GROUPROTATION> Rotating group CH2CH32 by     33.33197574482819     
 GROUPROTATION> Rotating group 2CH2CH3 by    -119.6293242984098     
 GROUPROTATION> Rotating group O2CH2CH3 by     71.81496119746471     
Qu       3229 E=      -60.6462253740 steps=  372 RMS= 0.72149E-04 Markov E=    -63.77019183     t=      448.6
 GROUPROTATION> Rotating group COO by    -29.68350677079462     
 GROUPROTATION> Rotating group AMIDE by    -168.9880286283782     
 GROUPROTATION> Rotating group CH2CH32 by     76.29503290577226     
 GROUPROTATION> Rotating group O2CH2CH3 by   -0.4713026603358016     
Qu       3230 E=      -60.6897927621 steps=  220 RMS= 0.39765E-04 Markov E=    -63.77019183     t=      448.7
 GROUPROTATION> Rotating group COO by     168.0828378971081     
 GROUPROTATION> Rotating group NH2 by    -12.83338082559544     
 GROUPROTATION> Rotating group AMIDE by     26.03587061337333     
 GROUPROTATION> Rotating group CH2CH31 by    -27.51714532236527     
 GROUPROTATION> Rotating group 2CH2CH3 by     97.46206608026603     
 GROUPROTATION> Rotating group O2CH2CH3 by    -44.29938400939321     
Qu       3231 E=      -60.6897923080 steps=  297 RMS= 0.88949E-04 Markov E=    -60.68979276     t=      448.9
 GROUPROTATION> Rotating group COO by    -150.9821101398641     
Qu       3232 E=      -60.6897923193 steps=  183 RMS= 0.99615E-04 Markov E=    -60.68979231     t=      449.0
 GROUPROTATION> Rotating group NH2 by    -129.8831772920987     
 GROUPROTATION> Rotating group AMIDE by     14.73542705386943     
 GROUPROTATION> Rotating group CH2CH32 by     17.25443283013878     
Qu       3233 E=      -60.5854698150 steps=  198 RMS= 0.69454E-04 Markov E=    -60.68979232     t=      449.1
 GROUPROTATION> Rotating group COO by    -106.6351880599404     
 GROUPROTATION> Rotating group NH2 by     72.46741223817136     
 GROUPROTATION> Rotating group AMIDE by     20.39838350171388     
 GROUPROTATION> Rotating group CH2CH31 by     8.832747404544001     
 GROUPROTATION> Rotating group CH2CH32 by     93.41349513692056     
 GROUPROTATION> Rotating group O2CH2CH3 by    -74.46606963113757     
Qu       3234 E=      -58.0215321718 steps=  256 RMS= 0.93651E-04 Markov E=    -60.58546981     t=      449.3
 GROUPROTATION> Rotating group NH2 by    -167.0027649662387     
Qu       3235 E=      -59.4929540205 steps=  205 RMS= 0.88373E-04 Markov E=    -60.58546981     t=      449.4
 GROUPROTATION> Rotating group NH2 by     91.03762514632062     
 GROUPROTATION> Rotating group AMIDE by    -139.0529197732603     
 GROUPROTATION> Rotating group 2CH2CH3 by     68.54472774612002     
Qu       3236 E=      -63.1438189136 steps=  289 RMS= 0.93656E-04 Markov E=    -59.49295402     t=      449.5
 GROUPROTATION> Rotating group COO by     177.0112739229923     
 GROUPROTATION> Rotating group NH2 by     157.2431395905926     
 GROUPROTATION> Rotating group CH2CH32 by    -17.53042119457927     
 GROUPROTATION> Rotating group 2CH2CH3 by    -150.3040873889995     
Qu       3237 E=      -58.6633194404 steps=  232 RMS= 0.63181E-04 Markov E=    -63.14381891     t=      449.7
 GROUPROTATION> Rotating group CH2CH31 by     61.84991757951172     
 GROUPROTATION> Rotating group CH2CH32 by     155.1734935698443     
Qu       3238 E=      -62.7610914323 steps=  237 RMS= 0.77088E-04 Markov E=    -63.14381891     t=      449.8
 GROUPROTATION> Rotating group NH2 by    -167.3815742252508     
 GROUPROTATION> Rotating group O2CH2CH3 by     97.34475717622708     
Qu       3239 E=      -60.9863349562 steps=  259 RMS= 0.64149E-04 Markov E=    -62.76109143     t=      449.9
 GROUPROTATION> Rotating group CH2CH31 by     122.3023010210033     
 GROUPROTATION> Rotating group CH2CH32 by     10.46784745628601     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.07592607042301     
 GROUPROTATION> Rotating group O2CH2CH3 by    -65.66422514753737     
Qu       3240 E=      -57.9889786325 steps=  316 RMS= 0.90106E-04 Markov E=    -62.76109143     t=      450.1
 GROUPROTATION> Rotating group COO by     152.4285105929576     
 GROUPROTATION> Rotating group NH2 by    -85.91292689919882     
 GROUPROTATION> Rotating group AMIDE by     13.27246927466403     
Qu       3241 E=      -61.6897089729 steps=  246 RMS= 0.69246E-04 Markov E=    -62.76109143     t=      450.3
 GROUPROTATION> Rotating group COO by     35.18409484720021     
 GROUPROTATION> Rotating group AMIDE by    -94.54163913976393     
 GROUPROTATION> Rotating group CH2CH32 by    -171.9470871188238     
Qu       3242 E=      -59.6733792669 steps=  293 RMS= 0.57898E-04 Markov E=    -61.68970897     t=      450.4
 GROUPROTATION> Rotating group AMIDE by    -140.8297985981178     
 GROUPROTATION> Rotating group CH2CH31 by     121.0643755198620     
Qu       3243 E=      -58.8495045747 steps=  239 RMS= 0.47860E-04 Markov E=    -61.68970897     t=      450.6
 GROUPROTATION> Rotating group COO by    -152.3882598142095     
 GROUPROTATION> Rotating group NH2 by     55.43006861213716     
 GROUPROTATION> Rotating group AMIDE by     143.3106767370411     
 GROUPROTATION> Rotating group CH2CH31 by    -41.03891561694650     
 GROUPROTATION> Rotating group CH2CH32 by    -148.8412622197190     
Qu       3244 E=      -62.3200124290 steps=  226 RMS= 0.57101E-04 Markov E=    -58.84950457     t=      450.7
 GROUPROTATION> Rotating group NH2 by     61.31079017176491     
 GROUPROTATION> Rotating group CH2CH31 by     61.97527266384436     
Qu       3245 E=      -61.9911841962 steps=  252 RMS= 0.77184E-04 Markov E=    -62.32001243     t=      450.8
 GROUPROTATION> Rotating group COO by     63.60004054015614     
 GROUPROTATION> Rotating group NH2 by    -80.33785989422448     
 GROUPROTATION> Rotating group CH2CH31 by     27.75568731392983     
 GROUPROTATION> Rotating group CH2CH32 by    -127.9674978065170     
Qu       3246 E=      -63.4083072038 steps=  233 RMS= 0.85251E-04 Markov E=    -61.99118420     t=      451.0
 GROUPROTATION> Rotating group 2CH2CH3 by    -65.62108733334544     
Qu       3247 E=      -61.9716889507 steps=  225 RMS= 0.87301E-04 Markov E=    -63.40830720     t=      451.1
 GROUPROTATION> Rotating group AMIDE by     45.33719820722472     
 GROUPROTATION> Rotating group CH2CH31 by    -78.66944246164023     
Qu       3248 E=      -63.4089889178 steps=  254 RMS= 0.43966E-04 Markov E=    -63.40830720     t=      451.2
 GROUPROTATION> Rotating group NH2 by     78.75245668720011     
 GROUPROTATION> Rotating group CH2CH31 by    -150.9507207929283     
 GROUPROTATION> Rotating group CH2CH32 by    -144.9807626644532     
Qu       3249 E=      -60.5567185216 steps=  229 RMS= 0.81058E-04 Markov E=    -63.40898892     t=      451.4
 GROUPROTATION> Rotating group NH2 by    -159.0324810749563     
 GROUPROTATION> Rotating group AMIDE by    -2.296293112197487     
 GROUPROTATION> Rotating group CH2CH32 by    -90.52906775765042     
Qu       3250 E=      -61.6897095575 steps=  262 RMS= 0.46785E-04 Markov E=    -63.40898892     t=      451.5
Acceptance ratio for previous     50 steps=  0.5000  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     35.46315232529489     
 GROUPROTATION> Rotating group CH2CH31 by    -39.14244186307564     
Qu       3251 E=      -63.4089886795 steps=  218 RMS= 0.86948E-04 Markov E=    -63.40898892     t=      451.6
 GROUPROTATION> Rotating group COO by     164.1068549458959     
 GROUPROTATION> Rotating group NH2 by     27.02331861183721     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.6880059289860     
Qu       3252 E=      -60.7146416421 steps=  299 RMS= 0.66464E-04 Markov E=    -63.40898868     t=      451.8
Qu       3253 E=      -60.7146416421 steps=    0 RMS= 0.66464E-04 Markov E=    -60.71464164     t=      451.8
 GROUPROTATION> Rotating group COO by     65.28668429367737     
 GROUPROTATION> Rotating group NH2 by    -75.67084267746098     
 GROUPROTATION> Rotating group CH2CH32 by    -7.101507914996059     
 GROUPROTATION> Rotating group 2CH2CH3 by     67.86272809948971     
Qu       3254 E=      -62.3109241332 steps=  322 RMS= 0.89419E-04 Markov E=    -60.71464164     t=      452.0
 GROUPROTATION> Rotating group COO by     41.89765904734067     
 GROUPROTATION> Rotating group NH2 by    -104.1633242402196     
 GROUPROTATION> Rotating group AMIDE by     79.24725852183376     
 GROUPROTATION> Rotating group CH2CH31 by    -120.2649334325210     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.13066198426405     
 GROUPROTATION> Rotating group O2CH2CH3 by     95.85230053329046     
Qu       3255 E=      -61.7474176833 steps=  329 RMS= 0.77011E-04 Markov E=    -62.31092413     t=      452.2
 GROUPROTATION> Rotating group NH2 by     37.72229392064227     
 GROUPROTATION> Rotating group CH2CH32 by    -109.1863936619941     
Qu       3256 E=      -58.6062560936 steps=  209 RMS= 0.55192E-04 Markov E=    -61.74741768     t=      452.3
 GROUPROTATION> Rotating group COO by     43.25975178243553     
 GROUPROTATION> Rotating group NH2 by     104.2056891430243     
 GROUPROTATION> Rotating group CH2CH32 by    -173.1020237272629     
 GROUPROTATION> Rotating group O2CH2CH3 by     95.93623919480480     
Qu       3257 E=      -56.0485803984 steps=  264 RMS= 0.54639E-04 Markov E=    -61.74741768     t=      452.4
 GROUPROTATION> Rotating group COO by    -16.46617226577562     
Qu       3258 E=      -61.7474176579 steps=  175 RMS= 0.77059E-04 Markov E=    -61.74741768     t=      452.5
 GROUPROTATION> Rotating group NH2 by     144.3484145267799     
 GROUPROTATION> Rotating group CH2CH32 by     41.45559744016618     
Qu       3259 E=      -60.5535715625 steps=  201 RMS= 0.97874E-04 Markov E=    -61.74741766     t=      452.6
 GROUPROTATION> Rotating group NH2 by     166.7905213029325     
 GROUPROTATION> Rotating group CH2CH31 by     20.18574519204817     
 GROUPROTATION> Rotating group O2CH2CH3 by    -169.7346068467111     
Qu       3260 E=      -57.6065845225 steps=  266 RMS= 0.81461E-04 Markov E=    -60.55357156     t=      452.8
 GROUPROTATION> Rotating group COO by     169.7033070187395     
 GROUPROTATION> Rotating group CH2CH31 by     29.88986371246675     
 GROUPROTATION> Rotating group CH2CH32 by    -123.0041415014209     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.9035501157105     
Qu       3261 E=      -48.5386322966 steps=  259 RMS= 0.50909E-04 Markov E=    -60.55357156     t=      452.9
 GROUPROTATION> Rotating group COO by     8.929556389351774     
Qu       3262 E=      -60.5535715585 steps=  168 RMS= 0.88564E-04 Markov E=    -60.55357156     t=      453.0
 GROUPROTATION> Rotating group COO by    -115.1669264103779     
 GROUPROTATION> Rotating group NH2 by    -157.2133811530524     
 GROUPROTATION> Rotating group AMIDE by    -7.040204750264081     
 GROUPROTATION> Rotating group CH2CH32 by     178.1565875869161     
Qu       3263 E=      -58.6062566739 steps=  291 RMS= 0.67214E-04 Markov E=    -60.55357156     t=      453.2
 GROUPROTATION> Rotating group COO by     79.88414984155716     
 GROUPROTATION> Rotating group NH2 by    -25.61460501869038     
 GROUPROTATION> Rotating group CH2CH31 by     153.3597302125928     
 GROUPROTATION> Rotating group CH2CH32 by    -142.5811316258423     
 GROUPROTATION> Rotating group O2CH2CH3 by     88.78995346284722     
Qu       3264 E=      -58.2477613327 steps=  289 RMS= 0.69369E-04 Markov E=    -60.55357156     t=      453.4
 GROUPROTATION> Rotating group NH2 by    -99.88876924688125     
Qu       3265 E=      -61.7474174275 steps=  194 RMS= 0.93944E-04 Markov E=    -60.55357156     t=      453.5
 GROUPROTATION> Rotating group COO by    -38.54785667289725     
 GROUPROTATION> Rotating group NH2 by    -85.41073019830917     
 GROUPROTATION> Rotating group CH2CH32 by    -132.9239365263865     
 GROUPROTATION> Rotating group 2CH2CH3 by    -36.84488797453379     
 GROUPROTATION> Rotating group O2CH2CH3 by     153.5949573942858     
Qu       3266 E=      -57.0976017792 steps=  311 RMS= 0.91250E-04 Markov E=    -61.74741743     t=      453.7
 GROUPROTATION> Rotating group NH2 by    -40.36347907954811     
 GROUPROTATION> Rotating group AMIDE by     40.39934809893175     
 GROUPROTATION> Rotating group O2CH2CH3 by     64.56596057342196     
Qu       3267 E=      -61.7474176870 steps=  280 RMS= 0.54221E-04 Markov E=    -61.74741743     t=      453.8
 GROUPROTATION> Rotating group NH2 by     127.9755069772185     
 GROUPROTATION> Rotating group CH2CH31 by     67.08471324896820     
Qu       3268 E=      -59.6668952337 steps=  234 RMS= 0.63777E-04 Markov E=    -61.74741769     t=      453.9
 GROUPROTATION> Rotating group COO by     114.0526847595690     
 GROUPROTATION> Rotating group CH2CH32 by     48.28603027098271     
Qu       3269 E=      -61.7474180635 steps=  221 RMS= 0.46645E-04 Markov E=    -61.74741769     t=      454.1
 GROUPROTATION> Rotating group COO by     135.5126473625043     
 GROUPROTATION> Rotating group NH2 by    -42.33808958358246     
 GROUPROTATION> Rotating group O2CH2CH3 by    -43.81313740884508     
Qu       3270 E=      -61.7474176864 steps=  264 RMS= 0.80656E-04 Markov E=    -61.74741806     t=      454.2
 GROUPROTATION> Rotating group AMIDE by    -171.2720538791273     
Qu       3271 E=      -63.7701914353 steps=  208 RMS= 0.57315E-04 Markov E=    -61.74741769     t=      454.3
 GROUPROTATION> Rotating group NH2 by     34.98078576837431     
 GROUPROTATION> Rotating group CH2CH32 by    -134.4286024676274     
 GROUPROTATION> Rotating group 2CH2CH3 by    -104.1460500209035     
Qu       3272 E=      -52.3343908281 steps=  256 RMS= 0.38187E-04 Markov E=    -63.77019144     t=      454.5
 GROUPROTATION> Rotating group COO by    -47.28401404046296     
 GROUPROTATION> Rotating group NH2 by    -88.23805063189688     
 GROUPROTATION> Rotating group CH2CH32 by    -70.10307214993252     
Qu       3273 E=      -61.0995695483 steps=  235 RMS= 0.45069E-04 Markov E=    -63.77019144     t=      454.6
 GROUPROTATION> Rotating group COO by    -159.7539041468618     
 GROUPROTATION> Rotating group NH2 by     52.96287921006292     
 GROUPROTATION> Rotating group 2CH2CH3 by    -74.78137529181201     
 GROUPROTATION> Rotating group O2CH2CH3 by    -61.97614259025971     
Qu       3274 E=      -58.4418364916 steps=  258 RMS= 0.54149E-04 Markov E=    -63.77019144     t=      454.7
 GROUPROTATION> Rotating group NH2 by    -176.7494680322679     
 GROUPROTATION> Rotating group AMIDE by    -5.017165074439511     
 GROUPROTATION> Rotating group CH2CH32 by     101.1592123516733     
Qu       3275 E=      -63.1438184224 steps=  224 RMS= 0.47268E-04 Markov E=    -63.77019144     t=      454.9
 GROUPROTATION> Rotating group COO by     165.0532925623205     
 GROUPROTATION> Rotating group NH2 by    -15.60895433941359     
 GROUPROTATION> Rotating group CH2CH32 by     112.8247244512621     
 GROUPROTATION> Rotating group O2CH2CH3 by    -178.6349174980545     
Qu       3276 E=      -58.0797463428 steps=  241 RMS= 0.42951E-04 Markov E=    -63.14381842     t=      455.0
 GROUPROTATION> Rotating group COO by     68.49169100211219     
 GROUPROTATION> Rotating group NH2 by    -68.73364616754667     
 GROUPROTATION> Rotating group CH2CH31 by     62.75043890654596     
 GROUPROTATION> Rotating group 2CH2CH3 by     155.6162349659466     
 GROUPROTATION> Rotating group O2CH2CH3 by     123.0762331411956     
Qu       3277 E=      -59.0136712983 steps=  380 RMS= 0.60379E-04 Markov E=    -63.14381842     t=      455.2
 GROUPROTATION> Rotating group NH2 by     171.0365672395342     
 GROUPROTATION> Rotating group CH2CH31 by    -31.84600425590738     
 GROUPROTATION> Rotating group CH2CH32 by    -93.72052753074044     
 GROUPROTATION> Rotating group 2CH2CH3 by     155.4300845958543     
Qu       3278 E=      -63.7701915007 steps=  239 RMS= 0.63730E-04 Markov E=    -59.01367130     t=      455.4
 GROUPROTATION> Rotating group NH2 by     29.89356241578258     
 GROUPROTATION> Rotating group AMIDE by    -152.1467454063686     
 GROUPROTATION> Rotating group CH2CH31 by    -9.879545332642934     
Qu       3279 E=      -61.7474176875 steps=  225 RMS= 0.27531E-04 Markov E=    -63.77019150     t=      455.5
 GROUPROTATION> Rotating group COO by     122.8604462662178     
 GROUPROTATION> Rotating group NH2 by     26.97179066839887     
 GROUPROTATION> Rotating group AMIDE by    -138.0636249783412     
 GROUPROTATION> Rotating group CH2CH31 by    -61.76631959199480     
Qu       3280 E=      -61.7474181064 steps=  246 RMS= 0.67135E-04 Markov E=    -63.77019150     t=      455.6
 GROUPROTATION> Rotating group COO by    -106.6652364652388     
 GROUPROTATION> Rotating group 2CH2CH3 by     156.4136601030554     
 GROUPROTATION> Rotating group O2CH2CH3 by    -76.93061387430483     
Qu       3281 E=      -61.2238430695 steps=  314 RMS= 0.55952E-04 Markov E=    -63.77019150     t=      455.8
 GROUPROTATION> Rotating group NH2 by     168.3521316019452     
 GROUPROTATION> Rotating group 2CH2CH3 by     15.17616922308832     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.26717547093631     
Qu       3282 E=      -60.5499826755 steps=  297 RMS= 0.41464E-04 Markov E=    -63.77019150     t=      456.0
 GROUPROTATION> Rotating group COO by    -101.2669302907319     
 GROUPROTATION> Rotating group CH2CH32 by    -79.86080957891582     
 GROUPROTATION> Rotating group O2CH2CH3 by    -128.7958597944391     
Qu       3283 E=      -58.7295824882 steps=  249 RMS= 0.46940E-04 Markov E=    -63.77019150     t=      456.1
 GROUPROTATION> Rotating group COO by     108.9610166001191     
 GROUPROTATION> Rotating group NH2 by     78.81323989913872     
 GROUPROTATION> Rotating group CH2CH31 by     61.28320834299505     
Qu       3284 E=      -62.3109246514 steps=  260 RMS= 0.34778E-04 Markov E=    -63.77019150     t=      456.3
 GROUPROTATION> Rotating group NH2 by    -54.21349961095213     
 GROUPROTATION> Rotating group CH2CH31 by     16.94148518049105     
 GROUPROTATION> Rotating group 2CH2CH3 by    -1.921452067396392     
 GROUPROTATION> Rotating group O2CH2CH3 by     49.27070793263056     
Qu       3285 E=      -62.3109246515 steps=  240 RMS= 0.34535E-04 Markov E=    -62.31092465     t=      456.4
 GROUPROTATION> Rotating group COO by     143.9402527973390     
 GROUPROTATION> Rotating group NH2 by    9.3101267993680459E-002
 GROUPROTATION> Rotating group CH2CH31 by    -58.12833459114790     
 GROUPROTATION> Rotating group 2CH2CH3 by    -157.2131244613956     
Qu       3286 E=      -57.9439086302 steps=  255 RMS= 0.93090E-04 Markov E=    -62.31092465     t=      456.6
 GROUPROTATION> Rotating group COO by    -76.90479709600766     
 GROUPROTATION> Rotating group NH2 by    -151.0753800232146     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.41982529400983     
Qu       3287 E=      -63.0028011972 steps=  251 RMS= 0.39083E-04 Markov E=    -62.31092465     t=      456.7
 GROUPROTATION> Rotating group COO by    -124.6607786202719     
 GROUPROTATION> Rotating group NH2 by    -166.1277894097179     
 GROUPROTATION> Rotating group AMIDE by     167.3932336879357     
Qu       3288 E=      -60.7794906055 steps=  203 RMS= 0.97812E-04 Markov E=    -63.00280120     t=      456.8
 GROUPROTATION> Rotating group AMIDE by    -144.1227616361749     
 GROUPROTATION> Rotating group CH2CH32 by     104.1462799987020     
Qu       3289 E=      -58.2378214238 steps=  233 RMS= 0.28747E-04 Markov E=    -63.00280120     t=      456.9
 GROUPROTATION> Rotating group CH2CH31 by    -27.45246183574584     
 GROUPROTATION> Rotating group CH2CH32 by     28.81637932473144     
Qu       3290 E=      -63.0028004395 steps=  213 RMS= 0.86859E-04 Markov E=    -63.00280120     t=      457.0
 GROUPROTATION> Rotating group NH2 by     66.93527872406557     
 GROUPROTATION> Rotating group AMIDE by     145.6279737373635     
 GROUPROTATION> Rotating group CH2CH31 by     52.75271427201220     
 GROUPROTATION> Rotating group CH2CH32 by    -163.6528859206367     
Qu       3291 E=      -58.8495053395 steps=  278 RMS= 0.94182E-04 Markov E=    -63.00280044     t=      457.2
 GROUPROTATION> Rotating group CH2CH32 by     70.25631143368771     
Qu       3292 E=      -60.3542073612 steps=  199 RMS= 0.89269E-04 Markov E=    -63.00280044     t=      457.3
 GROUPROTATION> Rotating group COO by    -33.38957240770960     
 GROUPROTATION> Rotating group AMIDE by     18.16995380522169     
Qu       3293 E=      -60.3542076726 steps=  201 RMS= 0.96528E-04 Markov E=    -60.35420736     t=      457.4
 GROUPROTATION> Rotating group COO by    -7.625614781865889     
 GROUPROTATION> Rotating group AMIDE by     92.60721133676159     
 GROUPROTATION> Rotating group CH2CH31 by    -27.38000579294885     
 GROUPROTATION> Rotating group CH2CH32 by     162.7656501490845     
Qu       3294 E=      -60.2314911054 steps=  271 RMS= 0.82968E-04 Markov E=    -60.35420767     t=      457.6
 GROUPROTATION> Rotating group NH2 by     8.990069664004947     
 GROUPROTATION> Rotating group AMIDE by    -153.1964357333972     
 GROUPROTATION> Rotating group O2CH2CH3 by    -3.067507270249494     
Qu       3295 E=      -62.3814037523 steps=  212 RMS= 0.68492E-04 Markov E=    -60.23149111     t=      457.7
 GROUPROTATION> Rotating group COO by     162.2140917100584     
 GROUPROTATION> Rotating group NH2 by     97.82768437510246     
 GROUPROTATION> Rotating group AMIDE by     101.1290544669813     
 GROUPROTATION> Rotating group CH2CH31 by    -82.80430021485596     
Qu       3296 E=      -59.9513123347 steps=  260 RMS= 0.51020E-04 Markov E=    -62.38140375     t=      457.8
 GROUPROTATION> Rotating group CH2CH32 by    -17.15297559021739     
 GROUPROTATION> Rotating group 2CH2CH3 by    -13.02549039272854     
 GROUPROTATION> Rotating group O2CH2CH3 by     12.33200711278458     
Qu       3297 E=      -59.9513123350 steps=  219 RMS= 0.25891E-04 Markov E=    -59.95131233     t=      458.0
 GROUPROTATION> Rotating group COO by    -21.34051923531074     
 GROUPROTATION> Rotating group CH2CH31 by     40.08785559554964     
 GROUPROTATION> Rotating group CH2CH32 by     97.40349898569350     
Qu       3298 E=      -63.0699752196 steps=  240 RMS= 0.60100E-04 Markov E=    -59.95131234     t=      458.1
 GROUPROTATION> Rotating group COO by    -174.0761248402482     
 GROUPROTATION> Rotating group AMIDE by    -168.3674024035754     
 GROUPROTATION> Rotating group O2CH2CH3 by     105.0142322564305     
Qu       3299 E=      -58.1222302663 steps=  250 RMS= 0.73924E-04 Markov E=    -63.06997522     t=      458.2
 GROUPROTATION> Rotating group AMIDE by    -10.24573695314112     
Qu       3300 E=      -63.0699750840 steps=  218 RMS= 0.62863E-04 Markov E=    -63.06997522     t=      458.4
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -78.94848621248950     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.6226148105678     
 GROUPROTATION> Rotating group O2CH2CH3 by     56.06482337239493     
Qu       3301 E=      -58.4418357969 steps=  266 RMS= 0.45887E-04 Markov E=    -63.06997508     t=      458.5
 GROUPROTATION> Rotating group COO by    -9.320573681209723     
 GROUPROTATION> Rotating group NH2 by     150.2560443345623     
Qu       3302 E=      -64.2312206936 steps=  214 RMS= 0.72373E-04 Markov E=    -63.06997508     t=      458.7
 GROUPROTATION> Rotating group COO by    -82.13271985837667     
 GROUPROTATION> Rotating group NH2 by     113.5349648205400     
 GROUPROTATION> Rotating group AMIDE by     166.6721358072625     
 GROUPROTATION> Rotating group CH2CH32 by    -98.62244598814830     
Qu       3303 E=      -58.6062562180 steps=  227 RMS= 0.28545E-04 Markov E=    -64.23122069     t=      458.8
 GROUPROTATION> Rotating group COO by    -164.8316660785779     
 GROUPROTATION> Rotating group CH2CH32 by     70.92908306509703     
Qu       3304 E=      -63.1438189147 steps=  231 RMS= 0.48983E-04 Markov E=    -64.23122069     t=      458.9
 GROUPROTATION> Rotating group NH2 by     140.8516751416497     
 GROUPROTATION> Rotating group AMIDE by    -134.3509405648151     
 GROUPROTATION> Rotating group CH2CH32 by     177.0180250921257     
Qu       3305 E=      -58.6062566754 steps=  219 RMS= 0.33123E-04 Markov E=    -63.14381891     t=      459.0
 GROUPROTATION> Rotating group NH2 by    -138.9344145014059     
 GROUPROTATION> Rotating group CH2CH31 by    -119.6725509551230     
 GROUPROTATION> Rotating group CH2CH32 by     76.96093199399130     
Qu       3306 E=      -61.6564516221 steps=  260 RMS= 0.71757E-04 Markov E=    -63.14381891     t=      459.2
 GROUPROTATION> Rotating group COO by    -133.8685423692359     
 GROUPROTATION> Rotating group CH2CH31 by     23.10348717968758     
 GROUPROTATION> Rotating group 2CH2CH3 by    -55.16906632791285     
Qu       3307 E=      -63.1438184206 steps=  269 RMS= 0.89720E-04 Markov E=    -63.14381891     t=      459.3
 GROUPROTATION> Rotating group NH2 by     163.0996217468133     
 GROUPROTATION> Rotating group CH2CH31 by    -23.43766368846045     
Qu       3308 E=      -62.7234699740 steps=  230 RMS= 0.87877E-04 Markov E=    -63.14381842     t=      459.5
 GROUPROTATION> Rotating group COO by     124.2101504310824     
 GROUPROTATION> Rotating group NH2 by     92.73658009790913     
Qu       3309 E=      -62.7234703579 steps=  228 RMS= 0.27811E-04 Markov E=    -63.14381842     t=      459.6
 GROUPROTATION> Rotating group CH2CH31 by     46.96995127446595     
 GROUPROTATION> Rotating group 2CH2CH3 by    -59.93162950600289     
Qu       3310 E=      -62.7234703177 steps=  258 RMS= 0.44623E-04 Markov E=    -62.72347036     t=      459.7
 GROUPROTATION> Rotating group COO by    -65.13793073801683     
 GROUPROTATION> Rotating group AMIDE by     144.6521807739687     
Qu       3311 E=      -60.6897926826 steps=  226 RMS= 0.51341E-04 Markov E=    -62.72347032     t=      459.9
 GROUPROTATION> Rotating group COO by     47.96338622736876     
 GROUPROTATION> Rotating group NH2 by    -32.38120386323692     
 GROUPROTATION> Rotating group CH2CH32 by     59.99300227619410     
Qu       3312 E=      -60.6897927620 steps=  251 RMS= 0.37196E-04 Markov E=    -60.68979268     t=      460.0
 GROUPROTATION> Rotating group NH2 by    -107.8190135119778     
 GROUPROTATION> Rotating group AMIDE by     59.74370731832018     
 GROUPROTATION> Rotating group O2CH2CH3 by     137.2433884865418     
Qu       3313 E=      -59.0958303862 steps=  297 RMS= 0.97639E-04 Markov E=    -60.68979276     t=      460.2
 GROUPROTATION> Rotating group NH2 by    -150.1207363069154     
 GROUPROTATION> Rotating group AMIDE by     106.8156308441473     
Qu       3314 E=      -63.1438189155 steps=  244 RMS= 0.22068E-04 Markov E=    -60.68979276     t=      460.3
 GROUPROTATION> Rotating group COO by    -165.0579476320932     
 GROUPROTATION> Rotating group NH2 by    -178.3386012813931     
 GROUPROTATION> Rotating group CH2CH31 by    -175.9114778649420     
 GROUPROTATION> Rotating group CH2CH32 by    -123.8358086153780     
Qu       3315 E=      -60.8110184459 steps=  285 RMS= 0.75298E-04 Markov E=    -63.14381892     t=      460.5
 GROUPROTATION> Rotating group NH2 by    -21.63871558641615     
 GROUPROTATION> Rotating group AMIDE by    -109.6345339362958     
Qu       3316 E=      -60.5854699838 steps=  225 RMS= 0.46109E-04 Markov E=    -63.14381892     t=      460.6
 GROUPROTATION> Rotating group NH2 by    -45.21613216736361     
 GROUPROTATION> Rotating group CH2CH31 by    -33.22393035670702     
 GROUPROTATION> Rotating group CH2CH32 by    -26.44859484748627     
 GROUPROTATION> Rotating group 2CH2CH3 by     73.00952726056960     
 GROUPROTATION> Rotating group O2CH2CH3 by    -32.08247032181072     
Qu       3317 E=      -63.1438189146 steps=  278 RMS= 0.75144E-04 Markov E=    -63.14381892     t=      460.7
 GROUPROTATION> Rotating group CH2CH31 by    -68.64270637754387     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.307858396747590     
Qu       3318 E=      -62.3200122855 steps=  233 RMS= 0.72423E-04 Markov E=    -63.14381891     t=      460.9
 GROUPROTATION> Rotating group CH2CH32 by     110.2454110195799     
 GROUPROTATION> Rotating group O2CH2CH3 by     162.8890892145195     
Qu       3319 E=      -58.0797463414 steps=  242 RMS= 0.93712E-04 Markov E=    -63.14381891     t=      461.0
 GROUPROTATION> Rotating group NH2 by    -96.38041191104475     
Qu       3320 E=      -62.0126172123 steps=  234 RMS= 0.45914E-04 Markov E=    -63.14381891     t=      461.1
 GROUPROTATION> Rotating group COO by     75.21521498456022     
 GROUPROTATION> Rotating group AMIDE by    -68.05084533039089     
 GROUPROTATION> Rotating group CH2CH31 by     16.94314357160313     
Qu       3321 E=      -63.1438188751 steps=  242 RMS= 0.57527E-04 Markov E=    -63.14381891     t=      461.3
 GROUPROTATION> Rotating group COO by     40.76469712872557     
 GROUPROTATION> Rotating group CH2CH32 by    -139.4241735375635     
Qu       3322 E=      -64.2312211316 steps=  220 RMS= 0.92931E-04 Markov E=    -63.14381888     t=      461.4
 GROUPROTATION> Rotating group COO by    -29.85213554380978     
 GROUPROTATION> Rotating group NH2 by    -2.510401244193687     
 GROUPROTATION> Rotating group AMIDE by     50.06834032954497     
Qu       3323 E=      -64.2312211071 steps=  228 RMS= 0.90357E-04 Markov E=    -64.23122113     t=      461.5
 GROUPROTATION> Rotating group COO by    -21.40656088227713     
 GROUPROTATION> Rotating group AMIDE by     162.1290789831092     
 GROUPROTATION> Rotating group CH2CH31 by     116.7185217030162     
 GROUPROTATION> Rotating group CH2CH32 by    -30.53652820137253     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.9838267628774     
Qu       3324 E=      -58.1380551131 steps=  225 RMS= 0.58572E-04 Markov E=    -64.23122111     t=      461.6
 GROUPROTATION> Rotating group COO by     29.11630512911875     
Qu       3325 E=      -64.2312198417 steps=  190 RMS= 0.84945E-04 Markov E=    -64.23122111     t=      461.7
 GROUPROTATION> Rotating group AMIDE by     23.53051895900700     
 GROUPROTATION> Rotating group CH2CH31 by     72.34499848454264     
 GROUPROTATION> Rotating group O2CH2CH3 by     136.0202552978116     
Qu       3326 E=      -61.7018483741 steps=  293 RMS= 0.63800E-04 Markov E=    -64.23121984     t=      461.9
 GROUPROTATION> Rotating group COO by     138.7384654636287     
 GROUPROTATION> Rotating group NH2 by     22.56421913328882     
 GROUPROTATION> Rotating group AMIDE by    -144.2238876400255     
Qu       3327 E=      -61.6490000548 steps=  191 RMS= 0.78928E-04 Markov E=    -64.23121984     t=      462.0
 GROUPROTATION> Rotating group COO by     44.88673781330443     
 GROUPROTATION> Rotating group NH2 by    -3.315430243523583     
 GROUPROTATION> Rotating group AMIDE by    -115.9019296802414     
 GROUPROTATION> Rotating group CH2CH31 by     59.99111401349978     
 GROUPROTATION> Rotating group CH2CH32 by    -117.4218012094881     
 GROUPROTATION> Rotating group O2CH2CH3 by     52.85481921700405     
Qu       3328 E=      -61.0995694744 steps=  273 RMS= 0.79999E-04 Markov E=    -61.64900005     t=      462.2
 GROUPROTATION> Rotating group COO by    -177.5408667587944     
 GROUPROTATION> Rotating group CH2CH32 by     101.3833987627645     
Qu       3329 E=      -64.2312211269 steps=  214 RMS= 0.68963E-04 Markov E=    -61.09956947     t=      462.3
 GROUPROTATION> Rotating group COO by    -110.0256392516700     
 GROUPROTATION> Rotating group CH2CH31 by    -3.181496054008486     
Qu       3330 E=      -64.2312206893 steps=  223 RMS= 0.50159E-04 Markov E=    -64.23122113     t=      462.4
 GROUPROTATION> Rotating group COO by     161.2215312009967     
 GROUPROTATION> Rotating group AMIDE by    -95.58159747351981     
 GROUPROTATION> Rotating group CH2CH31 by    -171.1632734929958     
Qu       3331 E=      -59.3922645089 steps=  249 RMS= 0.71949E-04 Markov E=    -64.23122069     t=      462.6
 GROUPROTATION> Rotating group COO by    -169.6880994712947     
 GROUPROTATION> Rotating group NH2 by     107.1011304058372     
 GROUPROTATION> Rotating group CH2CH31 by    -86.48269355167922     
 GROUPROTATION> Rotating group CH2CH32 by    -25.93853943534269     
Qu       3332 E=      -63.1044423982 steps=  232 RMS= 0.68381E-04 Markov E=    -64.23122069     t=      462.7
 GROUPROTATION> Rotating group COO by     45.58531277237288     
 GROUPROTATION> Rotating group NH2 by     176.7779919002116     
 GROUPROTATION> Rotating group AMIDE by     38.43060617746850     
 GROUPROTATION> Rotating group CH2CH31 by    -152.5077911476475     
Qu       3333 E=      -63.1044420812 steps=  246 RMS= 0.74597E-04 Markov E=    -64.23122069     t=      462.8
 GROUPROTATION> Rotating group CH2CH32 by     49.20441461839790     
Qu       3334 E=      -64.2312206949 steps=  234 RMS= 0.41258E-04 Markov E=    -64.23122069     t=      463.0
 GROUPROTATION> Rotating group CH2CH32 by    -87.62445354110541     
 GROUPROTATION> Rotating group 2CH2CH3 by     121.4999903774765     
 GROUPROTATION> Rotating group O2CH2CH3 by     72.88035409450715     
Qu       3335 E=      -59.7983371860 steps=  254 RMS= 0.72444E-04 Markov E=    -64.23122069     t=      463.1
 GROUPROTATION> Rotating group NH2 by     29.17050939371630     
 GROUPROTATION> Rotating group 2CH2CH3 by    -113.0205068604474     
Qu       3336 E=      -59.0529250991 steps=  212 RMS= 0.49275E-04 Markov E=    -64.23122069     t=      463.2
 GROUPROTATION> Rotating group COO by    -45.81504744262261     
 GROUPROTATION> Rotating group AMIDE by     136.5364796832267     
 GROUPROTATION> Rotating group CH2CH32 by    -46.00415086571586     
 GROUPROTATION> Rotating group O2CH2CH3 by     176.6972739731868     
Qu       3337 E=      -57.6065845232 steps=  300 RMS= 0.75720E-04 Markov E=    -64.23122069     t=      463.4
 GROUPROTATION> Rotating group NH2 by    -102.6965094142198     
 GROUPROTATION> Rotating group AMIDE by    -172.5883239461377     
 GROUPROTATION> Rotating group CH2CH31 by     61.34702759844519     
Qu       3338 E=      -59.6668952009 steps=  256 RMS= 0.92953E-04 Markov E=    -64.23122069     t=      463.5
 GROUPROTATION> Rotating group CH2CH32 by    0.4677451041984826     
Qu       3339 E=      -59.6668951748 steps=  173 RMS= 0.79769E-04 Markov E=    -59.66689520     t=      463.6
 GROUPROTATION> Rotating group AMIDE by     130.0788509346383     
 GROUPROTATION> Rotating group CH2CH31 by    -95.76916106344025     
 GROUPROTATION> Rotating group CH2CH32 by     71.07387408332178     
Qu       3340 E=      -62.0126166371 steps=  258 RMS= 0.61746E-04 Markov E=    -59.66689517     t=      463.8
 GROUPROTATION> Rotating group NH2 by     147.4062665288846     
 GROUPROTATION> Rotating group AMIDE by    -46.96308741263592     
 GROUPROTATION> Rotating group CH2CH31 by     156.4663881322150     
Qu       3341 E=      -60.9836710420 steps=  216 RMS= 0.81347E-04 Markov E=    -62.01261664     t=      463.9
 GROUPROTATION> Rotating group COO by    -30.71616300638642     
 GROUPROTATION> Rotating group NH2 by     58.46784723737116     
 GROUPROTATION> Rotating group CH2CH31 by     119.7434927429428     
 GROUPROTATION> Rotating group CH2CH32 by    -31.86830159807034     
 GROUPROTATION> Rotating group 2CH2CH3 by     14.79840455197310     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.95410222233476     
Qu       3342 E=      -60.7296728856 steps=  267 RMS= 0.42105E-04 Markov E=    -62.01261664     t=      464.0
 GROUPROTATION> Rotating group NH2 by    -62.73251173071358     
 GROUPROTATION> Rotating group AMIDE by     4.154982431937118     
 GROUPROTATION> Rotating group CH2CH32 by     178.4804862258092     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.3234562130790     
Qu       3343 E=      -58.4418357956 steps=  260 RMS= 0.78307E-04 Markov E=    -62.01261664     t=      464.2
 GROUPROTATION> Rotating group COO by    -166.9197495707014     
 GROUPROTATION> Rotating group NH2 by     115.9040784301218     
 GROUPROTATION> Rotating group CH2CH31 by     170.2112359797021     
 GROUPROTATION> Rotating group CH2CH32 by    -19.57824332683201     
Qu       3344 E=      -60.9836715896 steps=  237 RMS= 0.68561E-04 Markov E=    -62.01261664     t=      464.3
 GROUPROTATION> Rotating group COO by    -58.60162899743353     
 GROUPROTATION> Rotating group 2CH2CH3 by    -124.3140724119205     
Qu       3345 E=      -58.3495361307 steps=  249 RMS= 0.88377E-04 Markov E=    -60.98367159     t=      464.5
 GROUPROTATION> Rotating group CH2CH32 by     154.6873866396444     
Qu       3346 E=      -62.7610914334 steps=  230 RMS= 0.24158E-04 Markov E=    -60.98367159     t=      464.6
 GROUPROTATION> Rotating group COO by     72.74666005192991     
 GROUPROTATION> Rotating group NH2 by     169.5512184947120     
 GROUPROTATION> Rotating group CH2CH31 by     138.7971326474518     
 GROUPROTATION> Rotating group CH2CH32 by    -103.8798159322851     
 GROUPROTATION> Rotating group 2CH2CH3 by     34.75374650196418     
 GROUPROTATION> Rotating group O2CH2CH3 by     102.1004365739029     
Qu       3347 E=      -62.1701820963 steps=  293 RMS= 0.81893E-04 Markov E=    -62.76109143     t=      464.7
 GROUPROTATION> Rotating group COO by     139.6402522233773     
 GROUPROTATION> Rotating group NH2 by    -70.24316828143411     
 GROUPROTATION> Rotating group CH2CH31 by   -0.3515805771096492     
Qu       3348 E=      -62.7253733359 steps=  214 RMS= 0.57609E-04 Markov E=    -62.17018210     t=      464.9
Qu       3349 E=      -62.7253733359 steps=    0 RMS= 0.57609E-04 Markov E=    -62.72537334     t=      464.9
 GROUPROTATION> Rotating group COO by     33.29514378238278     
 GROUPROTATION> Rotating group NH2 by     142.1949381210725     
 GROUPROTATION> Rotating group AMIDE by    -45.72039564583569     
 GROUPROTATION> Rotating group 2CH2CH3 by     116.5434755787419     
Qu       3350 E=      -60.2679421695 steps=  243 RMS= 0.69919E-04 Markov E=    -62.72537334     t=      465.0
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -96.39122399848118     
 GROUPROTATION> Rotating group CH2CH31 by    0.5130166637189681     
 GROUPROTATION> Rotating group CH2CH32 by     135.9995649869452     
Qu       3351 E=      -63.2946146419 steps=  220 RMS= 0.44861E-04 Markov E=    -62.72537334     t=      465.1
 GROUPROTATION> Rotating group COO by    -32.69365865472451     
 GROUPROTATION> Rotating group NH2 by    -67.89680430744644     
 GROUPROTATION> Rotating group AMIDE by     78.91838401765642     
 GROUPROTATION> Rotating group CH2CH31 by     172.4008038159867     
 GROUPROTATION> Rotating group CH2CH32 by    -129.2388787179243     
Qu       3352 E=      -60.7456291756 steps=  248 RMS= 0.58835E-04 Markov E=    -63.29461464     t=      465.3
 GROUPROTATION> Rotating group NH2 by    -44.12483124422435     
 GROUPROTATION> Rotating group AMIDE by     79.70763192845600     
 GROUPROTATION> Rotating group CH2CH31 by     139.6355795487590     
Qu       3353 E=      -59.1853362607 steps=  257 RMS= 0.53754E-04 Markov E=    -60.74562918     t=      465.4
 GROUPROTATION> Rotating group COO by     13.94760900914480     
 GROUPROTATION> Rotating group NH2 by     174.2359048954478     
 GROUPROTATION> Rotating group AMIDE by    -117.9687201676495     
 GROUPROTATION> Rotating group CH2CH32 by     125.4827825075900     
Qu       3354 E=      -59.2869288127 steps=  245 RMS= 0.35546E-04 Markov E=    -59.18533626     t=      465.5
 GROUPROTATION> Rotating group COO by     10.73796603866370     
 GROUPROTATION> Rotating group NH2 by     8.849859864793185     
 GROUPROTATION> Rotating group CH2CH31 by    -117.8657679341156     
 GROUPROTATION> Rotating group CH2CH32 by     179.0806790903310     
Qu       3355 E=      -59.1628467493 steps=  262 RMS= 0.57694E-04 Markov E=    -59.28692881     t=      465.7
 GROUPROTATION> Rotating group COO by     140.3276011001422     
 GROUPROTATION> Rotating group NH2 by     170.1378694522469     
Qu       3356 E=      -59.2814566068 steps=  193 RMS= 0.82829E-04 Markov E=    -59.16284675     t=      465.8
 GROUPROTATION> Rotating group COO by    -16.14144387287386     
 GROUPROTATION> Rotating group NH2 by    -33.54209512691916     
 GROUPROTATION> Rotating group CH2CH31 by    -89.21683979926731     
 GROUPROTATION> Rotating group CH2CH32 by     155.4679925760105     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.56134946923956     
Qu       3357 E=      -60.0542938465 steps=  265 RMS= 0.99730E-04 Markov E=    -59.28145661     t=      465.9
 GROUPROTATION> Rotating group COO by     86.83348222223667     
 GROUPROTATION> Rotating group 2CH2CH3 by     138.0799299922356     
Qu       3358 E=      -55.7297208242 steps=  291 RMS= 0.76651E-04 Markov E=    -60.05429385     t=      466.1
 GROUPROTATION> Rotating group COO by     29.64214534907448     
 GROUPROTATION> Rotating group NH2 by     20.84588727004618     
Qu       3359 E=      -55.7297203027 steps=  173 RMS= 0.99539E-04 Markov E=    -55.72972082     t=      466.2
 GROUPROTATION> Rotating group AMIDE by    -169.3738661407631     
Qu       3360 E=      -58.1271254772 steps=  234 RMS= 0.19182E-04 Markov E=    -55.72972030     t=      466.3
 GROUPROTATION> Rotating group COO by    -63.23076251911321     
 GROUPROTATION> Rotating group NH2 by    -106.2685591690491     
 GROUPROTATION> Rotating group CH2CH31 by    -130.1394952294267     
 GROUPROTATION> Rotating group O2CH2CH3 by    -127.6081369680750     
Qu       3361 E=      -60.3584274785 steps=  293 RMS= 0.58397E-04 Markov E=    -58.12712548     t=      466.5
 GROUPROTATION> Rotating group COO by     139.2542701843097     
 GROUPROTATION> Rotating group NH2 by     51.67107966194614     
 GROUPROTATION> Rotating group CH2CH31 by    -6.062402362718569     
 GROUPROTATION> Rotating group CH2CH32 by     116.9393094269181     
 GROUPROTATION> Rotating group O2CH2CH3 by     72.87032684212329     
Qu       3362 E=      -60.1861798554 steps=  248 RMS= 0.97756E-04 Markov E=    -60.35842748     t=      466.6
 GROUPROTATION> Rotating group CH2CH32 by     70.32662329718983     
Qu       3363 E=      -59.5396255700 steps=  214 RMS= 0.48538E-04 Markov E=    -60.18617986     t=      466.8
 GROUPROTATION> Rotating group COO by    -42.92245103268262     
 GROUPROTATION> Rotating group AMIDE by    -30.57356446266526     
 GROUPROTATION> Rotating group CH2CH31 by     69.35533029951290     
 GROUPROTATION> Rotating group CH2CH32 by     17.11804015917062     
Qu       3364 E=      -60.9983596830 steps=  252 RMS= 0.91570E-04 Markov E=    -59.53962557     t=      466.9
 GROUPROTATION> Rotating group COO by    -144.2968362432757     
 GROUPROTATION> Rotating group CH2CH31 by    -179.3329803673030     
Qu       3365 E=      -60.9134311144 steps=  226 RMS= 0.83086E-04 Markov E=    -60.99835968     t=      467.0
 GROUPROTATION> Rotating group AMIDE by     105.4126712046043     
 GROUPROTATION> Rotating group CH2CH32 by    -91.05886864396638     
Qu       3366 E=      -57.6065845238 steps=  272 RMS= 0.54007E-04 Markov E=    -60.91343111     t=      467.2
 GROUPROTATION> Rotating group COO by     81.32427352975196     
 GROUPROTATION> Rotating group CH2CH31 by    -75.44800947990521     
 GROUPROTATION> Rotating group CH2CH32 by     84.00622216122021     
 GROUPROTATION> Rotating group O2CH2CH3 by     174.1989554981533     
Qu       3367 E=      -59.8032587686 steps=  319 RMS= 0.74934E-04 Markov E=    -60.91343111     t=      467.4
 GROUPROTATION> Rotating group COO by     170.0071316087250     
 GROUPROTATION> Rotating group NH2 by     18.14259910171279     
 GROUPROTATION> Rotating group CH2CH31 by    -128.9409711860192     
Qu       3368 E=      -60.9983592319 steps=  206 RMS= 0.96889E-04 Markov E=    -60.91343111     t=      467.5
 GROUPROTATION> Rotating group AMIDE by    -169.8003006661772     
 GROUPROTATION> Rotating group CH2CH32 by     178.4982710367824     
 GROUPROTATION> Rotating group 2CH2CH3 by    -106.2239721081092     
 GROUPROTATION> Rotating group O2CH2CH3 by    -56.31857297167241     
Qu       3369 E=      -59.2869288113 steps=  351 RMS= 0.74812E-04 Markov E=    -60.99835923     t=      467.7
 GROUPROTATION> Rotating group COO by    -21.97785568953676     
 GROUPROTATION> Rotating group NH2 by    -33.86948707308464     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.96770856567352     
Qu       3370 E=      -59.8403471284 steps=  220 RMS= 0.46388E-04 Markov E=    -60.99835923     t=      467.8
 GROUPROTATION> Rotating group NH2 by    -46.85397435905639     
 GROUPROTATION> Rotating group AMIDE by    -55.50133083080304     
 GROUPROTATION> Rotating group CH2CH31 by     16.21639671596480     
 GROUPROTATION> Rotating group CH2CH32 by     83.46140960144213     
 GROUPROTATION> Rotating group 2CH2CH3 by     9.548539170061519     
 GROUPROTATION> Rotating group O2CH2CH3 by     109.8269916916746     
Qu       3371 E=      -62.6408162882 steps=  296 RMS= 0.67194E-04 Markov E=    -60.99835923     t=      468.0
 GROUPROTATION> Rotating group COO by     21.64222323577903     
 GROUPROTATION> Rotating group NH2 by    -152.9745971371828     
 GROUPROTATION> Rotating group AMIDE by    -70.96827938280092     
 GROUPROTATION> Rotating group CH2CH31 by     102.9994500338969     
 GROUPROTATION> Rotating group O2CH2CH3 by    -118.2842719234233     
Qu       3372 E=      -57.8439809375 steps=  238 RMS= 0.40128E-04 Markov E=    -62.64081629     t=      468.1
 GROUPROTATION> Rotating group COO by     100.5127638619441     
 GROUPROTATION> Rotating group AMIDE by    -7.062152731067535     
 GROUPROTATION> Rotating group CH2CH31 by     168.9393242647705     
 GROUPROTATION> Rotating group CH2CH32 by     9.370860076142739     
Qu       3373 E=      -59.7559856960 steps=  228 RMS= 0.54354E-04 Markov E=    -57.84398094     t=      468.2
 GROUPROTATION> Rotating group COO by     109.2816874131355     
 GROUPROTATION> Rotating group NH2 by     79.60577821503634     
 GROUPROTATION> Rotating group O2CH2CH3 by    -160.1431107989984     
Qu       3374 E=      -61.9845353505 steps=  245 RMS= 0.61069E-04 Markov E=    -59.75598570     t=      468.4
 GROUPROTATION> Rotating group COO by     130.7599921080607     
 GROUPROTATION> Rotating group CH2CH32 by     31.42728842614349     
 GROUPROTATION> Rotating group 2CH2CH3 by     8.370542778558496     
 GROUPROTATION> Rotating group O2CH2CH3 by    -105.9008233300846     
Qu       3375 E=      -62.7610909541 steps=  315 RMS= 0.88778E-04 Markov E=    -61.98453535     t=      468.6
 GROUPROTATION> Rotating group COO by     15.19468197918730     
 GROUPROTATION> Rotating group NH2 by     27.87379468181646     
 GROUPROTATION> Rotating group 2CH2CH3 by     125.6057456078914     
Qu       3376 E=      -61.9845347372 steps=  274 RMS= 0.47690E-04 Markov E=    -62.76109095     t=      468.7
 GROUPROTATION> Rotating group NH2 by    -75.55641172083944     
 GROUPROTATION> Rotating group CH2CH32 by     2.959773335566145     
 GROUPROTATION> Rotating group O2CH2CH3 by    -108.3613385484749     
Qu       3377 E=      -61.6897089722 steps=  314 RMS= 0.93299E-04 Markov E=    -61.98453474     t=      468.9
 GROUPROTATION> Rotating group NH2 by    -45.49567421290901     
 GROUPROTATION> Rotating group CH2CH32 by     49.15681300048674     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.17966139068123     
Qu       3378 E=      -58.8005737983 steps=  261 RMS= 0.99249E-04 Markov E=    -61.98453474     t=      469.0
 GROUPROTATION> Rotating group COO by    -79.20032375433443     
 GROUPROTATION> Rotating group NH2 by     5.674858810430532     
 GROUPROTATION> Rotating group CH2CH31 by     99.36841524918313     
Qu       3379 E=      -63.2946140421 steps=  226 RMS= 0.83858E-04 Markov E=    -61.98453474     t=      469.2
 GROUPROTATION> Rotating group NH2 by     141.9873800896672     
 GROUPROTATION> Rotating group AMIDE by     66.37103820933518     
 GROUPROTATION> Rotating group CH2CH31 by     3.499954100672529     
 GROUPROTATION> Rotating group CH2CH32 by    -55.30334306253065     
Qu       3380 E=      -62.7509760401 steps=  251 RMS= 0.93325E-04 Markov E=    -63.29461404     t=      469.3
 GROUPROTATION> Rotating group NH2 by    -31.01705777099591     
 GROUPROTATION> Rotating group AMIDE by     131.8395890110044     
 GROUPROTATION> Rotating group 2CH2CH3 by    -176.7166954840951     
 GROUPROTATION> Rotating group O2CH2CH3 by     84.00417629790297     
Qu       3381 E=      -60.0542938483 steps=  391 RMS= 0.52163E-04 Markov E=    -62.75097604     t=      469.5
 GROUPROTATION> Rotating group COO by     57.22448492184446     
 GROUPROTATION> Rotating group CH2CH32 by    -153.3925874056397     
Qu       3382 E=      -62.1701816291 steps=  214 RMS= 0.18193E-04 Markov E=    -62.75097604     t=      469.7
 GROUPROTATION> Rotating group NH2 by     133.7492279260107     
 GROUPROTATION> Rotating group AMIDE by    -19.66863593753798     
Qu       3383 E=      -62.1528770773 steps=  197 RMS= 0.99655E-04 Markov E=    -62.75097604     t=      469.8
 GROUPROTATION> Rotating group NH2 by    -179.3929713781769     
 GROUPROTATION> Rotating group CH2CH31 by    -167.2681563320750     
 GROUPROTATION> Rotating group CH2CH32 by    -156.0660934327131     
 GROUPROTATION> Rotating group 2CH2CH3 by    -156.1181170952595     
Qu       3384 E=      -55.3728749199 steps=  241 RMS= 0.87527E-04 Markov E=    -62.15287708     t=      469.9
 GROUPROTATION> Rotating group COO by    -113.4633995921850     
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.06786869606388     
Qu       3385 E=      -62.1528780660 steps=  265 RMS= 0.71341E-04 Markov E=    -62.15287708     t=      470.1
 GROUPROTATION> Rotating group COO by     134.2470977809101     
 GROUPROTATION> Rotating group CH2CH31 by     107.6187505159811     
Qu       3386 E=      -58.8174911384 steps=  230 RMS= 0.81378E-04 Markov E=    -62.15287807     t=      470.2
 GROUPROTATION> Rotating group COO by     117.6258475835948     
 GROUPROTATION> Rotating group NH2 by    -95.35353757527258     
 GROUPROTATION> Rotating group AMIDE by     128.4914175709133     
Qu       3387 E=      -60.6399721142 steps=  242 RMS= 0.71724E-04 Markov E=    -62.15287807     t=      470.3
 GROUPROTATION> Rotating group COO by     169.5366273376787     
 GROUPROTATION> Rotating group NH2 by    -112.0271596149219     
 GROUPROTATION> Rotating group AMIDE by     155.7721229708359     
Qu       3388 E=      -60.6399723015 steps=  226 RMS= 0.46504E-04 Markov E=    -62.15287807     t=      470.4
Qu       3389 E=      -62.1528780660 steps=    0 RMS= 0.71341E-04 Markov E=    -62.15287807     t=      470.4
 GROUPROTATION> Rotating group NH2 by     166.6486959590198     
 GROUPROTATION> Rotating group CH2CH31 by     147.5447875042542     
Qu       3390 E=      -59.7983378294 steps=  242 RMS= 0.34381E-04 Markov E=    -62.15287807     t=      470.6
 GROUPROTATION> Rotating group NH2 by    -105.1802786889670     
 GROUPROTATION> Rotating group CH2CH32 by     164.4314834817642     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.23767515073955     
 GROUPROTATION> Rotating group O2CH2CH3 by    -78.42635040922215     
Qu       3391 E=      -63.1044423985 steps=  240 RMS= 0.69746E-04 Markov E=    -62.15287807     t=      470.7
 GROUPROTATION> Rotating group NH2 by     31.11947960467672     
 GROUPROTATION> Rotating group AMIDE by     72.62528737174496     
 GROUPROTATION> Rotating group CH2CH32 by     20.71112027384835     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.69148925159459     
Qu       3392 E=      -63.1044423992 steps=  268 RMS= 0.46786E-04 Markov E=    -63.10444240     t=      470.9
 GROUPROTATION> Rotating group CH2CH32 by    -128.5696434262799     
 GROUPROTATION> Rotating group O2CH2CH3 by     2.017918364869056     
Qu       3393 E=      -62.3247273642 steps=  203 RMS= 0.33607E-04 Markov E=    -63.10444240     t=      471.0
 GROUPROTATION> Rotating group COO by    -40.37725500696092     
 GROUPROTATION> Rotating group NH2 by    -86.92152965831374     
 GROUPROTATION> Rotating group AMIDE by     113.9142308270049     
 GROUPROTATION> Rotating group 2CH2CH3 by    -67.56648674895806     
Qu       3394 E=      -59.3922645098 steps=  284 RMS= 0.52496E-04 Markov E=    -63.10444240     t=      471.1
 GROUPROTATION> Rotating group NH2 by    -20.94411125456670     
 GROUPROTATION> Rotating group CH2CH32 by    -30.52871385943916     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.32118915209718     
Qu       3395 E=      -63.1044423967 steps=  217 RMS= 0.29775E-04 Markov E=    -63.10444240     t=      471.3
 GROUPROTATION> Rotating group NH2 by     124.3668146303308     
 GROUPROTATION> Rotating group AMIDE by     68.27489860640668     
 GROUPROTATION> Rotating group O2CH2CH3 by    -117.8554399153087     
Qu       3396 E=      -60.8110191971 steps=  466 RMS= 0.58101E-04 Markov E=    -63.10444240     t=      471.6
 GROUPROTATION> Rotating group COO by     140.7248775018032     
 GROUPROTATION> Rotating group NH2 by     9.705736577659177     
 GROUPROTATION> Rotating group AMIDE by    -68.84363267792405     
 GROUPROTATION> Rotating group CH2CH31 by    -49.23014675203304     
 GROUPROTATION> Rotating group 2CH2CH3 by     11.97875627505919     
 GROUPROTATION> Rotating group O2CH2CH3 by     67.01142523413782     
Qu       3397 E=      -61.2107968566 steps=  254 RMS= 0.68065E-04 Markov E=    -63.10444240     t=      471.7
 GROUPROTATION> Rotating group COO by     72.84161995204568     
 GROUPROTATION> Rotating group O2CH2CH3 by     75.01236321630300     
Qu       3398 E=      -61.2107968601 steps=  299 RMS= 0.97863E-04 Markov E=    -61.21079686     t=      471.9
 GROUPROTATION> Rotating group COO by     126.7549265950740     
 GROUPROTATION> Rotating group AMIDE by    -30.85030411925615     
 GROUPROTATION> Rotating group CH2CH31 by     90.90606419105049     
 GROUPROTATION> Rotating group CH2CH32 by    0.1861711325869209     
Qu       3399 E=      -61.5750240105 steps=  209 RMS= 0.40914E-04 Markov E=    -61.21079686     t=      472.0
 GROUPROTATION> Rotating group NH2 by     9.208089497549624     
Qu       3400 E=      -61.5750237871 steps=  186 RMS= 0.81442E-04 Markov E=    -61.57502401     t=      472.1
Acceptance ratio for previous     50 steps=  0.6800  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group CH2CH32 by    -129.8191533398976     
Qu       3401 E=      -62.7509765262 steps=  218 RMS= 0.58715E-04 Markov E=    -61.57502379     t=      472.2
 GROUPROTATION> Rotating group NH2 by    -49.47825389213467     
 GROUPROTATION> Rotating group 2CH2CH3 by     57.58885111354186     
Qu       3402 E=      -62.7509765244 steps=  295 RMS= 0.76934E-04 Markov E=    -62.75097653     t=      472.4
 GROUPROTATION> Rotating group COO by     34.21168655970035     
 GROUPROTATION> Rotating group CH2CH32 by     166.2478204270991     
 GROUPROTATION> Rotating group 2CH2CH3 by    -53.72429931717496     
Qu       3403 E=      -61.5750240373 steps=  277 RMS= 0.42096E-04 Markov E=    -62.75097652     t=      472.6
 GROUPROTATION> Rotating group COO by    -76.94947241006334     
 GROUPROTATION> Rotating group AMIDE by    -6.296903678260062     
 GROUPROTATION> Rotating group CH2CH31 by     172.0686609048545     
Qu       3404 E=      -59.4072097368 steps=  242 RMS= 0.22582E-04 Markov E=    -62.75097652     t=      472.7
 GROUPROTATION> Rotating group NH2 by     148.6255552396752     
 GROUPROTATION> Rotating group CH2CH32 by    -38.56309672847726     
Qu       3405 E=      -62.1528780672 steps=  222 RMS= 0.56555E-04 Markov E=    -62.75097652     t=      472.8
 GROUPROTATION> Rotating group NH2 by    -100.4366277598154     
 GROUPROTATION> Rotating group CH2CH32 by     88.41251743965783     
 GROUPROTATION> Rotating group 2CH2CH3 by     141.2660400236915     
 GROUPROTATION> Rotating group O2CH2CH3 by    -104.4637246888184     
Qu       3406 E=      -59.6936045777 steps=  257 RMS= 0.70812E-04 Markov E=    -62.15287807     t=      473.0
Qu       3407 E=      -62.1528780672 steps=    0 RMS= 0.56555E-04 Markov E=    -62.15287807     t=      473.0
 GROUPROTATION> Rotating group COO by     60.49898057537195     
 GROUPROTATION> Rotating group NH2 by     161.9129848938488     
Qu       3408 E=      -63.2946146044 steps=  216 RMS= 0.46442E-04 Markov E=    -62.15287807     t=      473.1
 GROUPROTATION> Rotating group COO by     56.27757257773081     
 GROUPROTATION> Rotating group NH2 by     7.948413999662822     
 GROUPROTATION> Rotating group CH2CH31 by     46.71295655262953     
 GROUPROTATION> Rotating group CH2CH32 by     126.2046650504295     
 GROUPROTATION> Rotating group O2CH2CH3 by     12.47768146285747     
Qu       3409 E=      -62.3405990023 steps=  248 RMS= 0.88314E-04 Markov E=    -63.29461460     t=      473.2
 GROUPROTATION> Rotating group CH2CH31 by    -160.5891515228751     
Qu       3410 E=      -61.9845353504 steps=  236 RMS= 0.49962E-04 Markov E=    -63.29461460     t=      473.4
 GROUPROTATION> Rotating group COO by     52.21138595490507     
 GROUPROTATION> Rotating group AMIDE by    -70.65100609861084     
 GROUPROTATION> Rotating group CH2CH31 by    -80.71136994925257     
Qu       3411 E=      -59.7983378276 steps=  260 RMS= 0.89728E-04 Markov E=    -61.98453535     t=      473.5
Qu       3412 E=      -61.9845353504 steps=    0 RMS= 0.49962E-04 Markov E=    -61.98453535     t=      473.5
 GROUPROTATION> Rotating group COO by     103.2384711457759     
 GROUPROTATION> Rotating group AMIDE by     157.4355514152048     
 GROUPROTATION> Rotating group CH2CH32 by     106.9940014654504     
Qu       3413 E=      -59.0709510890 steps=  236 RMS= 0.33268E-04 Markov E=    -61.98453535     t=      473.6
 GROUPROTATION> Rotating group AMIDE by     76.21649065712559     
 GROUPROTATION> Rotating group CH2CH31 by    -125.8843719636454     
 GROUPROTATION> Rotating group CH2CH32 by    -122.4539192941771     
 GROUPROTATION> Rotating group 2CH2CH3 by     131.2862141268558     
 GROUPROTATION> Rotating group O2CH2CH3 by     108.6842545148211     
Qu       3414 E=      -56.1881069624 steps=  299 RMS= 0.71721E-04 Markov E=    -61.98453535     t=      473.8
 GROUPROTATION> Rotating group COO by    -10.03792669512320     
 GROUPROTATION> Rotating group NH2 by    -145.0247043501316     
 GROUPROTATION> Rotating group CH2CH31 by    -60.82612180688354     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.5615014053326     
Qu       3415 E=      -59.7559869236 steps=  248 RMS= 0.83241E-04 Markov E=    -61.98453535     t=      473.9
 GROUPROTATION> Rotating group COO by     147.1404814532342     
 GROUPROTATION> Rotating group NH2 by    -103.1484360443009     
 GROUPROTATION> Rotating group CH2CH31 by     161.0823665489920     
Qu       3416 E=      -61.1448271116 steps=  222 RMS= 0.22818E-04 Markov E=    -59.75598692     t=      474.1
 GROUPROTATION> Rotating group COO by     16.95355646636502     
 GROUPROTATION> Rotating group NH2 by    -164.5798457857166     
 GROUPROTATION> Rotating group CH2CH32 by    -62.13267189257542     
Qu       3417 E=      -62.0090441758 steps=  238 RMS= 0.70797E-04 Markov E=    -61.14482711     t=      474.2
 GROUPROTATION> Rotating group NH2 by     107.3554496747953     
 GROUPROTATION> Rotating group AMIDE by     119.8837207922843     
Qu       3418 E=      -58.7514444121 steps=  238 RMS= 0.94834E-04 Markov E=    -62.00904418     t=      474.3
 GROUPROTATION> Rotating group COO by     140.5105378017742     
 GROUPROTATION> Rotating group NH2 by     73.95329442094433     
 GROUPROTATION> Rotating group O2CH2CH3 by    -152.8428631076605     
Qu       3419 E=      -62.7509764941 steps=  220 RMS= 0.66751E-04 Markov E=    -62.00904418     t=      474.5
 GROUPROTATION> Rotating group AMIDE by    -152.3624445024947     
 GROUPROTATION> Rotating group CH2CH32 by    -12.01600046673571     
 GROUPROTATION> Rotating group O2CH2CH3 by    -115.6076843651536     
Qu       3420 E=      -60.0542941667 steps=  238 RMS= 0.96924E-04 Markov E=    -62.75097649     t=      474.6
 GROUPROTATION> Rotating group NH2 by     141.8403691703909     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.12651880134078     
Qu       3421 E=      -59.4759868936 steps=  292 RMS= 0.86445E-04 Markov E=    -60.05429417     t=      474.8
 GROUPROTATION> Rotating group NH2 by    -22.22870294814735     
 GROUPROTATION> Rotating group AMIDE by     175.3648089212614     
 GROUPROTATION> Rotating group CH2CH31 by    -167.9401493008785     
 GROUPROTATION> Rotating group O2CH2CH3 by    -70.71323648097707     
Qu       3422 E=      -60.3105368093 steps=  275 RMS= 0.57384E-04 Markov E=    -60.05429417     t=      474.9
 GROUPROTATION> Rotating group COO by    -52.57483510098307     
 GROUPROTATION> Rotating group NH2 by    -178.7118596474220     
 GROUPROTATION> Rotating group CH2CH32 by     94.15116222601324     
Qu       3423 E=      -60.1861798557 steps=  232 RMS= 0.93138E-04 Markov E=    -60.31053681     t=      475.0
 GROUPROTATION> Rotating group COO by     24.90128203231197     
 GROUPROTATION> Rotating group NH2 by    -120.3134293985886     
 GROUPROTATION> Rotating group CH2CH31 by     51.90149570798655     
 GROUPROTATION> Rotating group CH2CH32 by     90.26596223705313     
 GROUPROTATION> Rotating group O2CH2CH3 by     75.90799626401144     
Qu       3424 E=      -59.8402639315 steps=  280 RMS= 0.77718E-04 Markov E=    -60.18617986     t=      475.2
 GROUPROTATION> Rotating group COO by    -175.4417496654979     
 GROUPROTATION> Rotating group CH2CH31 by    -147.0937650792387     
 GROUPROTATION> Rotating group 2CH2CH3 by     163.1329813691118     
 GROUPROTATION> Rotating group O2CH2CH3 by    -134.5805229357297     
Qu       3425 E=      -58.6160889451 steps=  289 RMS= 0.47456E-04 Markov E=    -59.84026393     t=      475.4
 GROUPROTATION> Rotating group CH2CH31 by     131.1175614023366     
Qu       3426 E=      -62.0126172470 steps=  250 RMS= 0.69095E-04 Markov E=    -59.84026393     t=      475.5
 GROUPROTATION> Rotating group COO by    -156.4267240219463     
 GROUPROTATION> Rotating group NH2 by    -98.06449706681146     
 GROUPROTATION> Rotating group AMIDE by     56.70666376729783     
 GROUPROTATION> Rotating group CH2CH32 by    -179.4465441637879     
Qu       3427 E=      -60.6642528631 steps=  241 RMS= 0.51058E-04 Markov E=    -62.01261725     t=      475.6
 GROUPROTATION> Rotating group COO by    -110.4614626004694     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.74448315886749     
Qu       3428 E=      -60.6642532449 steps=  243 RMS= 0.56494E-04 Markov E=    -60.66425286     t=      475.8
Qu       3429 E=      -60.6642532449 steps=    0 RMS= 0.56494E-04 Markov E=    -60.66425324     t=      475.8
Qu       3430 E=      -60.6642532449 steps=    0 RMS= 0.56494E-04 Markov E=    -60.66425324     t=      475.8
 GROUPROTATION> Rotating group COO by     154.9349965516972     
 GROUPROTATION> Rotating group AMIDE by    -12.44541981125384     
 GROUPROTATION> Rotating group CH2CH31 by     36.35454289546725     
 GROUPROTATION> Rotating group CH2CH32 by     125.7512372085929     
 GROUPROTATION> Rotating group O2CH2CH3 by    0.4236546482982639     
Qu       3431 E=      -63.7701913659 steps=  221 RMS= 0.67575E-04 Markov E=    -60.66425324     t=      475.9
 GROUPROTATION> Rotating group NH2 by     126.0985750869427     
 GROUPROTATION> Rotating group AMIDE by    -16.97966297957896     
 GROUPROTATION> Rotating group CH2CH32 by    -75.48504352789524     
 GROUPROTATION> Rotating group O2CH2CH3 by    -156.5821825970182     
Qu       3432 E=      -57.0066414152 steps=  245 RMS= 0.91458E-04 Markov E=    -63.77019137     t=      476.0
 GROUPROTATION> Rotating group COO by     74.90115863266888     
 GROUPROTATION> Rotating group NH2 by     5.825716022248724     
Qu       3433 E=      -63.7701905730 steps=  212 RMS= 0.60144E-04 Markov E=    -63.77019137     t=      476.2
 GROUPROTATION> Rotating group COO by    -71.59129841273558     
 GROUPROTATION> Rotating group NH2 by    -91.95897458405101     
 GROUPROTATION> Rotating group CH2CH32 by     176.4773777326365     
Qu       3434 E=      -60.8623276976 steps=  262 RMS= 0.96147E-04 Markov E=    -63.77019057     t=      476.3
 GROUPROTATION> Rotating group COO by     115.8108096543622     
 GROUPROTATION> Rotating group AMIDE by     137.5759384960236     
Qu       3435 E=      -61.7474181070 steps=  242 RMS= 0.42270E-04 Markov E=    -63.77019057     t=      476.4
 GROUPROTATION> Rotating group NH2 by     57.39177585207759     
 GROUPROTATION> Rotating group CH2CH31 by     39.11702657709159     
Qu       3436 E=      -61.7474181074 steps=  227 RMS= 0.29541E-04 Markov E=    -61.74741811     t=      476.6
 GROUPROTATION> Rotating group NH2 by    -106.0817929202140     
 GROUPROTATION> Rotating group AMIDE by     22.84082420098669     
 GROUPROTATION> Rotating group CH2CH31 by    -35.65268260950355     
 GROUPROTATION> Rotating group CH2CH32 by     7.272925140062635     
 GROUPROTATION> Rotating group O2CH2CH3 by    -142.4947321033947     
Qu       3437 E=      -57.6065853925 steps=  240 RMS= 0.78391E-04 Markov E=    -61.74741811     t=      476.7
 GROUPROTATION> Rotating group COO by    -60.61244681042700     
 GROUPROTATION> Rotating group NH2 by     109.1598483861248     
 GROUPROTATION> Rotating group CH2CH31 by     31.72530854663816     
Qu       3438 E=      -60.5535722391 steps=  221 RMS= 0.95098E-04 Markov E=    -61.74741811     t=      476.8
 GROUPROTATION> Rotating group COO by     57.91026931950910     
 GROUPROTATION> Rotating group 2CH2CH3 by     99.29061073289817     
 GROUPROTATION> Rotating group O2CH2CH3 by     135.4522206052301     
Qu       3439 E=      -58.1222302277 steps=  323 RMS= 0.97929E-04 Markov E=    -60.55357224     t=      477.0
 GROUPROTATION> Rotating group NH2 by    -133.9268784904877     
 GROUPROTATION> Rotating group AMIDE by    -135.2582118878024     
 GROUPROTATION> Rotating group CH2CH32 by    -146.4245498521448     
Qu       3440 E=      -60.5567185231 steps=  235 RMS= 0.45636E-04 Markov E=    -60.55357224     t=      477.1
 GROUPROTATION> Rotating group CH2CH32 by    -167.9389188019395     
 GROUPROTATION> Rotating group 2CH2CH3 by     82.61880741663994     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.722723718884571     
Qu       3441 E=      -62.7234703566 steps=  268 RMS= 0.62712E-04 Markov E=    -60.55671852     t=      477.3
 GROUPROTATION> Rotating group NH2 by    -11.15855036332559     
 GROUPROTATION> Rotating group CH2CH31 by     2.909135381917229     
 GROUPROTATION> Rotating group CH2CH32 by     69.65713195417237     
Qu       3442 E=      -60.5567185212 steps=  242 RMS= 0.89376E-04 Markov E=    -62.72347036     t=      477.4
 GROUPROTATION> Rotating group COO by    -93.61338122342725     
 GROUPROTATION> Rotating group AMIDE by    -121.1576993956547     
 GROUPROTATION> Rotating group CH2CH31 by     12.92881674534835     
Qu       3443 E=      -60.6897923089 steps=  250 RMS= 0.81129E-04 Markov E=    -62.72347036     t=      477.6
 GROUPROTATION> Rotating group COO by     121.6151114038080     
 GROUPROTATION> Rotating group AMIDE by    -177.5051703602019     
 GROUPROTATION> Rotating group CH2CH31 by    -24.01336464198213     
 GROUPROTATION> Rotating group CH2CH32 by     90.50597991232068     
Qu       3444 E=      -58.6062562217 steps=  302 RMS= 0.71233E-04 Markov E=    -62.72347036     t=      477.8
 GROUPROTATION> Rotating group NH2 by     91.13712342903085     
 GROUPROTATION> Rotating group O2CH2CH3 by     74.52533499967377     
Qu       3445 E=      -62.0126172485 steps=  327 RMS= 0.59068E-04 Markov E=    -62.72347036     t=      477.9
Qu       3446 E=      -62.7234703566 steps=    0 RMS= 0.62712E-04 Markov E=    -62.72347036     t=      477.9
 GROUPROTATION> Rotating group COO by    -104.5035585643276     
 GROUPROTATION> Rotating group AMIDE by    -110.6214469583330     
 GROUPROTATION> Rotating group CH2CH31 by     53.86641053623642     
Qu       3447 E=      -60.6897923084 steps=  252 RMS= 0.76615E-04 Markov E=    -62.72347036     t=      478.1
 GROUPROTATION> Rotating group COO by     152.4202137914688     
 GROUPROTATION> Rotating group CH2CH31 by    -136.2473888265517     
Qu       3448 E=      -61.9911841236 steps=  225 RMS= 0.29230E-04 Markov E=    -62.72347036     t=      478.2
 GROUPROTATION> Rotating group NH2 by    -173.0271994647359     
 GROUPROTATION> Rotating group AMIDE by     86.54081937189338     
Qu       3449 E=      -61.3272460830 steps=  272 RMS= 0.69852E-04 Markov E=    -61.99118412     t=      478.4
 GROUPROTATION> Rotating group NH2 by    -76.79742021467129     
 GROUPROTATION> Rotating group CH2CH32 by    -129.3032398770428     
Qu       3450 E=      -63.4083067713 steps=  245 RMS= 0.43369E-04 Markov E=    -61.99118412     t=      478.5
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     94.02613544046915     
 GROUPROTATION> Rotating group AMIDE by     79.01715072453054     
 GROUPROTATION> Rotating group CH2CH31 by    -92.92148308855694     
 GROUPROTATION> Rotating group CH2CH32 by    0.6091639946608041     
 GROUPROTATION> Rotating group 2CH2CH3 by     140.6914891001238     
 GROUPROTATION> Rotating group O2CH2CH3 by    -36.35075418423595     
Qu       3451 E=      -61.7018483738 steps=  323 RMS= 0.61599E-04 Markov E=    -63.40830677     t=      478.7
 GROUPROTATION> Rotating group COO by     40.44692460418128     
 GROUPROTATION> Rotating group AMIDE by    -90.57138369220911     
 GROUPROTATION> Rotating group CH2CH31 by    -11.22799290942561     
 GROUPROTATION> Rotating group CH2CH32 by     71.60508069056235     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.3233282496456     
 GROUPROTATION> Rotating group O2CH2CH3 by    -117.5639030618681     
Qu       3452 E=      -58.1274028239 steps=  291 RMS= 0.75339E-04 Markov E=    -61.70184837     t=      478.8
 GROUPROTATION> Rotating group COO by     10.19814660429493     
 GROUPROTATION> Rotating group NH2 by     77.50842591726267     
 GROUPROTATION> Rotating group CH2CH31 by     72.11092688358366     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.2270803948969     
Qu       3453 E=      -61.5163222433 steps=  263 RMS= 0.77029E-04 Markov E=    -61.70184837     t=      479.0
 GROUPROTATION> Rotating group COO by    -117.0124830709256     
 GROUPROTATION> Rotating group NH2 by     62.57375179150411     
 GROUPROTATION> Rotating group AMIDE by    -63.39547637741476     
 GROUPROTATION> Rotating group CH2CH31 by    -118.8111411080392     
 GROUPROTATION> Rotating group 2CH2CH3 by     99.79342793992494     
Qu       3454 E=      -60.5925592280 steps=  335 RMS= 0.55897E-04 Markov E=    -61.51632224     t=      479.2
 GROUPROTATION> Rotating group NH2 by     160.8886032764355     
 GROUPROTATION> Rotating group CH2CH31 by     9.392590579703679     
Qu       3455 E=      -60.8110191967 steps=  234 RMS= 0.48246E-04 Markov E=    -61.51632224     t=      479.3
 GROUPROTATION> Rotating group NH2 by    -77.39931308097540     
Qu       3456 E=      -61.5163222443 steps=  228 RMS= 0.37822E-04 Markov E=    -60.81101920     t=      479.4
 GROUPROTATION> Rotating group COO by    -121.8501613433640     
 GROUPROTATION> Rotating group NH2 by    -112.6195019867524     
 GROUPROTATION> Rotating group CH2CH32 by    -107.7257644960986     
Qu       3457 E=      -61.5267322265 steps=  236 RMS= 0.54432E-04 Markov E=    -61.51632224     t=      479.6
 GROUPROTATION> Rotating group COO by    -9.674329259362802     
 GROUPROTATION> Rotating group AMIDE by    -108.4429049078798     
 GROUPROTATION> Rotating group CH2CH32 by    -18.59373604183554     
Qu       3458 E=      -58.8585239518 steps=  234 RMS= 0.61534E-04 Markov E=    -61.52673223     t=      479.7
 GROUPROTATION> Rotating group NH2 by     68.34541993074443     
 GROUPROTATION> Rotating group CH2CH31 by    -18.71730896317182     
Qu       3459 E=      -61.1002000197 steps=  237 RMS= 0.19636E-04 Markov E=    -61.52673223     t=      479.8
 GROUPROTATION> Rotating group COO by     74.63769072002293     
 GROUPROTATION> Rotating group NH2 by    -160.3219833267213     
 GROUPROTATION> Rotating group CH2CH31 by    -36.73784830508171     
 GROUPROTATION> Rotating group CH2CH32 by    0.8218697974522859     
Qu       3460 E=      -62.7610908849 steps=  242 RMS= 0.82770E-04 Markov E=    -61.10020002     t=      480.0
 GROUPROTATION> Rotating group NH2 by     81.29591526792620     
 GROUPROTATION> Rotating group CH2CH32 by    -178.6335629324251     
Qu       3461 E=      -60.3542075095 steps=  236 RMS= 0.68918E-04 Markov E=    -62.76109088     t=      480.1
 GROUPROTATION> Rotating group COO by     89.86165630785059     
 GROUPROTATION> Rotating group CH2CH32 by     121.5311282277780     
Qu       3462 E=      -63.4089883445 steps=  234 RMS= 0.96312E-04 Markov E=    -62.76109088     t=      480.2
 GROUPROTATION> Rotating group NH2 by     6.059244411866751     
 GROUPROTATION> Rotating group CH2CH31 by     18.29768160414693     
 GROUPROTATION> Rotating group 2CH2CH3 by     103.8925070536348     
Qu       3463 E=      -61.7018477468 steps=  280 RMS= 0.51342E-04 Markov E=    -63.40898834     t=      480.4
 GROUPROTATION> Rotating group AMIDE by    -176.4058312048209     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.4393116761641     
Qu       3464 E=      -58.1380542437 steps=  301 RMS= 0.55361E-04 Markov E=    -63.40898834     t=      480.6
 GROUPROTATION> Rotating group NH2 by    -11.62926071820815     
 GROUPROTATION> Rotating group CH2CH32 by     69.14250276542103     
 GROUPROTATION> Rotating group 2CH2CH3 by     68.69091663756062     
Qu       3465 E=      -60.7296728854 steps=  285 RMS= 0.55508E-04 Markov E=    -63.40898834     t=      480.7
 GROUPROTATION> Rotating group COO by    -155.3955593340468     
 GROUPROTATION> Rotating group CH2CH31 by    -140.3527465574741     
 GROUPROTATION> Rotating group CH2CH32 by     107.9896919903113     
 GROUPROTATION> Rotating group O2CH2CH3 by     150.8818053881273     
Qu       3466 E=      -60.1718094885 steps=  226 RMS= 0.94725E-04 Markov E=    -63.40898834     t=      480.9
 GROUPROTATION> Rotating group COO by    -90.86291937609802     
 GROUPROTATION> Rotating group NH2 by     55.78280280477751     
 GROUPROTATION> Rotating group O2CH2CH3 by     14.02901251916385     
Qu       3467 E=      -63.4089889181 steps=  257 RMS= 0.50076E-04 Markov E=    -63.40898834     t=      481.0
 GROUPROTATION> Rotating group NH2 by    -117.7423969736784     
 GROUPROTATION> Rotating group 2CH2CH3 by     151.6319121708602     
 GROUPROTATION> Rotating group O2CH2CH3 by    -45.00446487807142     
Qu       3468 E=      -60.5925600102 steps=  294 RMS= 0.89799E-04 Markov E=    -63.40898892     t=      481.2
 GROUPROTATION> Rotating group NH2 by    -158.8207988826889     
 GROUPROTATION> Rotating group AMIDE by    -117.2281027763002     
 GROUPROTATION> Rotating group CH2CH31 by    -16.85651284484759     
 GROUPROTATION> Rotating group CH2CH32 by    -144.8420633885898     
Qu       3469 E=      -59.0109428414 steps=  225 RMS= 0.23647E-04 Markov E=    -63.40898892     t=      481.3
 GROUPROTATION> Rotating group COO by    -178.6349382312652     
 GROUPROTATION> Rotating group NH2 by     176.9602132783241     
 GROUPROTATION> Rotating group CH2CH31 by    -16.37996557344930     
Qu       3470 E=      -63.0028002638 steps=  233 RMS= 0.91099E-04 Markov E=    -63.40898892     t=      481.4
 GROUPROTATION> Rotating group AMIDE by    -145.4024076743783     
 GROUPROTATION> Rotating group CH2CH31 by     150.3671216537025     
Qu       3471 E=      -60.7889969164 steps=  218 RMS= 0.77834E-04 Markov E=    -63.00280026     t=      481.5
 GROUPROTATION> Rotating group NH2 by     84.69893134198009     
 GROUPROTATION> Rotating group AMIDE by    -165.5064469362455     
 GROUPROTATION> Rotating group 2CH2CH3 by    -33.94276437669344     
 GROUPROTATION> Rotating group O2CH2CH3 by    -142.7956816798219     
Qu       3472 E=      -59.0889905960 steps=  241 RMS= 0.98698E-04 Markov E=    -60.78899692     t=      481.7
 GROUPROTATION> Rotating group COO by    -170.5291668835766     
 GROUPROTATION> Rotating group CH2CH31 by    -19.55018063137086     
Qu       3473 E=      -60.7889974768 steps=  196 RMS= 0.78671E-04 Markov E=    -60.78899692     t=      481.8
 GROUPROTATION> Rotating group COO by     27.57698012061999     
 GROUPROTATION> Rotating group NH2 by     81.15419353398499     
 GROUPROTATION> Rotating group AMIDE by    -42.00430318783000     
 GROUPROTATION> Rotating group CH2CH31 by    -121.3581801763615     
Qu       3474 E=      -59.6668958370 steps=  225 RMS= 0.38203E-04 Markov E=    -60.78899748     t=      481.9
 GROUPROTATION> Rotating group COO by     33.76193915633437     
 GROUPROTATION> Rotating group AMIDE by    -10.89294886572796     
 GROUPROTATION> Rotating group CH2CH31 by    -32.58764415599312     
Qu       3475 E=      -59.6668957151 steps=  215 RMS= 0.57938E-04 Markov E=    -59.66689584     t=      482.0
 GROUPROTATION> Rotating group COO by     24.54098397789478     
 GROUPROTATION> Rotating group CH2CH31 by    -32.36143108467585     
 GROUPROTATION> Rotating group CH2CH32 by    -162.4191185320514     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.8582495717029     
Qu       3476 E=      -54.3622221340 steps=  284 RMS= 0.73461E-04 Markov E=    -59.66689572     t=      482.2
 GROUPROTATION> Rotating group COO by     142.7235112364857     
 GROUPROTATION> Rotating group NH2 by     59.32624684764257     
 GROUPROTATION> Rotating group AMIDE by     171.6239990654471     
 GROUPROTATION> Rotating group O2CH2CH3 by    -171.3174476749377     
Qu       3477 E=      -61.0127080629 steps=  210 RMS= 0.54718E-04 Markov E=    -59.66689572     t=      482.3
 GROUPROTATION> Rotating group COO by    -46.67861939930932     
 GROUPROTATION> Rotating group AMIDE by     107.0260132101237     
 GROUPROTATION> Rotating group CH2CH32 by    -157.5473168129705     
Qu       3478 E=      -56.2132978818 steps=  259 RMS= 0.44806E-04 Markov E=    -61.01270806     t=      482.5
 GROUPROTATION> Rotating group COO by     113.6029198706080     
 GROUPROTATION> Rotating group NH2 by     157.7269415159433     
 GROUPROTATION> Rotating group CH2CH31 by    -17.06205131010731     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.0282520908200     
Qu       3479 E=      -54.8853226381 steps=  248 RMS= 0.89702E-04 Markov E=    -61.01270806     t=      482.6
 GROUPROTATION> Rotating group NH2 by    -98.79709587055909     
 GROUPROTATION> Rotating group CH2CH31 by     85.29826049264607     
 GROUPROTATION> Rotating group CH2CH32 by    -37.20105151131472     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.545511985412428     
 GROUPROTATION> Rotating group O2CH2CH3 by    -133.8162067522375     
Qu       3480 E=      -62.4392335515 steps=  269 RMS= 0.58983E-04 Markov E=    -61.01270806     t=      482.7
 GROUPROTATION> Rotating group COO by    -37.26593708685524     
 GROUPROTATION> Rotating group NH2 by    -34.45253766266547     
 GROUPROTATION> Rotating group AMIDE by    -170.1109149863418     
 GROUPROTATION> Rotating group O2CH2CH3 by     118.3009018494428     
Qu       3481 E=      -59.0181687162 steps=  251 RMS= 0.72532E-04 Markov E=    -62.43923355     t=      482.9
 GROUPROTATION> Rotating group COO by    -35.86338932600904     
 GROUPROTATION> Rotating group NH2 by     58.83497699422099     
 GROUPROTATION> Rotating group AMIDE by     23.95750520285558     
 GROUPROTATION> Rotating group CH2CH32 by     99.06815126276281     
Qu       3482 E=      -62.3200119769 steps=  258 RMS= 0.83329E-04 Markov E=    -62.43923355     t=      483.0
 GROUPROTATION> Rotating group NH2 by    -178.0318115123550     
 GROUPROTATION> Rotating group CH2CH31 by    -30.57574763621188     
 GROUPROTATION> Rotating group 2CH2CH3 by    -100.1745321596297     
Qu       3483 E=      -63.0028008779 steps=  322 RMS= 0.82265E-04 Markov E=    -62.43923355     t=      483.2
 GROUPROTATION> Rotating group NH2 by     16.81311582067377     
Qu       3484 E=      -63.0028005361 steps=  199 RMS= 0.64859E-04 Markov E=    -63.00280088     t=      483.3
 GROUPROTATION> Rotating group NH2 by    -51.82105292791252     
 GROUPROTATION> Rotating group CH2CH31 by    -72.95667494275934     
 GROUPROTATION> Rotating group CH2CH32 by    -154.2139913138486     
 GROUPROTATION> Rotating group O2CH2CH3 by     143.5339032261856     
Qu       3485 E=      -60.3584274815 steps=  259 RMS= 0.42318E-04 Markov E=    -63.00280054     t=      483.5
 GROUPROTATION> Rotating group NH2 by     13.39093279477325     
 GROUPROTATION> Rotating group AMIDE by     13.27044130298892     
 GROUPROTATION> Rotating group CH2CH31 by    -125.7769872773720     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.3752513239165     
Qu       3486 E=      -58.4418357042 steps=  216 RMS= 0.89326E-04 Markov E=    -63.00280054     t=      483.6
 GROUPROTATION> Rotating group COO by    -3.989067782888176     
 GROUPROTATION> Rotating group NH2 by     116.7876712615528     
 GROUPROTATION> Rotating group AMIDE by    -108.2482837268521     
 GROUPROTATION> Rotating group CH2CH31 by     79.31998809776790     
 GROUPROTATION> Rotating group 2CH2CH3 by     153.8618669375458     
Qu       3487 E=      -59.6668952337 steps=  252 RMS= 0.52130E-04 Markov E=    -58.44183570     t=      483.7
 GROUPROTATION> Rotating group COO by     73.29881040739360     
 GROUPROTATION> Rotating group NH2 by    -134.9443711138662     
 GROUPROTATION> Rotating group AMIDE by     116.5248341696741     
 GROUPROTATION> Rotating group CH2CH31 by     108.2601134074635     
 GROUPROTATION> Rotating group CH2CH32 by     148.4341201665236     
Qu       3488 E=      -61.9911841232 steps=  261 RMS= 0.48031E-04 Markov E=    -59.66689523     t=      483.9
 GROUPROTATION> Rotating group NH2 by     100.6714022084392     
Qu       3489 E=      -61.3272459868 steps=  205 RMS= 0.72729E-04 Markov E=    -61.99118412     t=      484.0
 GROUPROTATION> Rotating group AMIDE by     16.54885015905325     
 GROUPROTATION> Rotating group CH2CH31 by    -171.4761149568180     
 GROUPROTATION> Rotating group CH2CH32 by    -74.92605504935770     
 GROUPROTATION> Rotating group 2CH2CH3 by    -55.81716102479665     
Qu       3490 E=      -63.0028008788 steps=  241 RMS= 0.36329E-04 Markov E=    -61.99118412     t=      484.1
 GROUPROTATION> Rotating group COO by    -44.44997591687709     
 GROUPROTATION> Rotating group CH2CH31 by    -65.94283617302867     
Qu       3491 E=      -63.0028008772 steps=  260 RMS= 0.78234E-04 Markov E=    -63.00280088     t=      484.3
 GROUPROTATION> Rotating group COO by     166.6884110537589     
 GROUPROTATION> Rotating group NH2 by     58.33447562724933     
 GROUPROTATION> Rotating group CH2CH31 by     153.5902700660566     
Qu       3492 E=      -63.1044423935 steps=  216 RMS= 0.44852E-04 Markov E=    -63.00280088     t=      484.4
 GROUPROTATION> Rotating group COO by    -131.2927796107926     
 GROUPROTATION> Rotating group AMIDE by    -172.1746384384095     
Qu       3493 E=      -60.7889971321 steps=  224 RMS= 0.91933E-04 Markov E=    -63.10444239     t=      484.5
 GROUPROTATION> Rotating group NH2 by    -30.54509681577037     
 GROUPROTATION> Rotating group CH2CH31 by    -139.5704279313079     
 GROUPROTATION> Rotating group CH2CH32 by    -39.55074683821018     
Qu       3494 E=      -63.0028011972 steps=  230 RMS= 0.27051E-04 Markov E=    -63.10444239     t=      484.6
 GROUPROTATION> Rotating group COO by     173.9941766718715     
 GROUPROTATION> Rotating group NH2 by     176.5644429631380     
 GROUPROTATION> Rotating group AMIDE by    -31.40287303972887     
 GROUPROTATION> Rotating group CH2CH32 by     143.3212786900681     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.6851839356410     
Qu       3495 E=      -58.0551969056 steps=  225 RMS= 0.68192E-04 Markov E=    -63.00280120     t=      484.8
 GROUPROTATION> Rotating group COO by     42.32172335881488     
 GROUPROTATION> Rotating group AMIDE by     97.78286026049481     
 GROUPROTATION> Rotating group CH2CH31 by    -10.44335425908276     
 GROUPROTATION> Rotating group CH2CH32 by     137.8307373604478     
 GROUPROTATION> Rotating group 2CH2CH3 by    -78.73366080096784     
 GROUPROTATION> Rotating group O2CH2CH3 by    -108.9682206269614     
Qu       3496 E=      -54.7238627190 steps=  326 RMS= 0.89249E-04 Markov E=    -63.00280120     t=      485.0
 GROUPROTATION> Rotating group COO by     60.55237314246666     
 GROUPROTATION> Rotating group NH2 by     151.8767159286787     
 GROUPROTATION> Rotating group CH2CH31 by     119.6804883824558     
Qu       3497 E=      -62.4392339243 steps=  213 RMS= 0.89650E-04 Markov E=    -63.00280120     t=      485.1
 GROUPROTATION> Rotating group COO by    -134.7635165571749     
 GROUPROTATION> Rotating group CH2CH32 by     104.3326638033840     
 GROUPROTATION> Rotating group O2CH2CH3 by    -156.1506091773377     
Qu       3498 E=      -59.6268673041 steps=  285 RMS= 0.62324E-04 Markov E=    -62.43923392     t=      485.2
 GROUPROTATION> Rotating group COO by     116.4372980046455     
 GROUPROTATION> Rotating group CH2CH31 by    -144.0523934367963     
 GROUPROTATION> Rotating group O2CH2CH3 by     121.4505102296515     
Qu       3499 E=      -60.5925592279 steps=  264 RMS= 0.60868E-04 Markov E=    -62.43923392     t=      485.4
 GROUPROTATION> Rotating group COO by     41.92796220338714     
 GROUPROTATION> Rotating group NH2 by     148.1006873926285     
 GROUPROTATION> Rotating group AMIDE by    -97.94519969963476     
 GROUPROTATION> Rotating group CH2CH31 by    -63.26702600129804     
 GROUPROTATION> Rotating group CH2CH32 by    -175.2313911217937     
Qu       3500 E=      -62.7610914329 steps=  255 RMS= 0.47259E-04 Markov E=    -62.43923392     t=      485.5
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -4.651579746133034     
 GROUPROTATION> Rotating group CH2CH31 by    -150.9939625236875     
 GROUPROTATION> Rotating group O2CH2CH3 by     168.2554531568145     
Qu       3501 E=      -58.0797462254 steps=  236 RMS= 0.96092E-04 Markov E=    -62.76109143     t=      485.7
 GROUPROTATION> Rotating group NH2 by     125.4796533140906     
 GROUPROTATION> Rotating group AMIDE by     67.47046936237781     
 GROUPROTATION> Rotating group CH2CH32 by     18.45229373059091     
Qu       3502 E=      -62.3814032666 steps=  216 RMS= 0.93188E-04 Markov E=    -62.76109143     t=      485.8
 GROUPROTATION> Rotating group NH2 by     90.58115044119815     
 GROUPROTATION> Rotating group CH2CH32 by     37.25664952600813     
 GROUPROTATION> Rotating group O2CH2CH3 by     71.68854699604783     
Qu       3503 E=      -61.6897095566 steps=  321 RMS= 0.88406E-04 Markov E=    -62.38140327     t=      486.0
 GROUPROTATION> Rotating group NH2 by     57.09220183804220     
Qu       3504 E=      -62.7610914020 steps=  252 RMS= 0.53678E-04 Markov E=    -61.68970956     t=      486.1
 GROUPROTATION> Rotating group COO by    -164.8674391362395     
 GROUPROTATION> Rotating group AMIDE by     162.9725913323288     
 GROUPROTATION> Rotating group CH2CH31 by     87.69504150765876     
Qu       3505 E=      -58.8585239519 steps=  264 RMS= 0.54896E-04 Markov E=    -62.76109140     t=      486.3
 GROUPROTATION> Rotating group COO by     91.78159620760289     
 GROUPROTATION> Rotating group NH2 by     95.64825367744568     
 GROUPROTATION> Rotating group CH2CH31 by     140.6759100287731     
Qu       3506 E=      -58.0215330283 steps=  244 RMS= 0.49282E-04 Markov E=    -58.85852395     t=      486.4
 GROUPROTATION> Rotating group COO by    -84.40788745873647     
 GROUPROTATION> Rotating group NH2 by     37.00555853019332     
 GROUPROTATION> Rotating group CH2CH32 by    -149.3935082324842     
Qu       3507 E=      -60.6897927614 steps=  256 RMS= 0.67104E-04 Markov E=    -58.02153303     t=      486.6
 GROUPROTATION> Rotating group COO by     16.20372961093670     
 GROUPROTATION> Rotating group CH2CH32 by    -138.6822956505718     
Qu       3508 E=      -61.7474178456 steps=  215 RMS= 0.82820E-04 Markov E=    -60.68979276     t=      486.7
 GROUPROTATION> Rotating group NH2 by    -164.4687782316084     
 GROUPROTATION> Rotating group CH2CH31 by    -108.6520100994998     
 GROUPROTATION> Rotating group CH2CH32 by    -148.5341473288444     
Qu       3509 E=      -59.9411311665 steps=  231 RMS= 0.76043E-04 Markov E=    -61.74741785     t=      486.8
 GROUPROTATION> Rotating group COO by     144.8918731891334     
 GROUPROTATION> Rotating group CH2CH32 by    -48.40481069503446     
Qu       3510 E=      -61.7474176869 steps=  227 RMS= 0.47925E-04 Markov E=    -61.74741785     t=      486.9
 GROUPROTATION> Rotating group COO by    -142.8682399692638     
 GROUPROTATION> Rotating group NH2 by     146.4658528158280     
 GROUPROTATION> Rotating group AMIDE by     27.70688265523535     
Qu       3511 E=      -60.5535722423 steps=  230 RMS= 0.45987E-04 Markov E=    -61.74741769     t=      487.1
 GROUPROTATION> Rotating group COO by    -7.033529458995798     
 GROUPROTATION> Rotating group NH2 by    -14.65420494415756     
 GROUPROTATION> Rotating group CH2CH31 by     75.24859271492871     
 GROUPROTATION> Rotating group 2CH2CH3 by     43.93339459931323     
Qu       3512 E=      -60.8842945007 steps=  255 RMS= 0.37435E-04 Markov E=    -61.74741769     t=      487.2
 GROUPROTATION> Rotating group COO by    -36.21238897797326     
 GROUPROTATION> Rotating group O2CH2CH3 by    -6.169696475480355     
Qu       3513 E=      -60.8842944881 steps=  217 RMS= 0.59921E-04 Markov E=    -60.88429450     t=      487.3
 GROUPROTATION> Rotating group COO by     179.7026916873337     
 GROUPROTATION> Rotating group AMIDE by     25.04205472117853     
Qu       3514 E=      -60.8842948749 steps=  223 RMS= 0.44034E-04 Markov E=    -60.88429449     t=      487.5
 GROUPROTATION> Rotating group COO by    -7.917837050749021     
 GROUPROTATION> Rotating group NH2 by    -43.68266346151409     
Qu       3515 E=      -60.8842948888 steps=  201 RMS= 0.26030E-04 Markov E=    -60.88429487     t=      487.6
 GROUPROTATION> Rotating group NH2 by     58.94570265072271     
 GROUPROTATION> Rotating group CH2CH31 by    -169.5820538855215     
 GROUPROTATION> Rotating group O2CH2CH3 by     29.96044494835395     
Qu       3516 E=      -61.7474181047 steps=  237 RMS= 0.92425E-04 Markov E=    -60.88429489     t=      487.7
 GROUPROTATION> Rotating group AMIDE by     175.0319549508899     
 GROUPROTATION> Rotating group CH2CH32 by    -57.06200958078293     
Qu       3517 E=      -63.7701918467 steps=  247 RMS= 0.92977E-04 Markov E=    -61.74741810     t=      487.8
 GROUPROTATION> Rotating group CH2CH31 by     2.953231244282204     
Qu       3518 E=      -63.7701917761 steps=  205 RMS= 0.68798E-04 Markov E=    -63.77019185     t=      487.9
 GROUPROTATION> Rotating group COO by    -9.647222357726122     
 GROUPROTATION> Rotating group CH2CH32 by    -15.79561653136072     
 GROUPROTATION> Rotating group 2CH2CH3 by    -97.03696588394375     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.1905055410434     
Qu       3519 E=      -63.7701918471 steps=  419 RMS= 0.70182E-04 Markov E=    -63.77019178     t=      488.2
 GROUPROTATION> Rotating group NH2 by     118.7322396454563     
 GROUPROTATION> Rotating group CH2CH32 by     32.32803031245850     
 GROUPROTATION> Rotating group 2CH2CH3 by     144.0569342392894     
 GROUPROTATION> Rotating group O2CH2CH3 by     163.6133036782962     
Qu       3520 E=      -57.3681491967 steps=  245 RMS= 0.41429E-04 Markov E=    -63.77019185     t=      488.3
 GROUPROTATION> Rotating group COO by     98.77665304265405     
 GROUPROTATION> Rotating group NH2 by    -100.9984137849395     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.6651476764051     
 GROUPROTATION> Rotating group O2CH2CH3 by    -62.77979878909363     
Qu       3521 E=      -54.2798279989 steps=  258 RMS= 0.35529E-04 Markov E=    -63.77019185     t=      488.5
 GROUPROTATION> Rotating group 2CH2CH3 by    -4.398039132263305     
Qu       3522 E=      -63.7701917791 steps=  208 RMS= 0.56440E-04 Markov E=    -63.77019185     t=      488.6
 GROUPROTATION> Rotating group COO by     176.6486966544366     
 GROUPROTATION> Rotating group NH2 by    -89.19535917025122     
Qu       3523 E=      -64.2312205076 steps=  221 RMS= 0.87832E-04 Markov E=    -63.77019178     t=      488.7
 GROUPROTATION> Rotating group COO by     106.8419438700439     
 GROUPROTATION> Rotating group NH2 by     50.64231208048065     
 GROUPROTATION> Rotating group O2CH2CH3 by    -45.75100328992725     
Qu       3524 E=      -64.2312211457 steps=  277 RMS= 0.66781E-04 Markov E=    -64.23122051     t=      488.9
 GROUPROTATION> Rotating group NH2 by    -44.46690955858407     
 GROUPROTATION> Rotating group AMIDE by     64.64067317327957     
 GROUPROTATION> Rotating group 2CH2CH3 by    -32.70567179457228     
 GROUPROTATION> Rotating group O2CH2CH3 by     116.8741917828154     
Qu       3525 E=      -58.1222302655 steps=  306 RMS= 0.73971E-04 Markov E=    -64.23122115     t=      489.1
 GROUPROTATION> Rotating group COO by    -137.5863409580845     
 GROUPROTATION> Rotating group NH2 by     173.3960653026522     
 GROUPROTATION> Rotating group AMIDE by    -178.7025246079001     
 GROUPROTATION> Rotating group CH2CH31 by     119.7818151668718     
 GROUPROTATION> Rotating group CH2CH32 by    -32.16305186497654     
Qu       3526 E=      -60.8842941069 steps=  219 RMS= 0.62122E-04 Markov E=    -64.23122115     t=      489.2
 GROUPROTATION> Rotating group CH2CH31 by    -27.21862438316057     
 GROUPROTATION> Rotating group CH2CH32 by    -165.6341394979939     
 GROUPROTATION> Rotating group O2CH2CH3 by     91.05189670537769     
Qu       3527 E=      -59.8032593698 steps=  267 RMS= 0.74306E-04 Markov E=    -64.23122115     t=      489.3
 GROUPROTATION> Rotating group COO by     70.40285554603641     
 GROUPROTATION> Rotating group NH2 by    -92.26681805712114     
 GROUPROTATION> Rotating group AMIDE by    -75.03877216064534     
 GROUPROTATION> Rotating group CH2CH31 by    -98.94746612095697     
Qu       3528 E=      -62.4392338723 steps=  263 RMS= 0.61113E-04 Markov E=    -64.23122115     t=      489.5
 GROUPROTATION> Rotating group AMIDE by     39.77429685350180     
Qu       3529 E=      -62.4392340073 steps=  209 RMS= 0.67136E-04 Markov E=    -62.43923387     t=      489.6
 GROUPROTATION> Rotating group COO by     17.33498526486347     
 GROUPROTATION> Rotating group CH2CH31 by    -138.8729448325891     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.981169563165335     
Qu       3530 E=      -62.3109246504 steps=  229 RMS= 0.76025E-04 Markov E=    -62.43923401     t=      489.7
 GROUPROTATION> Rotating group CH2CH32 by    -22.09302826967793     
 GROUPROTATION> Rotating group O2CH2CH3 by    -161.3565997819653     
Qu       3531 E=      -59.9380272326 steps=  226 RMS= 0.70450E-04 Markov E=    -62.31092465     t=      489.8
 GROUPROTATION> Rotating group COO by    -67.06602405013935     
 GROUPROTATION> Rotating group NH2 by    -4.947920972171680     
 GROUPROTATION> Rotating group CH2CH31 by    -42.47872587729749     
 GROUPROTATION> Rotating group CH2CH32 by     175.7420478167726     
Qu       3532 E=      -59.9298593833 steps=  268 RMS= 0.91415E-04 Markov E=    -62.31092465     t=      490.0
 GROUPROTATION> Rotating group COO by     118.9115311205168     
 GROUPROTATION> Rotating group AMIDE by    -103.0240258917032     
 GROUPROTATION> Rotating group CH2CH31 by    -141.3560972387517     
 GROUPROTATION> Rotating group O2CH2CH3 by     85.46714550453574     
Qu       3533 E=      -60.6039558762 steps=  254 RMS= 0.45366E-04 Markov E=    -62.31092465     t=      490.1
 GROUPROTATION> Rotating group 2CH2CH3 by     101.7103935140681     
Qu       3534 E=      -59.4104995460 steps=  316 RMS= 0.96077E-04 Markov E=    -60.60395588     t=      490.3
 GROUPROTATION> Rotating group NH2 by    -24.24122498020484     
 GROUPROTATION> Rotating group CH2CH31 by     133.1955093469995     
 GROUPROTATION> Rotating group O2CH2CH3 by    -41.95702653176833     
Qu       3535 E=      -59.2072028984 steps=  247 RMS= 0.47299E-04 Markov E=    -59.41049955     t=      490.5
Qu       3536 E=      -59.2072028984 steps=    0 RMS= 0.47299E-04 Markov E=    -59.20720290     t=      490.5
 GROUPROTATION> Rotating group NH2 by     161.8598676509032     
 GROUPROTATION> Rotating group AMIDE by     77.20142779144000     
Qu       3537 E=      -60.1659251267 steps=  261 RMS= 0.46330E-04 Markov E=    -59.20720290     t=      490.6
 GROUPROTATION> Rotating group NH2 by     109.6754616021849     
 GROUPROTATION> Rotating group CH2CH32 by    -59.62154022528701     
 GROUPROTATION> Rotating group 2CH2CH3 by    -136.9328852828089     
Qu       3538 E=      -63.0028008763 steps=  238 RMS= 0.80865E-04 Markov E=    -60.16592513     t=      490.7
 GROUPROTATION> Rotating group NH2 by     146.8402816786660     
 GROUPROTATION> Rotating group CH2CH31 by     69.74759419951521     
 GROUPROTATION> Rotating group CH2CH32 by    -18.68660274165686     
 GROUPROTATION> Rotating group 2CH2CH3 by    -160.9239474213547     
Qu       3539 E=      -58.3901802747 steps=  268 RMS= 0.65670E-04 Markov E=    -63.00280088     t=      490.9
 GROUPROTATION> Rotating group COO by    -18.15821145319568     
 GROUPROTATION> Rotating group O2CH2CH3 by     1.363774823790145     
Qu       3540 E=      -63.0028005966 steps=  209 RMS= 0.55433E-04 Markov E=    -63.00280088     t=      491.0
 GROUPROTATION> Rotating group COO by     82.06611443722720     
 GROUPROTATION> Rotating group CH2CH32 by    -114.4002995927193     
 GROUPROTATION> Rotating group O2CH2CH3 by     152.2626909242110     
Qu       3541 E=      -60.0865011836 steps=  238 RMS= 0.69329E-04 Markov E=    -63.00280060     t=      491.1
 GROUPROTATION> Rotating group COO by    -52.03644157915026     
 GROUPROTATION> Rotating group O2CH2CH3 by     110.2830100785380     
Qu       3542 E=      -61.2107968608 steps=  251 RMS= 0.99750E-04 Markov E=    -63.00280060     t=      491.3
 GROUPROTATION> Rotating group NH2 by     29.32248203077966     
 GROUPROTATION> Rotating group CH2CH32 by    -165.8958669907481     
 GROUPROTATION> Rotating group O2CH2CH3 by     71.17642976690968     
Qu       3543 E=      -61.3507799232 steps=  244 RMS= 0.48540E-04 Markov E=    -61.21079686     t=      491.4
 GROUPROTATION> Rotating group NH2 by   -0.1494290113537389     
 GROUPROTATION> Rotating group O2CH2CH3 by     126.0191927126623     
Qu       3544 E=      -60.3105360183 steps=  269 RMS= 0.48297E-04 Markov E=    -61.35077992     t=      491.6
 GROUPROTATION> Rotating group COO by     80.04859194862351     
 GROUPROTATION> Rotating group NH2 by    -113.4803143085663     
 GROUPROTATION> Rotating group CH2CH31 by    -48.67916902689236     
Qu       3545 E=      -61.7935427605 steps=  234 RMS= 0.45048E-04 Markov E=    -61.35077992     t=      491.7
 GROUPROTATION> Rotating group AMIDE by     121.8629614958534     
 GROUPROTATION> Rotating group 2CH2CH3 by     37.40951438881201     
Qu       3546 E=      -59.2869281152 steps=  349 RMS= 0.53396E-04 Markov E=    -61.79354276     t=      491.9
 GROUPROTATION> Rotating group COO by    -139.0465191690713     
 GROUPROTATION> Rotating group NH2 by     55.95476868082861     
 GROUPROTATION> Rotating group CH2CH31 by     155.5436507019568     
Qu       3547 E=      -63.2946147247 steps=  300 RMS= 0.73270E-04 Markov E=    -61.79354276     t=      492.1
 GROUPROTATION> Rotating group NH2 by     13.29313886996724     
 GROUPROTATION> Rotating group CH2CH32 by    -37.98106759119678     
 GROUPROTATION> Rotating group O2CH2CH3 by     10.87979248966010     
Qu       3548 E=      -63.2946147258 steps=  223 RMS= 0.35300E-04 Markov E=    -63.29461472     t=      492.2
 GROUPROTATION> Rotating group NH2 by     30.05001684382999     
Qu       3549 E=      -63.2946147178 steps=  220 RMS= 0.76637E-04 Markov E=    -63.29461473     t=      492.3
 GROUPROTATION> Rotating group COO by     113.3231784629938     
 GROUPROTATION> Rotating group NH2 by     114.8953754067380     
 GROUPROTATION> Rotating group AMIDE by    -119.8951641658992     
Qu       3550 E=      -60.6399723234 steps=  232 RMS= 0.77120E-04 Markov E=    -63.29461472     t=      492.4
Acceptance ratio for previous     50 steps=  0.7200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -177.1534550905622     
 GROUPROTATION> Rotating group CH2CH31 by     126.7497585750480     
Qu       3551 E=      -57.2068992857 steps=  239 RMS= 0.33547E-04 Markov E=    -60.63997232     t=      492.6
 GROUPROTATION> Rotating group CH2CH31 by    -142.8106272340746     
 GROUPROTATION> Rotating group 2CH2CH3 by     18.90134462948759     
Qu       3552 E=      -59.4020685603 steps=  222 RMS= 0.91178E-04 Markov E=    -60.63997232     t=      492.7
 GROUPROTATION> Rotating group COO by    -88.86612379940513     
 GROUPROTATION> Rotating group NH2 by    -21.21145957414177     
 GROUPROTATION> Rotating group CH2CH32 by     7.934297166825567     
 GROUPROTATION> Rotating group O2CH2CH3 by    -156.9413592555689     
Qu       3553 E=      -56.3787662962 steps=  217 RMS= 0.63818E-04 Markov E=    -59.40206856     t=      492.8
 GROUPROTATION> Rotating group NH2 by     126.2711111993949     
Qu       3554 E=      -58.2477611731 steps=  198 RMS= 0.88294E-04 Markov E=    -59.40206856     t=      492.9
 GROUPROTATION> Rotating group CH2CH32 by    -173.3073243055957     
 GROUPROTATION> Rotating group 2CH2CH3 by    -109.5216335228114     
 GROUPROTATION> Rotating group O2CH2CH3 by    -19.27804561434917     
Qu       3555 E=      -58.2378209883 steps=  217 RMS= 0.38428E-04 Markov E=    -59.40206856     t=      493.1
 GROUPROTATION> Rotating group COO by    -125.2341602940223     
 GROUPROTATION> Rotating group NH2 by     14.64912555954457     
 GROUPROTATION> Rotating group CH2CH32 by    -152.8863052400617     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.25356210489790     
Qu       3556 E=      -57.7093061433 steps=  225 RMS= 0.66058E-05 Markov E=    -59.40206856     t=      493.2
 GROUPROTATION> Rotating group COO by    -67.28135799240997     
 GROUPROTATION> Rotating group NH2 by     34.58570766151782     
 GROUPROTATION> Rotating group CH2CH32 by    -63.68937963245816     
 GROUPROTATION> Rotating group O2CH2CH3 by    -52.48140725683642     
Qu       3557 E=      -59.2004710982 steps=  272 RMS= 0.54568E-04 Markov E=    -57.70930614     t=      493.3
 GROUPROTATION> Rotating group NH2 by     89.09298471358021     
 GROUPROTATION> Rotating group CH2CH32 by     1.493250905343650     
Qu       3558 E=      -58.0576310486 steps=  193 RMS= 0.78936E-04 Markov E=    -59.20047110     t=      493.4
 GROUPROTATION> Rotating group COO by    -93.38655487322029     
 GROUPROTATION> Rotating group AMIDE by     21.57768380050273     
 GROUPROTATION> Rotating group CH2CH31 by    -108.4647563158713     
 GROUPROTATION> Rotating group CH2CH32 by    -52.42419684604622     
 GROUPROTATION> Rotating group O2CH2CH3 by    -87.62810305334854     
Qu       3559 E=      -57.4055105879 steps=  301 RMS= 0.40961E-04 Markov E=    -58.05763105     t=      493.6
 GROUPROTATION> Rotating group COO by     33.35260101106431     
 GROUPROTATION> Rotating group AMIDE by     26.54784383485165     
 GROUPROTATION> Rotating group CH2CH32 by     133.5299650533515     
 GROUPROTATION> Rotating group 2CH2CH3 by     15.08488630126232     
 GROUPROTATION> Rotating group O2CH2CH3 by    -153.5563779121714     
Qu       3560 E=      -56.6396790783 steps=  233 RMS= 0.88467E-04 Markov E=    -57.40551059     t=      493.7
 GROUPROTATION> Rotating group COO by     158.8169669884053     
 GROUPROTATION> Rotating group CH2CH32 by    -20.95536446818286     
Qu       3561 E=      -57.4055112558 steps=  206 RMS= 0.82682E-04 Markov E=    -57.40551059     t=      493.9
 GROUPROTATION> Rotating group NH2 by     1.087846072719532     
 GROUPROTATION> Rotating group CH2CH31 by     119.5631837242159     
Qu       3562 E=      -59.0109428405 steps=  218 RMS= 0.97635E-04 Markov E=    -57.40551126     t=      494.0
 GROUPROTATION> Rotating group NH2 by    -117.1820618011382     
 GROUPROTATION> Rotating group 2CH2CH3 by     17.01553803464572     
 GROUPROTATION> Rotating group O2CH2CH3 by    -14.09701002301956     
Qu       3563 E=      -60.2314910602 steps=  202 RMS= 0.72407E-04 Markov E=    -59.01094284     t=      494.1
 GROUPROTATION> Rotating group O2CH2CH3 by    -148.5272042526768     
Qu       3564 E=      -57.9601983685 steps=  290 RMS= 0.51491E-04 Markov E=    -60.23149106     t=      494.3
 GROUPROTATION> Rotating group COO by     6.140869105331159     
Qu       3565 E=      -60.2314908829 steps=  168 RMS= 0.93401E-04 Markov E=    -60.23149106     t=      494.4
 GROUPROTATION> Rotating group COO by     56.40666477564959     
 GROUPROTATION> Rotating group AMIDE by    -88.78734996246317     
Qu       3566 E=      -62.3814038731 steps=  258 RMS= 0.28921E-04 Markov E=    -60.23149088     t=      494.5
 GROUPROTATION> Rotating group COO by    -39.94053686480584     
 GROUPROTATION> Rotating group NH2 by     120.4852558724207     
 GROUPROTATION> Rotating group AMIDE by    -71.04996774435399     
 GROUPROTATION> Rotating group CH2CH31 by     173.4881861971953     
 GROUPROTATION> Rotating group CH2CH32 by     37.41541454856790     
 GROUPROTATION> Rotating group 2CH2CH3 by     78.20033403891723     
Qu       3567 E=      -62.1528780670 steps=  291 RMS= 0.59005E-04 Markov E=    -62.38140387     t=      494.7
 GROUPROTATION> Rotating group COO by    -160.5327082757164     
 GROUPROTATION> Rotating group AMIDE by    -4.547942194746694     
Qu       3568 E=      -62.1528773184 steps=  214 RMS= 0.20512E-04 Markov E=    -62.15287807     t=      494.8
 GROUPROTATION> Rotating group COO by     57.14037580467697     
 GROUPROTATION> Rotating group NH2 by     130.4255862889655     
 GROUPROTATION> Rotating group CH2CH31 by    -137.6438566570399     
 GROUPROTATION> Rotating group CH2CH32 by    -60.37890869287265     
 GROUPROTATION> Rotating group O2CH2CH3 by    -15.18217060950846     
Qu       3569 E=      -61.9845347367 steps=  269 RMS= 0.77245E-04 Markov E=    -62.15287732     t=      494.9
 GROUPROTATION> Rotating group NH2 by    -24.46704175019198     
 GROUPROTATION> Rotating group AMIDE by     70.81611903487202     
 GROUPROTATION> Rotating group 2CH2CH3 by     11.60585450858977     
Qu       3570 E=      -61.9845339793 steps=  250 RMS= 0.93908E-04 Markov E=    -61.98453474     t=      495.1
 GROUPROTATION> Rotating group COO by     60.69030902243559     
 GROUPROTATION> Rotating group NH2 by     34.77109978786986     
 GROUPROTATION> Rotating group CH2CH31 by    -50.08494442536396     
 GROUPROTATION> Rotating group CH2CH32 by    -81.15463800252088     
Qu       3571 E=      -60.1659251259 steps=  259 RMS= 0.77153E-04 Markov E=    -61.98453398     t=      495.2
 GROUPROTATION> Rotating group NH2 by    -7.709019992982093     
 GROUPROTATION> Rotating group CH2CH31 by    -33.86170040725101     
Qu       3572 E=      -61.9845334133 steps=  205 RMS= 0.79829E-04 Markov E=    -61.98453398     t=      495.3
 GROUPROTATION> Rotating group COO by     55.32185467257606     
 GROUPROTATION> Rotating group NH2 by     159.6889614734129     
 GROUPROTATION> Rotating group CH2CH31 by    -6.334754818101791     
 GROUPROTATION> Rotating group 2CH2CH3 by    -154.7655271985590     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.3484569920422     
Qu       3573 E=      -58.5508018263 steps=  304 RMS= 0.67021E-04 Markov E=    -61.98453341     t=      495.5
 GROUPROTATION> Rotating group COO by     162.7131868956716     
 GROUPROTATION> Rotating group NH2 by     57.97426664662105     
 GROUPROTATION> Rotating group CH2CH32 by     160.3599359246196     
Qu       3574 E=      -61.7018483737 steps=  261 RMS= 0.71611E-04 Markov E=    -61.98453341     t=      495.7
 GROUPROTATION> Rotating group COO by    -45.54997743791812     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.25113468579708     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.89802872363423     
Qu       3575 E=      -60.1421750911 steps=  247 RMS= 0.50719E-04 Markov E=    -61.70184837     t=      495.8
 GROUPROTATION> Rotating group NH2 by    -106.4585213021025     
 GROUPROTATION> Rotating group O2CH2CH3 by     100.9813625630600     
Qu       3576 E=      -59.9380272334 steps=  244 RMS= 0.48187E-04 Markov E=    -61.70184837     t=      495.9
 GROUPROTATION> Rotating group COO by     68.75215709556720     
 GROUPROTATION> Rotating group NH2 by    -32.98377834486515     
 GROUPROTATION> Rotating group AMIDE by     59.75374576021662     
Qu       3577 E=      -61.7018483618 steps=  250 RMS= 0.78360E-04 Markov E=    -61.70184837     t=      496.1
 GROUPROTATION> Rotating group AMIDE by     50.84614469153068     
 GROUPROTATION> Rotating group CH2CH32 by    -124.0933608584989     
 GROUPROTATION> Rotating group 2CH2CH3 by    -48.80367766155988     
Qu       3578 E=      -62.7610914331 steps=  329 RMS= 0.45243E-04 Markov E=    -61.70184836     t=      496.3
 GROUPROTATION> Rotating group COO by    -96.26795095857626     
 GROUPROTATION> Rotating group AMIDE by    -17.26662709523960     
Qu       3579 E=      -62.7610899096 steps=  217 RMS= 0.99314E-04 Markov E=    -62.76109143     t=      496.4
 GROUPROTATION> Rotating group COO by    -107.4131597759857     
 GROUPROTATION> Rotating group AMIDE by    -134.9045522188535     
 GROUPROTATION> Rotating group O2CH2CH3 by     97.20561819834343     
Qu       3580 E=      -59.2869288127 steps=  293 RMS= 0.25700E-04 Markov E=    -62.76108991     t=      496.5
 GROUPROTATION> Rotating group AMIDE by    -139.5107708879916     
 GROUPROTATION> Rotating group CH2CH31 by    -71.65472111442543     
 GROUPROTATION> Rotating group O2CH2CH3 by     64.62871486403546     
Qu       3581 E=      -59.2869281144 steps=  308 RMS= 0.66918E-04 Markov E=    -62.76108991     t=      496.7
 GROUPROTATION> Rotating group NH2 by    -122.7644347361985     
 GROUPROTATION> Rotating group 2CH2CH3 by     149.7947794162669     
 GROUPROTATION> Rotating group O2CH2CH3 by    -69.77716461092501     
Qu       3582 E=      -54.3622211538 steps=  240 RMS= 0.68339E-04 Markov E=    -59.28692811     t=      496.9
 GROUPROTATION> Rotating group COO by     53.15138876079899     
Qu       3583 E=      -59.2869278407 steps=  208 RMS= 0.79645E-04 Markov E=    -59.28692811     t=      497.0
 GROUPROTATION> Rotating group CH2CH32 by     97.11508895732619     
 GROUPROTATION> Rotating group O2CH2CH3 by    -19.63417944397349     
Qu       3584 E=      -59.0709510871 steps=  236 RMS= 0.73524E-04 Markov E=    -59.28692784     t=      497.1
 GROUPROTATION> Rotating group NH2 by     31.86081462876129     
 GROUPROTATION> Rotating group O2CH2CH3 by     103.0846286864405     
Qu       3585 E=      -57.6130999325 steps=  296 RMS= 0.86614E-04 Markov E=    -59.28692784     t=      497.3
 GROUPROTATION> Rotating group COO by     178.8576384965746     
 GROUPROTATION> Rotating group AMIDE by     23.69093578353510     
 GROUPROTATION> Rotating group CH2CH31 by     164.1030236801794     
 GROUPROTATION> Rotating group CH2CH32 by    -68.49264785278434     
 GROUPROTATION> Rotating group 2CH2CH3 by     27.30563230356245     
Qu       3586 E=      -57.6964146069 steps=  238 RMS= 0.41737E-04 Markov E=    -57.61309993     t=      497.4
 GROUPROTATION> Rotating group COO by    -163.7287875425718     
 GROUPROTATION> Rotating group NH2 by    -106.5586255304673     
 GROUPROTATION> Rotating group 2CH2CH3 by    -160.2452416248971     
Qu       3587 E=      -50.8613802415 steps=  219 RMS= 0.62519E-04 Markov E=    -57.69641461     t=      497.5
 GROUPROTATION> Rotating group O2CH2CH3 by     161.3828242532623     
Qu       3588 E=      -60.0479977972 steps=  249 RMS= 0.60542E-04 Markov E=    -57.69641461     t=      497.7
 GROUPROTATION> Rotating group COO by     12.55139821125426     
 GROUPROTATION> Rotating group NH2 by     178.6107582115357     
 GROUPROTATION> Rotating group AMIDE by    -168.2124366959444     
 GROUPROTATION> Rotating group CH2CH31 by    -66.45797647646388     
Qu       3589 E=      -59.8553308599 steps=  213 RMS= 0.72701E-04 Markov E=    -60.04799780     t=      497.8
 GROUPROTATION> Rotating group NH2 by    -164.5876982979264     
 GROUPROTATION> Rotating group CH2CH31 by    -134.0792477650137     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.33757810514426     
Qu       3590 E=      -61.7474415881 steps=  226 RMS= 0.23155E-04 Markov E=    -59.85533086     t=      497.9
 GROUPROTATION> Rotating group COO by    -76.34162540444883     
 GROUPROTATION> Rotating group NH2 by    -104.5612238914286     
 GROUPROTATION> Rotating group O2CH2CH3 by    -82.29610924115417     
Qu       3591 E=      -62.0126172481 steps=  276 RMS= 0.55831E-04 Markov E=    -61.74744159     t=      498.1
 GROUPROTATION> Rotating group COO by     32.50667570081050     
 GROUPROTATION> Rotating group CH2CH32 by    -115.0573849934708     
Qu       3592 E=      -63.0699757665 steps=  242 RMS= 0.93987E-04 Markov E=    -62.01261725     t=      498.2
 GROUPROTATION> Rotating group CH2CH31 by     61.15552997921287     
 GROUPROTATION> Rotating group 2CH2CH3 by    -13.95737926673493     
Qu       3593 E=      -62.3109246510 steps=  253 RMS= 0.57407E-04 Markov E=    -63.06997577     t=      498.3
 GROUPROTATION> Rotating group NH2 by    -172.9268644076180     
 GROUPROTATION> Rotating group CH2CH31 by     38.73179146262694     
Qu       3594 E=      -63.0028011973 steps=  235 RMS= 0.32237E-04 Markov E=    -62.31092465     t=      498.5
 GROUPROTATION> Rotating group COO by    -71.63452760369879     
 GROUPROTATION> Rotating group NH2 by     135.8625961076529     
 GROUPROTATION> Rotating group AMIDE by     20.18303700639995     
Qu       3595 E=      -62.3109244136 steps=  225 RMS= 0.56165E-04 Markov E=    -63.00280120     t=      498.6
 GROUPROTATION> Rotating group COO by     122.3117070864235     
 GROUPROTATION> Rotating group AMIDE by     62.14557797564984     
 GROUPROTATION> Rotating group CH2CH31 by    -139.7161355883634     
Qu       3596 E=      -63.7701914996 steps=  261 RMS= 0.89802E-04 Markov E=    -63.00280120     t=      498.7
 GROUPROTATION> Rotating group NH2 by    -9.411269056809974     
 GROUPROTATION> Rotating group AMIDE by    -48.81765931437133     
 GROUPROTATION> Rotating group CH2CH31 by    -105.0789931809404     
 GROUPROTATION> Rotating group CH2CH32 by     6.376820488301504     
 GROUPROTATION> Rotating group 2CH2CH3 by    -92.62443995878593     
 GROUPROTATION> Rotating group O2CH2CH3 by     86.44093893686656     
Qu       3597 E=      -60.1873808242 steps=  363 RMS= 0.72554E-04 Markov E=    -63.77019150     t=      499.0
 GROUPROTATION> Rotating group NH2 by     139.0825399209810     
 GROUPROTATION> Rotating group 2CH2CH3 by    -57.92224299971067     
Qu       3598 E=      -63.0699752173 steps=  291 RMS= 0.99447E-04 Markov E=    -63.77019150     t=      499.1
 GROUPROTATION> Rotating group COO by     81.76537382188637     
 GROUPROTATION> Rotating group NH2 by     65.32188807467871     
 GROUPROTATION> Rotating group AMIDE by    -30.61694931332308     
 GROUPROTATION> Rotating group CH2CH31 by     30.01896945062818     
Qu       3599 E=      -64.2312206919 steps=  232 RMS= 0.73405E-04 Markov E=    -63.06997522     t=      499.3
 GROUPROTATION> Rotating group COO by     37.85223419448586     
 GROUPROTATION> Rotating group NH2 by     32.83168231271974     
Qu       3600 E=      -64.2312184967 steps=  194 RMS= 0.98451E-04 Markov E=    -64.23122069     t=      499.4
Acceptance ratio for previous     50 steps=  0.6800  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group 2CH2CH3 by     73.98337732453432     
Qu       3601 E=      -61.7301836261 steps=  286 RMS= 0.42051E-04 Markov E=    -64.23121850     t=      499.6
 GROUPROTATION> Rotating group CH2CH32 by     110.8021426596359     
Qu       3602 E=      -63.1438183963 steps=  210 RMS= 0.65488E-04 Markov E=    -64.23121850     t=      499.7
 GROUPROTATION> Rotating group COO by     153.8923065085586     
 GROUPROTATION> Rotating group NH2 by    -60.51348650704724     
 GROUPROTATION> Rotating group AMIDE by     117.5823816955982     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.4570371021697     
Qu       3603 E=      -55.5845972880 steps=  266 RMS= 0.37727E-04 Markov E=    -64.23121850     t=      499.8
 GROUPROTATION> Rotating group COO by    -111.6786815700860     
 GROUPROTATION> Rotating group NH2 by    -38.29228585714470     
 GROUPROTATION> Rotating group CH2CH32 by    0.8990780256710985     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.63756717000419     
Qu       3604 E=      -61.7301842682 steps=  260 RMS= 0.46735E-04 Markov E=    -64.23121850     t=      500.0
 GROUPROTATION> Rotating group AMIDE by    -157.9939967938322     
 GROUPROTATION> Rotating group CH2CH31 by    -154.9092418061593     
 GROUPROTATION> Rotating group 2CH2CH3 by    -146.0311496805315     
 GROUPROTATION> Rotating group O2CH2CH3 by     132.2662545654550     
Qu       3605 E=      -55.0722142932 steps=  242 RMS= 0.62337E-04 Markov E=    -64.23121850     t=      500.1
 GROUPROTATION> Rotating group COO by    -120.2082187095340     
 GROUPROTATION> Rotating group AMIDE by     55.60567759735240     
 GROUPROTATION> Rotating group O2CH2CH3 by     132.9793661012745     
Qu       3606 E=      -61.7301842677 steps=  308 RMS= 0.67395E-04 Markov E=    -64.23121850     t=      500.3
 GROUPROTATION> Rotating group NH2 by     97.47154304186621     
 GROUPROTATION> Rotating group CH2CH31 by     27.72875351728908     
 GROUPROTATION> Rotating group O2CH2CH3 by     106.4795135506459     
Qu       3607 E=      -61.2238425738 steps=  234 RMS= 0.87040E-04 Markov E=    -64.23121850     t=      500.4
 GROUPROTATION> Rotating group NH2 by    -131.0057826656038     
 GROUPROTATION> Rotating group AMIDE by     69.75241981658471     
Qu       3608 E=      -63.0699752180 steps=  257 RMS= 0.99915E-04 Markov E=    -64.23121850     t=      500.6
 GROUPROTATION> Rotating group COO by     25.71354114929404     
 GROUPROTATION> Rotating group AMIDE by    -44.57884213810696     
 GROUPROTATION> Rotating group CH2CH31 by     91.85008354396895     
 GROUPROTATION> Rotating group CH2CH32 by     131.4948540715079     
Qu       3609 E=      -59.6733792653 steps=  276 RMS= 0.99684E-04 Markov E=    -63.06997522     t=      500.7
 GROUPROTATION> Rotating group COO by    -139.3294899783182     
 GROUPROTATION> Rotating group CH2CH31 by     48.45009435291346     
Qu       3610 E=      -63.0699757675 steps=  241 RMS= 0.44159E-04 Markov E=    -63.06997522     t=      500.9
 GROUPROTATION> Rotating group COO by     116.1094800867058     
 GROUPROTATION> Rotating group CH2CH32 by     146.9689277894585     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.1827747708511     
Qu       3611 E=      -58.0076395034 steps=  253 RMS= 0.90250E-04 Markov E=    -63.06997577     t=      501.0
 GROUPROTATION> Rotating group NH2 by    -40.15731583239113     
 GROUPROTATION> Rotating group CH2CH32 by     124.9642209189284     
 GROUPROTATION> Rotating group 2CH2CH3 by    -77.06648059963209     
Qu       3612 E=      -62.0126172470 steps=  295 RMS= 0.93702E-04 Markov E=    -63.06997577     t=      501.2
 GROUPROTATION> Rotating group COO by    -75.93161015306221     
 GROUPROTATION> Rotating group NH2 by    -65.12994465036822     
 GROUPROTATION> Rotating group CH2CH31 by    -93.25363881130654     
 GROUPROTATION> Rotating group CH2CH32 by     157.4590229440703     
 GROUPROTATION> Rotating group 2CH2CH3 by    -141.9854552285484     
Qu       3613 E=      -58.1271261007 steps=  270 RMS= 0.27157E-04 Markov E=    -62.01261725     t=      501.3
 GROUPROTATION> Rotating group CH2CH31 by    -64.50617247378889     
 GROUPROTATION> Rotating group CH2CH32 by    -151.5297512664578     
Qu       3614 E=      -63.0699757673 steps=  263 RMS= 0.37574E-04 Markov E=    -62.01261725     t=      501.5
 GROUPROTATION> Rotating group COO by    -173.6258571603295     
 GROUPROTATION> Rotating group 2CH2CH3 by     153.9368637979050     
Qu       3615 E=      -60.6039558764 steps=  359 RMS= 0.60380E-04 Markov E=    -63.06997577     t=      501.7
 GROUPROTATION> Rotating group NH2 by     61.63368451773226     
 GROUPROTATION> Rotating group AMIDE by     36.92465226841853     
 GROUPROTATION> Rotating group CH2CH32 by     15.80014712588939     
 GROUPROTATION> Rotating group 2CH2CH3 by     64.89695805604818     
 GROUPROTATION> Rotating group O2CH2CH3 by     127.7729312051715     
Qu       3616 E=      -60.4373813586 steps=  276 RMS= 0.19712E-04 Markov E=    -63.06997577     t=      501.8
 GROUPROTATION> Rotating group COO by     136.8219446259356     
 GROUPROTATION> Rotating group AMIDE by     1.625277875737714     
 GROUPROTATION> Rotating group CH2CH31 by    -16.46297507581668     
 GROUPROTATION> Rotating group 2CH2CH3 by     22.36854440388766     
Qu       3617 E=      -60.4373808870 steps=  206 RMS= 0.73355E-04 Markov E=    -60.43738136     t=      501.9
 GROUPROTATION> Rotating group COO by     167.0082266667351     
 GROUPROTATION> Rotating group NH2 by    -69.88974323945125     
 GROUPROTATION> Rotating group CH2CH32 by     57.42705840691758     
 GROUPROTATION> Rotating group O2CH2CH3 by    -19.04962459463459     
Qu       3618 E=      -60.7456291761 steps=  243 RMS= 0.47267E-04 Markov E=    -60.43738089     t=      502.1
 GROUPROTATION> Rotating group COO by    -114.1906761590357     
 GROUPROTATION> Rotating group NH2 by     96.66115066010870     
 GROUPROTATION> Rotating group AMIDE by     86.25946652108371     
 GROUPROTATION> Rotating group CH2CH31 by     29.57094669498344     
Qu       3619 E=      -61.7474409929 steps=  260 RMS= 0.33386E-04 Markov E=    -60.74562918     t=      502.2
 GROUPROTATION> Rotating group COO by    -64.05169000339468     
 GROUPROTATION> Rotating group NH2 by    -49.49401063269124     
 GROUPROTATION> Rotating group CH2CH31 by     135.7971659526266     
 GROUPROTATION> Rotating group CH2CH32 by     122.6417083472414     
Qu       3620 E=      -61.9845342906 steps=  219 RMS= 0.78218E-04 Markov E=    -61.74744099     t=      502.3
 GROUPROTATION> Rotating group CH2CH31 by     79.73797267548419     
 GROUPROTATION> Rotating group 2CH2CH3 by     116.5456327473594     
Qu       3621 E=      -58.4129034350 steps=  221 RMS= 0.94849E-04 Markov E=    -61.98453429     t=      502.5
 GROUPROTATION> Rotating group NH2 by     40.42027095659385     
 GROUPROTATION> Rotating group CH2CH32 by     34.61447231295330     
 GROUPROTATION> Rotating group 2CH2CH3 by     40.22767138346413     
 GROUPROTATION> Rotating group O2CH2CH3 by    -131.2462079008419     
Qu       3622 E=      -62.7610909548 steps=  325 RMS= 0.91764E-04 Markov E=    -61.98453429     t=      502.7
 GROUPROTATION> Rotating group NH2 by    -39.42568046886990     
Qu       3623 E=      -62.7610909383 steps=  210 RMS= 0.28825E-04 Markov E=    -62.76109095     t=      502.8
 GROUPROTATION> Rotating group COO by     38.51961702847666     
 GROUPROTATION> Rotating group CH2CH32 by     16.11054358957665     
Qu       3624 E=      -62.7610908090 steps=  220 RMS= 0.83316E-04 Markov E=    -62.76109094     t=      502.9
 GROUPROTATION> Rotating group COO by    -157.2326579994288     
Qu       3625 E=      -62.7610911668 steps=  201 RMS= 0.43009E-04 Markov E=    -62.76109081     t=      503.0
 GROUPROTATION> Rotating group COO by     97.31136685317246     
 GROUPROTATION> Rotating group NH2 by     77.37173762162122     
 GROUPROTATION> Rotating group CH2CH32 by    -176.8344777757139     
Qu       3626 E=      -60.3542073077 steps=  250 RMS= 0.94284E-04 Markov E=    -62.76109117     t=      503.1
 GROUPROTATION> Rotating group COO by    -87.23413553146773     
 GROUPROTATION> Rotating group CH2CH32 by    -36.26454731618398     
 GROUPROTATION> Rotating group 2CH2CH3 by    -75.94699762583218     
Qu       3627 E=      -62.7610914316 steps=  295 RMS= 0.84188E-04 Markov E=    -62.76109117     t=      503.3
 GROUPROTATION> Rotating group COO by     65.39978397426333     
 GROUPROTATION> Rotating group NH2 by     123.0298277302098     
 GROUPROTATION> Rotating group AMIDE by    -103.9203824945963     
 GROUPROTATION> Rotating group CH2CH31 by     146.4314830089800     
 GROUPROTATION> Rotating group CH2CH32 by     129.6526118407973     
Qu       3628 E=      -60.7889975741 steps=  248 RMS= 0.99762E-04 Markov E=    -62.76109143     t=      503.5
 GROUPROTATION> Rotating group COO by    -58.08525733195917     
 GROUPROTATION> Rotating group NH2 by    -172.8742575940609     
 GROUPROTATION> Rotating group AMIDE by    -155.6136874474863     
 GROUPROTATION> Rotating group CH2CH31 by    -116.6952516677292     
Qu       3629 E=      -57.4055112589 steps=  249 RMS= 0.98923E-04 Markov E=    -62.76109143     t=      503.6
 GROUPROTATION> Rotating group COO by     128.0574496300314     
 GROUPROTATION> Rotating group NH2 by    -104.7044236946236     
 GROUPROTATION> Rotating group AMIDE by    -162.7519187936934     
 GROUPROTATION> Rotating group 2CH2CH3 by    -106.2964788481793     
Qu       3630 E=      -54.3622211533 steps=  228 RMS= 0.94437E-04 Markov E=    -62.76109143     t=      503.7
 GROUPROTATION> Rotating group NH2 by    -4.732230271988982     
Qu       3631 E=      -62.7610911889 steps=  168 RMS= 0.79012E-04 Markov E=    -62.76109143     t=      503.8
 GROUPROTATION> Rotating group COO by    -26.25954705971409     
 GROUPROTATION> Rotating group NH2 by     61.55803975516285     
 GROUPROTATION> Rotating group CH2CH31 by     68.78965750014126     
 GROUPROTATION> Rotating group CH2CH32 by    -39.23675633636623     
 GROUPROTATION> Rotating group 2CH2CH3 by    -59.74578655903074     
Qu       3632 E=      -61.5267326154 steps=  242 RMS= 0.85293E-04 Markov E=    -62.76109119     t=      503.9
 GROUPROTATION> Rotating group NH2 by     10.68568967565360     
 GROUPROTATION> Rotating group CH2CH31 by    -22.12437284448002     
 GROUPROTATION> Rotating group O2CH2CH3 by     98.86374174679437     
Qu       3633 E=      -62.6408162887 steps=  280 RMS= 0.33863E-04 Markov E=    -61.52673262     t=      504.1
 GROUPROTATION> Rotating group COO by     59.42714291214158     
 GROUPROTATION> Rotating group NH2 by     152.2746099351201     
 GROUPROTATION> Rotating group AMIDE by    -129.2379211603700     
 GROUPROTATION> Rotating group CH2CH32 by    -118.8198767529621     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.7169361205458     
 GROUPROTATION> Rotating group O2CH2CH3 by     178.7871865566719     
Qu       3634 E=      -54.3222074241 steps=  245 RMS= 0.52735E-04 Markov E=    -62.64081629     t=      504.2
 GROUPROTATION> Rotating group COO by     60.38258298962835     
 GROUPROTATION> Rotating group NH2 by     154.2369526415153     
 GROUPROTATION> Rotating group AMIDE by    -101.7436848934604     
 GROUPROTATION> Rotating group CH2CH31 by     30.61763563168638     
 GROUPROTATION> Rotating group CH2CH32 by     154.7489535111204     
 GROUPROTATION> Rotating group 2CH2CH3 by     129.6086014973140     
Qu       3635 E=      -57.3711395501 steps=  254 RMS= 0.40703E-04 Markov E=    -62.64081629     t=      504.4
 GROUPROTATION> Rotating group NH2 by    -168.2235200895967     
 GROUPROTATION> Rotating group 2CH2CH3 by    -68.61663938686964     
 GROUPROTATION> Rotating group O2CH2CH3 by     30.50695258472103     
Qu       3636 E=      -60.3838098384 steps=  250 RMS= 0.90264E-04 Markov E=    -62.64081629     t=      504.5
 GROUPROTATION> Rotating group COO by     156.2119810460388     
 GROUPROTATION> Rotating group AMIDE by    -146.9348943166664     
Qu       3637 E=      -59.9411307993 steps=  217 RMS= 0.52406E-05 Markov E=    -62.64081629     t=      504.6
 GROUPROTATION> Rotating group COO by    -43.94088885992703     
 GROUPROTATION> Rotating group AMIDE by    -28.95976159467325     
 GROUPROTATION> Rotating group CH2CH31 by     119.5583194540163     
 GROUPROTATION> Rotating group O2CH2CH3 by     111.7113820911370     
Qu       3638 E=      -59.8032593046 steps=  247 RMS= 0.83939E-04 Markov E=    -62.64081629     t=      504.8
 GROUPROTATION> Rotating group CH2CH31 by    -90.79426846845203     
 GROUPROTATION> Rotating group CH2CH32 by     29.46552376895851     
Qu       3639 E=      -62.7610914333 steps=  249 RMS= 0.34997E-04 Markov E=    -62.64081629     t=      504.9
 GROUPROTATION> Rotating group COO by    -120.7769085905779     
 GROUPROTATION> Rotating group NH2 by     151.3864269432611     
 GROUPROTATION> Rotating group AMIDE by    -110.9847723751819     
 GROUPROTATION> Rotating group CH2CH32 by    -82.16017500990476     
Qu       3640 E=      -58.5040615532 steps=  244 RMS= 0.49086E-04 Markov E=    -62.76109143     t=      505.1
 GROUPROTATION> Rotating group COO by    -151.2804762138178     
 GROUPROTATION> Rotating group CH2CH31 by    -178.0343296710789     
Qu       3641 E=      -60.8623276987 steps=  221 RMS= 0.83385E-04 Markov E=    -62.76109143     t=      505.2
 GROUPROTATION> Rotating group COO by    -169.3805935241882     
 GROUPROTATION> Rotating group CH2CH31 by    -41.61013380238990     
 GROUPROTATION> Rotating group O2CH2CH3 by    -62.72474830395668     
Qu       3642 E=      -62.7610909484 steps=  260 RMS= 0.78471E-04 Markov E=    -62.76109143     t=      505.3
 GROUPROTATION> Rotating group COO by    -3.599945703644711     
 GROUPROTATION> Rotating group NH2 by    -65.74388244159884     
 GROUPROTATION> Rotating group AMIDE by    -108.8497415044918     
 GROUPROTATION> Rotating group 2CH2CH3 by     12.34902191163959     
Qu       3643 E=      -60.1273210343 steps=  245 RMS= 0.24714E-04 Markov E=    -62.76109095     t=      505.5
 GROUPROTATION> Rotating group COO by     97.03859890905331     
 GROUPROTATION> Rotating group CH2CH31 by     131.4559283870095     
 GROUPROTATION> Rotating group CH2CH32 by    -72.10941936498428     
Qu       3644 E=      -62.3200125233 steps=  264 RMS= 0.18161E-04 Markov E=    -62.76109095     t=      505.6
 GROUPROTATION> Rotating group COO by     60.56254734598178     
 GROUPROTATION> Rotating group NH2 by     49.57341294779282     
 GROUPROTATION> Rotating group CH2CH31 by     19.64857494057165     
 GROUPROTATION> Rotating group CH2CH32 by    -30.42563002530493     
Qu       3645 E=      -62.3200125221 steps=  243 RMS= 0.56145E-04 Markov E=    -62.32001252     t=      505.7
 GROUPROTATION> Rotating group CH2CH31 by     29.38394995743025     
 GROUPROTATION> Rotating group O2CH2CH3 by     108.3804563850829     
Qu       3646 E=      -62.7253740918 steps=  259 RMS= 0.67529E-04 Markov E=    -62.32001252     t=      505.9
 GROUPROTATION> Rotating group AMIDE by     7.842308622166438     
 GROUPROTATION> Rotating group O2CH2CH3 by     95.99246563653246     
Qu       3647 E=      -62.2580383857 steps=  248 RMS= 0.38244E-04 Markov E=    -62.72537409     t=      506.0
 GROUPROTATION> Rotating group COO by    -74.73708352437711     
 GROUPROTATION> Rotating group NH2 by    -129.8733438715070     
Qu       3648 E=      -61.1478599169 steps=  236 RMS= 0.40277E-04 Markov E=    -62.25803839     t=      506.2
 GROUPROTATION> Rotating group COO by     89.46832092863330     
 GROUPROTATION> Rotating group AMIDE by     115.5965229745439     
 GROUPROTATION> Rotating group CH2CH31 by    -117.6442524308217     
 GROUPROTATION> Rotating group 2CH2CH3 by     163.3399937097489     
Qu       3649 E=      -53.7682244270 steps=  331 RMS= 0.66175E-04 Markov E=    -62.25803839     t=      506.3
 GROUPROTATION> Rotating group COO by     106.9688552054424     
 GROUPROTATION> Rotating group AMIDE by    -54.52021019485054     
 GROUPROTATION> Rotating group CH2CH31 by    -142.7984509819808     
 GROUPROTATION> Rotating group CH2CH32 by     79.82987106819141     
 GROUPROTATION> Rotating group O2CH2CH3 by     179.4420734585958     
Qu       3650 E=      -59.4144964171 steps=  270 RMS= 0.74636E-04 Markov E=    -62.25803839     t=      506.5
Acceptance ratio for previous     50 steps=  0.4600  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -163.0442169156712     
 GROUPROTATION> Rotating group AMIDE by     117.6482929107143     
 GROUPROTATION> Rotating group O2CH2CH3 by    -140.6012954474542     
Qu       3651 E=      -61.3272466576 steps=  468 RMS= 0.79775E-04 Markov E=    -62.25803839     t=      506.8
 GROUPROTATION> Rotating group COO by     142.3563332276907     
 GROUPROTATION> Rotating group NH2 by    -89.36653415349632     
 GROUPROTATION> Rotating group O2CH2CH3 by    -6.961707626212146     
Qu       3652 E=      -61.9911841233 steps=  223 RMS= 0.44588E-04 Markov E=    -61.32724666     t=      506.9
 GROUPROTATION> Rotating group COO by     91.85093020219324     
 GROUPROTATION> Rotating group NH2 by    -51.22086673132445     
Qu       3653 E=      -61.9911844439 steps=  241 RMS= 0.46007E-04 Markov E=    -61.99118412     t=      507.1
 GROUPROTATION> Rotating group COO by     33.88465955825129     
 GROUPROTATION> Rotating group NH2 by    -138.7694424754268     
 GROUPROTATION> Rotating group AMIDE by    -55.83460321620593     
 GROUPROTATION> Rotating group O2CH2CH3 by    -133.8364384528656     
Qu       3654 E=      -60.9983595005 steps=  225 RMS= 0.86552E-04 Markov E=    -61.99118444     t=      507.2
 GROUPROTATION> Rotating group COO by    -163.4809672786839     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.08730524922446     
Qu       3655 E=      -58.6696419647 steps=  275 RMS= 0.94779E-04 Markov E=    -60.99835950     t=      507.3
 GROUPROTATION> Rotating group COO by     61.52851795760413     
 GROUPROTATION> Rotating group O2CH2CH3 by    -92.43497161351024     
Qu       3656 E=      -62.2580377736 steps=  225 RMS= 0.99223E-04 Markov E=    -60.99835950     t=      507.5
 GROUPROTATION> Rotating group CH2CH31 by     164.9895913024018     
 GROUPROTATION> Rotating group CH2CH32 by     81.48889088723034     
Qu       3657 E=      -59.7983378292 steps=  277 RMS= 0.35915E-04 Markov E=    -62.25803777     t=      507.6
 GROUPROTATION> Rotating group NH2 by     90.07353307652347     
 GROUPROTATION> Rotating group AMIDE by     50.13758469939770     
 GROUPROTATION> Rotating group CH2CH31 by    -165.4574372572486     
Qu       3658 E=      -62.7509765263 steps=  228 RMS= 0.34290E-04 Markov E=    -59.79833783     t=      507.7
 GROUPROTATION> Rotating group NH2 by    -8.179676287282280     
 GROUPROTATION> Rotating group AMIDE by    -130.1940178687372     
 GROUPROTATION> Rotating group O2CH2CH3 by    -110.8965148733875     
Qu       3659 E=      -60.0542943262 steps=  260 RMS= 0.52433E-04 Markov E=    -62.75097653     t=      507.9
 GROUPROTATION> Rotating group CH2CH31 by     28.18176946449209     
Qu       3660 E=      -62.7509765266 steps=  215 RMS= 0.31836E-04 Markov E=    -62.75097653     t=      508.0
 GROUPROTATION> Rotating group NH2 by    -122.6768424701078     
 GROUPROTATION> Rotating group CH2CH32 by    -145.9979297008227     
Qu       3661 E=      -62.7253740080 steps=  204 RMS= 0.62756E-04 Markov E=    -62.75097653     t=      508.1
 GROUPROTATION> Rotating group COO by    -85.93702876755498     
 GROUPROTATION> Rotating group AMIDE by    -58.65980311486729     
Qu       3662 E=      -62.7253740918 steps=  253 RMS= 0.50488E-04 Markov E=    -62.72537401     t=      508.3
 GROUPROTATION> Rotating group CH2CH31 by     18.78393728330636     
 GROUPROTATION> Rotating group 2CH2CH3 by     10.44543011010761     
Qu       3663 E=      -62.7253740924 steps=  221 RMS= 0.56409E-04 Markov E=    -62.72537409     t=      508.4
 GROUPROTATION> Rotating group COO by     31.27699214836716     
 GROUPROTATION> Rotating group NH2 by    -131.5512145297415     
 GROUPROTATION> Rotating group CH2CH31 by     7.221119762928798     
 GROUPROTATION> Rotating group 2CH2CH3 by     121.8331241548663     
Qu       3664 E=      -59.5808090788 steps=  245 RMS= 0.48157E-04 Markov E=    -62.72537409     t=      508.5
 GROUPROTATION> Rotating group NH2 by    -57.10308549248426     
 GROUPROTATION> Rotating group 2CH2CH3 by     57.34451287618337     
Qu       3665 E=      -62.2580383841 steps=  253 RMS= 0.88845E-04 Markov E=    -62.72537409     t=      508.7
 GROUPROTATION> Rotating group NH2 by     8.135648454543999     
 GROUPROTATION> Rotating group AMIDE by     106.5318775506674     
 GROUPROTATION> Rotating group CH2CH31 by     125.9741043739795     
Qu       3666 E=      -61.7474415881 steps=  268 RMS= 0.21771E-04 Markov E=    -62.72537409     t=      508.8
 GROUPROTATION> Rotating group COO by     107.3506936526939     
 GROUPROTATION> Rotating group CH2CH32 by     16.90433053386279     
Qu       3667 E=      -62.7253729375 steps=  214 RMS= 0.95066E-04 Markov E=    -62.72537409     t=      508.9
 GROUPROTATION> Rotating group COO by     158.3996202263467     
 GROUPROTATION> Rotating group CH2CH31 by     106.4707767946372     
 GROUPROTATION> Rotating group CH2CH32 by     116.0152821833262     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.5404624127007     
 GROUPROTATION> Rotating group O2CH2CH3 by    -172.7827645911864     
Qu       3668 E=      -61.0995700375 steps=  461 RMS= 0.69755E-04 Markov E=    -62.72537294     t=      509.2
 GROUPROTATION> Rotating group COO by     91.13237513204204     
 GROUPROTATION> Rotating group AMIDE by    -102.6597591207901     
 GROUPROTATION> Rotating group 2CH2CH3 by     85.06827078136216     
Qu       3669 E=      -58.0711050787 steps=  263 RMS= 0.94744E-04 Markov E=    -62.72537294     t=      509.4
 GROUPROTATION> Rotating group NH2 by     135.6452857488078     
 GROUPROTATION> Rotating group 2CH2CH3 by    -26.44059388078734     
Qu       3670 E=      -58.1945815759 steps=  220 RMS= 0.52692E-04 Markov E=    -58.07110508     t=      509.5
 GROUPROTATION> Rotating group COO by     34.49608738110644     
 GROUPROTATION> Rotating group AMIDE by     163.3525724474695     
 GROUPROTATION> Rotating group CH2CH32 by    -141.0899542637750     
 GROUPROTATION> Rotating group O2CH2CH3 by     72.11622192523373     
Qu       3671 E=      -60.1873814906 steps=  380 RMS= 0.84493E-04 Markov E=    -58.19458158     t=      509.7
 GROUPROTATION> Rotating group COO by     123.0720949845308     
 GROUPROTATION> Rotating group NH2 by   -0.8479577494962642     
 GROUPROTATION> Rotating group AMIDE by     43.26575799081734     
 GROUPROTATION> Rotating group CH2CH31 by    -170.3069812211087     
 GROUPROTATION> Rotating group CH2CH32 by     24.23607749679948     
 GROUPROTATION> Rotating group 2CH2CH3 by    -97.73088776213731     
 GROUPROTATION> Rotating group O2CH2CH3 by     43.58335554849899     
Qu       3672 E=      -60.0598091043 steps=  238 RMS= 0.81445E-04 Markov E=    -60.18738149     t=      509.9
 GROUPROTATION> Rotating group COO by     137.4215817292385     
 GROUPROTATION> Rotating group CH2CH32 by    -126.6796725056329     
 GROUPROTATION> Rotating group 2CH2CH3 by    -70.46859647536273     
Qu       3673 E=      -59.4072097352 steps=  254 RMS= 0.59759E-04 Markov E=    -60.05980910     t=      510.0
 GROUPROTATION> Rotating group COO by    -97.92424343234192     
 GROUPROTATION> Rotating group NH2 by    -177.3558755604512     
Qu       3674 E=      -59.7983369270 steps=  239 RMS= 0.84888E-04 Markov E=    -59.40720974     t=      510.1
 GROUPROTATION> Rotating group COO by    -107.2082313851966     
 GROUPROTATION> Rotating group NH2 by    -66.18908490800227     
 GROUPROTATION> Rotating group AMIDE by     163.5976357313446     
 GROUPROTATION> Rotating group O2CH2CH3 by     145.3187474736563     
Qu       3675 E=      -54.6668772210 steps=  250 RMS= 0.31760E-04 Markov E=    -59.79833693     t=      510.3
 GROUPROTATION> Rotating group COO by    -63.57757871281787     
 GROUPROTATION> Rotating group NH2 by     171.0144321351483     
 GROUPROTATION> Rotating group AMIDE by    -139.8339061802817     
 GROUPROTATION> Rotating group CH2CH31 by     44.21430457982596     
 GROUPROTATION> Rotating group 2CH2CH3 by     154.9812829689337     
Qu       3676 E=      -58.6062561998 steps=  284 RMS= 0.58538E-04 Markov E=    -59.79833693     t=      510.4
 GROUPROTATION> Rotating group NH2 by    -41.36892499973339     
 GROUPROTATION> Rotating group CH2CH31 by    -107.6285034917304     
 GROUPROTATION> Rotating group 2CH2CH3 by     126.8894802624113     
Qu       3677 E=      -58.4129053272 steps=  262 RMS= 0.82040E-04 Markov E=    -59.79833693     t=      510.6
 GROUPROTATION> Rotating group COO by     84.32466472004228     
 GROUPROTATION> Rotating group NH2 by    -55.05445220323109     
 GROUPROTATION> Rotating group CH2CH31 by    -43.33497334885267     
 GROUPROTATION> Rotating group CH2CH32 by    -7.298070021025306     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.48876880633512     
 GROUPROTATION> Rotating group O2CH2CH3 by    -97.82427071549013     
Qu       3678 E=      -54.3498932667 steps=  276 RMS= 0.56748E-04 Markov E=    -58.41290533     t=      510.7
 GROUPROTATION> Rotating group 2CH2CH3 by    -13.63720457796758     
Qu       3679 E=      -58.4129053275 steps=  212 RMS= 0.63796E-04 Markov E=    -58.41290533     t=      510.9
 GROUPROTATION> Rotating group NH2 by     169.8456089678361     
 GROUPROTATION> Rotating group AMIDE by    -7.757581658640231     
 GROUPROTATION> Rotating group O2CH2CH3 by    -34.52431590072937     
Qu       3680 E=      -57.6610414986 steps=  232 RMS= 0.41754E-04 Markov E=    -58.41290533     t=      511.0
 GROUPROTATION> Rotating group COO by    -128.6097613800423     
 GROUPROTATION> Rotating group AMIDE by    -11.42119424497666     
 GROUPROTATION> Rotating group CH2CH32 by    -74.32614933320184     
Qu       3681 E=      -60.6462253626 steps=  231 RMS= 0.43379E-04 Markov E=    -58.41290533     t=      511.1
 GROUPROTATION> Rotating group AMIDE by    -41.10019701789498     
 GROUPROTATION> Rotating group CH2CH32 by    -47.18804469383274     
 GROUPROTATION> Rotating group O2CH2CH3 by     152.5083911354950     
Qu       3682 E=      -57.3267854416 steps=  212 RMS= 0.53191E-04 Markov E=    -60.64622536     t=      511.2
 GROUPROTATION> Rotating group COO by     161.7988353566602     
 GROUPROTATION> Rotating group NH2 by    -144.7439002614565     
 GROUPROTATION> Rotating group AMIDE by    -50.95609345282243     
 GROUPROTATION> Rotating group O2CH2CH3 by     105.9259662531719     
Qu       3683 E=      -59.5808081668 steps=  358 RMS= 0.54417E-04 Markov E=    -60.64622536     t=      511.4
 GROUPROTATION> Rotating group COO by     90.79129197809685     
 GROUPROTATION> Rotating group CH2CH31 by     39.47263322889867     
Qu       3684 E=      -59.5808090793 steps=  247 RMS= 0.45889E-04 Markov E=    -59.58080817     t=      511.6
 GROUPROTATION> Rotating group NH2 by     160.6604199783927     
 GROUPROTATION> Rotating group AMIDE by    -81.97829976914188     
 GROUPROTATION> Rotating group CH2CH31 by    -170.0164553730077     
Qu       3685 E=      -59.0136720354 steps=  230 RMS= 0.75126E-04 Markov E=    -59.58080908     t=      511.7
 GROUPROTATION> Rotating group COO by     89.57647648687926     
 GROUPROTATION> Rotating group AMIDE by    -103.1175828850217     
 GROUPROTATION> Rotating group CH2CH31 by    -115.2877816614370     
 GROUPROTATION> Rotating group 2CH2CH3 by     2.985650025794282     
Qu       3686 E=      -58.0711041377 steps=  242 RMS= 0.97287E-04 Markov E=    -59.01367204     t=      511.8
 GROUPROTATION> Rotating group COO by    0.7219901001004736     
 GROUPROTATION> Rotating group NH2 by     68.80573048042694     
Qu       3687 E=      -58.6633200411 steps=  222 RMS= 0.97961E-04 Markov E=    -59.01367204     t=      512.0
 GROUPROTATION> Rotating group COO by    -5.427074038792519     
 GROUPROTATION> Rotating group NH2 by    -69.43669585804187     
 GROUPROTATION> Rotating group CH2CH31 by     149.9738494146225     
 GROUPROTATION> Rotating group O2CH2CH3 by     11.81432111166080     
Qu       3688 E=      -58.3495361068 steps=  224 RMS= 0.39117E-04 Markov E=    -58.66332004     t=      512.1
 GROUPROTATION> Rotating group COO by     126.9508079287120     
 GROUPROTATION> Rotating group NH2 by    -2.833193884465377     
 GROUPROTATION> Rotating group AMIDE by     139.8739262543074     
 GROUPROTATION> Rotating group CH2CH31 by     147.8556026112021     
 GROUPROTATION> Rotating group CH2CH32 by    -85.07529917710451     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.9966002009802     
Qu       3689 E=      -57.2256089469 steps=  278 RMS= 0.68489E-04 Markov E=    -58.34953611     t=      512.3
 GROUPROTATION> Rotating group COO by    -122.0090839624278     
 GROUPROTATION> Rotating group AMIDE by     52.97807776454543     
 GROUPROTATION> Rotating group CH2CH31 by     163.2722533704874     
 GROUPROTATION> Rotating group CH2CH32 by    -94.33677004761826     
Qu       3690 E=      -59.0529250948 steps=  245 RMS= 0.66781E-04 Markov E=    -58.34953611     t=      512.4
 GROUPROTATION> Rotating group COO by    -161.7980884040793     
 GROUPROTATION> Rotating group AMIDE by     129.9920104287536     
 GROUPROTATION> Rotating group 2CH2CH3 by     125.0794693063375     
 GROUPROTATION> Rotating group O2CH2CH3 by     136.4351533624740     
Qu       3691 E=      -57.6065854357 steps=  301 RMS= 0.45266E-04 Markov E=    -59.05292509     t=      512.6
 GROUPROTATION> Rotating group COO by    -65.78783372588767     
 GROUPROTATION> Rotating group NH2 by    -164.3420460342685     
 GROUPROTATION> Rotating group AMIDE by     73.25540256410427     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.10236076218769     
Qu       3692 E=      -59.4104995473 steps=  258 RMS= 0.72705E-04 Markov E=    -59.05292509     t=      512.7
 GROUPROTATION> Rotating group NH2 by     85.61794928333603     
 GROUPROTATION> Rotating group AMIDE by     29.58356233539013     
 GROUPROTATION> Rotating group CH2CH31 by     103.1499364579812     
Qu       3693 E=      -60.1421747257 steps=  234 RMS= 0.50389E-04 Markov E=    -59.41049955     t=      512.8
 GROUPROTATION> Rotating group COO by     14.93294547543145     
 GROUPROTATION> Rotating group NH2 by    -160.8805496255029     
 GROUPROTATION> Rotating group CH2CH31 by    -126.4646794095485     
 GROUPROTATION> Rotating group CH2CH32 by    -144.9547489655444     
Qu       3694 E=      -58.7299272514 steps=  228 RMS= 0.42012E-04 Markov E=    -60.14217473     t=      513.0
 GROUPROTATION> Rotating group AMIDE by     14.43632901290205     
 GROUPROTATION> Rotating group 2CH2CH3 by     62.10740720774225     
Qu       3695 E=      -58.7299272638 steps=  289 RMS= 0.52624E-04 Markov E=    -58.72992725     t=      513.1
 GROUPROTATION> Rotating group CH2CH31 by     126.1937251927446     
 GROUPROTATION> Rotating group 2CH2CH3 by     36.89532684934701     
Qu       3696 E=      -60.6828332739 steps=  224 RMS= 0.97214E-04 Markov E=    -58.72992726     t=      513.2
 GROUPROTATION> Rotating group COO by    -74.59925085633921     
 GROUPROTATION> Rotating group NH2 by    -32.89567912071096     
 GROUPROTATION> Rotating group CH2CH32 by    -143.2648227197269     
Qu       3697 E=      -59.1256142050 steps=  259 RMS= 0.95101E-04 Markov E=    -60.68283327     t=      513.4
 GROUPROTATION> Rotating group AMIDE by     83.07100150575098     
 GROUPROTATION> Rotating group CH2CH31 by     26.94736790341473     
Qu       3698 E=      -60.6828336743 steps=  265 RMS= 0.42817E-04 Markov E=    -60.68283327     t=      513.5
 GROUPROTATION> Rotating group COO by    -25.75018340943594     
 GROUPROTATION> Rotating group AMIDE by     139.0420269882342     
 GROUPROTATION> Rotating group CH2CH31 by     144.1101045220092     
 GROUPROTATION> Rotating group 2CH2CH3 by    -107.4368840023633     
Qu       3699 E=      -59.4759861053 steps=  287 RMS= 0.69878E-04 Markov E=    -60.68283367     t=      513.7
 GROUPROTATION> Rotating group COO by     163.8154589570436     
 GROUPROTATION> Rotating group NH2 by     31.18927561444256     
 GROUPROTATION> Rotating group CH2CH31 by     110.2420809761937     
 GROUPROTATION> Rotating group CH2CH32 by    -84.99750063888847     
Qu       3700 E=      -61.1478599167 steps=  244 RMS= 0.64020E-04 Markov E=    -60.68283367     t=      513.8
Acceptance ratio for previous     50 steps=  0.6800  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by     13.99590210329254     
 GROUPROTATION> Rotating group AMIDE by     94.17863120556177     
Qu       3701 E=      -61.1478599159 steps=  298 RMS= 0.82587E-04 Markov E=    -61.14785992     t=      514.1
 GROUPROTATION> Rotating group COO by    -84.07170620670017     
 GROUPROTATION> Rotating group AMIDE by     91.28332779270835     
 GROUPROTATION> Rotating group 2CH2CH3 by     8.354344206767022     
Qu       3702 E=      -61.1478596945 steps=  245 RMS= 0.93052E-04 Markov E=    -61.14785992     t=      514.2
 GROUPROTATION> Rotating group COO by     160.8828095138172     
 GROUPROTATION> Rotating group NH2 by    -173.4272156262541     
 GROUPROTATION> Rotating group CH2CH31 by     25.64371470189483     
 GROUPROTATION> Rotating group CH2CH32 by     91.41972352618967     
Qu       3703 E=      -62.7509760401 steps=  292 RMS= 0.71927E-04 Markov E=    -61.14785969     t=      514.4
 GROUPROTATION> Rotating group COO by    -137.4273610752390     
 GROUPROTATION> Rotating group CH2CH31 by    -86.51805968865111     
Qu       3704 E=      -61.6797603108 steps=  226 RMS= 0.32378E-04 Markov E=    -62.75097604     t=      514.5
 GROUPROTATION> Rotating group COO by     1.970650853107125     
 GROUPROTATION> Rotating group NH2 by    -15.74831772478817     
 GROUPROTATION> Rotating group CH2CH32 by     83.94241366727464     
Qu       3705 E=      -61.5750235178 steps=  217 RMS= 0.57410E-04 Markov E=    -62.75097604     t=      514.6
 GROUPROTATION> Rotating group COO by     115.7897559201454     
 GROUPROTATION> Rotating group NH2 by     162.8663236076621     
 GROUPROTATION> Rotating group AMIDE by    -7.084090082171288     
Qu       3706 E=      -61.1557301474 steps=  219 RMS= 0.67328E-04 Markov E=    -61.57502352     t=      514.7
 GROUPROTATION> Rotating group NH2 by     122.7257910059151     
 GROUPROTATION> Rotating group CH2CH31 by    -93.57022903000365     
Qu       3707 E=      -60.5925590434 steps=  218 RMS= 0.77613E-04 Markov E=    -61.57502352     t=      514.9
 GROUPROTATION> Rotating group NH2 by     58.75548679914527     
 GROUPROTATION> Rotating group AMIDE by    -153.1527003897863     
 GROUPROTATION> Rotating group CH2CH31 by     89.37828070893737     
 GROUPROTATION> Rotating group O2CH2CH3 by     71.17329187792279     
Qu       3708 E=      -60.0154287620 steps=  331 RMS= 0.74432E-04 Markov E=    -60.59255904     t=      515.1
 GROUPROTATION> Rotating group COO by   -0.4450733372583038     
 GROUPROTATION> Rotating group NH2 by     125.5091272092253     
 GROUPROTATION> Rotating group AMIDE by    -127.8210400858477     
Qu       3709 E=      -61.5750235167 steps=  257 RMS= 0.87459E-04 Markov E=    -60.01542876     t=      515.2
 GROUPROTATION> Rotating group AMIDE by     128.2311776342969     
Qu       3710 E=      -60.1790006671 steps=  270 RMS= 0.36103E-04 Markov E=    -61.57502352     t=      515.4
 GROUPROTATION> Rotating group NH2 by    -130.1492192421889     
 GROUPROTATION> Rotating group AMIDE by     14.40245463668069     
 GROUPROTATION> Rotating group O2CH2CH3 by     143.0021172762426     
Qu       3711 E=      -57.6446201215 steps=  256 RMS= 0.36256E-04 Markov E=    -61.57502352     t=      515.5
 GROUPROTATION> Rotating group COO by    -99.44264182059170     
 GROUPROTATION> Rotating group CH2CH31 by    -66.07387933870825     
Qu       3712 E=      -61.2107972452 steps=  214 RMS= 0.78237E-04 Markov E=    -61.57502352     t=      515.6
 GROUPROTATION> Rotating group NH2 by     110.5057405515134     
 GROUPROTATION> Rotating group AMIDE by     58.47762415187670     
 GROUPROTATION> Rotating group 2CH2CH3 by     170.8689664074174     
Qu       3713 E=      -59.5945994848 steps=  298 RMS= 0.88409E-04 Markov E=    -61.21079725     t=      515.8
 GROUPROTATION> Rotating group COO by    -136.4888968770230     
 GROUPROTATION> Rotating group CH2CH31 by     45.41581370989810     
Qu       3714 E=      -59.5945986029 steps=  221 RMS= 0.86396E-04 Markov E=    -59.59459948     t=      515.9
 GROUPROTATION> Rotating group CH2CH31 by    -80.01544618964465     
 GROUPROTATION> Rotating group 2CH2CH3 by    -54.33416262007676     
 GROUPROTATION> Rotating group O2CH2CH3 by     62.76086879998384     
Qu       3715 E=      -57.9439086472 steps=  251 RMS= 0.72813E-04 Markov E=    -59.59459860     t=      516.0
 GROUPROTATION> Rotating group COO by    -80.83892777702121     
 GROUPROTATION> Rotating group NH2 by     121.4207153140194     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.9882862446779     
Qu       3716 E=      -61.7018477439 steps=  285 RMS= 0.62821E-04 Markov E=    -59.59459860     t=      516.2
 GROUPROTATION> Rotating group COO by     56.83260304427777     
Qu       3717 E=      -61.7018477454 steps=  221 RMS= 0.10244E-04 Markov E=    -61.70184774     t=      516.3
 GROUPROTATION> Rotating group NH2 by     97.99804854226424     
 GROUPROTATION> Rotating group O2CH2CH3 by    -60.51511391550780     
Qu       3718 E=      -63.0028008771 steps=  268 RMS= 0.98065E-04 Markov E=    -61.70184775     t=      516.5
Qu       3719 E=      -63.0028008771 steps=    0 RMS= 0.98065E-04 Markov E=    -63.00280088     t=      516.5
 GROUPROTATION> Rotating group 2CH2CH3 by     125.5005204157579     
Qu       3720 E=      -61.2107968607 steps=  273 RMS= 0.71271E-04 Markov E=    -63.00280088     t=      516.6
 GROUPROTATION> Rotating group COO by     134.5403755741887     
 GROUPROTATION> Rotating group NH2 by     77.65168374148287     
 GROUPROTATION> Rotating group CH2CH31 by     77.98370919296428     
 GROUPROTATION> Rotating group 2CH2CH3 by    -59.68901723256269     
Qu       3721 E=      -60.8110191970 steps=  254 RMS= 0.49784E-04 Markov E=    -63.00280088     t=      516.8
 GROUPROTATION> Rotating group COO by     176.5328714943573     
 GROUPROTATION> Rotating group NH2 by    -37.54590514789712     
 GROUPROTATION> Rotating group CH2CH31 by    -140.8895678876054     
 GROUPROTATION> Rotating group CH2CH32 by     24.02360301979912     
 GROUPROTATION> Rotating group O2CH2CH3 by    -33.11843993025337     
Qu       3722 E=      -63.7701918469 steps=  240 RMS= 0.58885E-04 Markov E=    -63.00280088     t=      516.9
 GROUPROTATION> Rotating group COO by     87.71502015008836     
 GROUPROTATION> Rotating group NH2 by     16.74244123241637     
 GROUPROTATION> Rotating group CH2CH31 by    -72.15357237304242     
 GROUPROTATION> Rotating group CH2CH32 by    -39.25333518041848     
 GROUPROTATION> Rotating group 2CH2CH3 by     178.2310260155100     
Qu       3723 E=      -59.6936045790 steps=  260 RMS= 0.44834E-04 Markov E=    -63.77019185     t=      517.1
 GROUPROTATION> Rotating group COO by    -69.10954510024590     
 GROUPROTATION> Rotating group NH2 by     149.6347969366772     
 GROUPROTATION> Rotating group 2CH2CH3 by     167.8053333415774     
Qu       3724 E=      -60.6039566406 steps=  333 RMS= 0.88318E-04 Markov E=    -63.77019185     t=      517.3
 GROUPROTATION> Rotating group COO by     94.95265370585255     
 GROUPROTATION> Rotating group NH2 by     2.517456031212415     
 GROUPROTATION> Rotating group AMIDE by     68.24575733929284     
 GROUPROTATION> Rotating group CH2CH31 by     138.8757430875854     
 GROUPROTATION> Rotating group CH2CH32 by    -9.412843562815150     
 GROUPROTATION> Rotating group O2CH2CH3 by    -118.3961896884008     
Qu       3725 E=      -57.4303743911 steps=  294 RMS= 0.85187E-04 Markov E=    -63.77019185     t=      517.4
 GROUPROTATION> Rotating group NH2 by     46.91975792028344     
 GROUPROTATION> Rotating group AMIDE by     166.4792686335865     
 GROUPROTATION> Rotating group CH2CH31 by     151.1822740717581     
 GROUPROTATION> Rotating group CH2CH32 by     149.1824212119623     
 GROUPROTATION> Rotating group O2CH2CH3 by     66.55532075815097     
Qu       3726 E=      -58.5040620200 steps=  314 RMS= 0.68250E-04 Markov E=    -63.77019185     t=      517.6
 GROUPROTATION> Rotating group NH2 by    -95.67868303197881     
 GROUPROTATION> Rotating group CH2CH31 by     141.5315256717410     
Qu       3727 E=      -63.4089889180 steps=  231 RMS= 0.62171E-04 Markov E=    -63.77019185     t=      517.7
 GROUPROTATION> Rotating group NH2 by    -74.00061903798445     
 GROUPROTATION> Rotating group CH2CH31 by     24.64534482106213     
Qu       3728 E=      -62.3109246505 steps=  284 RMS= 0.84482E-04 Markov E=    -63.40898892     t=      517.9
 GROUPROTATION> Rotating group COO by     83.82703593391265     
 GROUPROTATION> Rotating group AMIDE by     2.535320412154509     
 GROUPROTATION> Rotating group CH2CH31 by     110.4041827839473     
 GROUPROTATION> Rotating group CH2CH32 by    -57.93738404535945     
Qu       3729 E=      -63.4083072044 steps=  258 RMS= 0.72678E-04 Markov E=    -63.40898892     t=      518.0
 GROUPROTATION> Rotating group NH2 by    -137.7881269065071     
 GROUPROTATION> Rotating group 2CH2CH3 by     120.4237343124324     
Qu       3730 E=      -61.1557301484 steps=  250 RMS= 0.32377E-04 Markov E=    -63.40830720     t=      518.2
 GROUPROTATION> Rotating group NH2 by     93.08519692034902     
Qu       3731 E=      -63.1044423914 steps=  221 RMS= 0.21426E-04 Markov E=    -63.40830720     t=      518.3
 GROUPROTATION> Rotating group NH2 by    -44.44554563918100     
Qu       3732 E=      -63.1044422837 steps=  196 RMS= 0.63527E-04 Markov E=    -63.10444239     t=      518.4
 GROUPROTATION> Rotating group COO by     38.14916613909664     
 GROUPROTATION> Rotating group NH2 by     143.1744087065427     
 GROUPROTATION> Rotating group CH2CH31 by     149.3557254838840     
 GROUPROTATION> Rotating group CH2CH32 by    -149.4469915899957     
 GROUPROTATION> Rotating group 2CH2CH3 by     119.1079753404116     
Qu       3733 E=      -58.8174922089 steps=  259 RMS= 0.91118E-04 Markov E=    -63.10444228     t=      518.6
 GROUPROTATION> Rotating group NH2 by    -145.7776786715559     
 GROUPROTATION> Rotating group AMIDE by    -88.67030325748608     
 GROUPROTATION> Rotating group O2CH2CH3 by     126.8187147539512     
Qu       3734 E=      -62.3405989333 steps=  268 RMS= 0.95733E-04 Markov E=    -63.10444228     t=      518.7
 GROUPROTATION> Rotating group COO by     7.708625168144110     
 GROUPROTATION> Rotating group CH2CH31 by     108.9322696857479     
 GROUPROTATION> Rotating group CH2CH32 by     110.3457240211632     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.44590526346605     
Qu       3735 E=      -61.7474415867 steps=  239 RMS= 0.81903E-04 Markov E=    -62.34059893     t=      518.8
 GROUPROTATION> Rotating group NH2 by     125.8270405208264     
 GROUPROTATION> Rotating group CH2CH31 by    -175.8119776534124     
 GROUPROTATION> Rotating group 2CH2CH3 by    -103.1701435682590     
 GROUPROTATION> Rotating group O2CH2CH3 by     81.76983631968825     
Qu       3736 E=      -61.2107973563 steps=  310 RMS= 0.73985E-04 Markov E=    -62.34059893     t=      519.0
 GROUPROTATION> Rotating group NH2 by     107.4756481930499     
 GROUPROTATION> Rotating group CH2CH31 by    -100.7675247904380     
 GROUPROTATION> Rotating group CH2CH32 by     30.81737383247391     
Qu       3737 E=      -61.2107973575 steps=  236 RMS= 0.60442E-04 Markov E=    -62.34059893     t=      519.1
 GROUPROTATION> Rotating group COO by    -112.3161295059587     
 GROUPROTATION> Rotating group NH2 by    -30.44632376050075     
 GROUPROTATION> Rotating group CH2CH31 by     16.40972820087255     
 GROUPROTATION> Rotating group 2CH2CH3 by    -80.87084107026526     
Qu       3738 E=      -63.4083067719 steps=  277 RMS= 0.26447E-04 Markov E=    -62.34059893     t=      519.3
 GROUPROTATION> Rotating group COO by    -141.0341121991110     
 GROUPROTATION> Rotating group NH2 by    -12.26777398969574     
 GROUPROTATION> Rotating group AMIDE by     127.8018501709463     
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.87402801507973     
Qu       3739 E=      -59.3922645089 steps=  273 RMS= 0.67912E-04 Markov E=    -63.40830677     t=      519.5
 GROUPROTATION> Rotating group AMIDE by    -66.46884256641900     
 GROUPROTATION> Rotating group CH2CH32 by     92.85029755618925     
 GROUPROTATION> Rotating group 2CH2CH3 by    -15.92261478367985     
Qu       3740 E=      -62.3200119704 steps=  267 RMS= 0.56358E-04 Markov E=    -63.40830677     t=      519.6
 GROUPROTATION> Rotating group COO by     42.97051601703168     
 GROUPROTATION> Rotating group NH2 by    -63.35395660728148     
 GROUPROTATION> Rotating group AMIDE by     8.365001175642348     
 GROUPROTATION> Rotating group CH2CH31 by     167.8453566964645     
 GROUPROTATION> Rotating group CH2CH32 by     153.4284902440042     
 GROUPROTATION> Rotating group 2CH2CH3 by    -30.45213250771765     
Qu       3741 E=      -63.1438184219 steps=  263 RMS= 0.58843E-04 Markov E=    -63.40830677     t=      519.7
 GROUPROTATION> Rotating group COO by     137.1957367310648     
 GROUPROTATION> Rotating group NH2 by     39.72519581338568     
 GROUPROTATION> Rotating group AMIDE by    -171.0889759957238     
 GROUPROTATION> Rotating group CH2CH32 by    -33.67083543034840     
 GROUPROTATION> Rotating group 2CH2CH3 by     67.76676433568113     
Qu       3742 E=      -60.5854699816 steps=  276 RMS= 0.83879E-04 Markov E=    -63.14381842     t=      519.9
 GROUPROTATION> Rotating group COO by     128.7600005154994     
 GROUPROTATION> Rotating group NH2 by    -147.7484960042617     
 GROUPROTATION> Rotating group AMIDE by    -124.9795588457364     
 GROUPROTATION> Rotating group CH2CH31 by    -16.09485025927842     
 GROUPROTATION> Rotating group CH2CH32 by     8.751286326377183     
 GROUPROTATION> Rotating group 2CH2CH3 by    -75.89189452160676     
Qu       3743 E=      -59.4929542422 steps=  297 RMS= 0.87681E-04 Markov E=    -63.14381842     t=      520.1
 GROUPROTATION> Rotating group COO by    -26.26393199868114     
 GROUPROTATION> Rotating group NH2 by    -174.2302894051554     
 GROUPROTATION> Rotating group AMIDE by    -153.3589273855338     
 GROUPROTATION> Rotating group 2CH2CH3 by     118.7013767528790     
Qu       3744 E=      -58.0617226842 steps=  251 RMS= 0.93198E-04 Markov E=    -63.14381842     t=      520.2
 GROUPROTATION> Rotating group COO by    -168.3779721988961     
 GROUPROTATION> Rotating group CH2CH32 by     132.9251247802838     
 GROUPROTATION> Rotating group 2CH2CH3 by     110.3944465566806     
Qu       3745 E=      -59.8032593696 steps=  284 RMS= 0.94286E-04 Markov E=    -63.14381842     t=      520.4
 GROUPROTATION> Rotating group COO by    -36.78030308437426     
 GROUPROTATION> Rotating group NH2 by    -3.610376941662212     
 GROUPROTATION> Rotating group CH2CH31 by    -151.5085527634256     
 GROUPROTATION> Rotating group 2CH2CH3 by    -43.21141759429013     
Qu       3746 E=      -60.9183783399 steps=  248 RMS= 0.83008E-04 Markov E=    -63.14381842     t=      520.5
 GROUPROTATION> Rotating group COO by     25.70176048171698     
 GROUPROTATION> Rotating group NH2 by    -145.5683341048540     
 GROUPROTATION> Rotating group AMIDE by     174.9394757447271     
 GROUPROTATION> Rotating group O2CH2CH3 by     51.70104682175353     
Qu       3747 E=      -59.4929535648 steps=  255 RMS= 0.63117E-04 Markov E=    -63.14381842     t=      520.7
 GROUPROTATION> Rotating group AMIDE by    -28.27863598654435     
 GROUPROTATION> Rotating group CH2CH31 by     15.02087955389915     
 GROUPROTATION> Rotating group CH2CH32 by    -86.47843097498875     
 GROUPROTATION> Rotating group 2CH2CH3 by    -113.1589009209916     
Qu       3748 E=      -59.0529250170 steps=  218 RMS= 0.75118E-04 Markov E=    -63.14381842     t=      520.8
 GROUPROTATION> Rotating group COO by    -166.8711061968703     
 GROUPROTATION> Rotating group NH2 by    -71.95555176788911     
 GROUPROTATION> Rotating group AMIDE by    -80.62302302751556     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.1682719757721     
Qu       3749 E=      -57.4458445327 steps=  330 RMS= 0.43890E-04 Markov E=    -63.14381842     t=      521.0
 GROUPROTATION> Rotating group COO by     82.16478272693972     
 GROUPROTATION> Rotating group NH2 by     129.3970095845854     
 GROUPROTATION> Rotating group AMIDE by     127.2814438660334     
Qu       3750 E=      -60.6897922910 steps=  255 RMS= 0.94640E-04 Markov E=    -63.14381842     t=      521.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -27.73253701555912     
 GROUPROTATION> Rotating group CH2CH32 by    -66.07749525014796     
Qu       3751 E=      -64.2312206951 steps=  231 RMS= 0.25339E-04 Markov E=    -63.14381842     t=      521.2
 GROUPROTATION> Rotating group COO by    -79.59950011112423     
 GROUPROTATION> Rotating group NH2 by    -100.0128835749815     
 GROUPROTATION> Rotating group CH2CH32 by    -1.425318276935670     
Qu       3752 E=      -63.0699749977 steps=  224 RMS= 0.42065E-04 Markov E=    -64.23122070     t=      521.4
 GROUPROTATION> Rotating group COO by    -105.3762762120054     
 GROUPROTATION> Rotating group NH2 by     32.24121264392002     
 GROUPROTATION> Rotating group CH2CH31 by    -157.4035161023383     
Qu       3753 E=      -62.4392340596 steps=  274 RMS= 0.57683E-04 Markov E=    -63.06997500     t=      521.5
 GROUPROTATION> Rotating group CH2CH31 by     175.7854544540747     
Qu       3754 E=      -62.3109241338 steps=  276 RMS= 0.63150E-04 Markov E=    -63.06997500     t=      521.7
 GROUPROTATION> Rotating group NH2 by     62.02975346743273     
Qu       3755 E=      -63.4089884975 steps=  257 RMS= 0.62584E-04 Markov E=    -62.31092413     t=      521.8
 GROUPROTATION> Rotating group CH2CH31 by    -3.993612981740586     
 GROUPROTATION> Rotating group CH2CH32 by    -73.18742382479070     
Qu       3756 E=      -62.7610903737 steps=  235 RMS= 0.85001E-04 Markov E=    -63.40898850     t=      522.0
 GROUPROTATION> Rotating group CH2CH31 by    -11.91229906848128     
 GROUPROTATION> Rotating group 2CH2CH3 by    -152.3273905045363     
Qu       3757 E=      -58.8005737993 steps=  301 RMS= 0.76197E-04 Markov E=    -62.76109037     t=      522.2
 GROUPROTATION> Rotating group CH2CH31 by     133.7350058244746     
 GROUPROTATION> Rotating group 2CH2CH3 by     30.08113360922347     
Qu       3758 E=      -62.6408158129 steps=  227 RMS= 0.62978E-04 Markov E=    -62.76109037     t=      522.3
 GROUPROTATION> Rotating group NH2 by    -14.44168062377790     
 GROUPROTATION> Rotating group CH2CH31 by    -86.61708091562227     
 GROUPROTATION> Rotating group CH2CH32 by     167.1150844690483     
Qu       3759 E=      -63.4089884982 steps=  238 RMS= 0.64453E-04 Markov E=    -62.64081581     t=      522.4
 GROUPROTATION> Rotating group NH2 by    -147.9046692182500     
 GROUPROTATION> Rotating group CH2CH31 by    -69.50410966655330     
 GROUPROTATION> Rotating group 2CH2CH3 by    -175.5384170864325     
Qu       3760 E=      -57.9439086400 steps=  254 RMS= 0.98181E-04 Markov E=    -63.40898850     t=      522.6
 GROUPROTATION> Rotating group CH2CH32 by    -97.66102402599728     
Qu       3761 E=      -62.7610904910 steps=  213 RMS= 0.83389E-04 Markov E=    -63.40898850     t=      522.7
 GROUPROTATION> Rotating group COO by     99.88518214966884     
 GROUPROTATION> Rotating group NH2 by    -75.58247419196820     
 GROUPROTATION> Rotating group CH2CH31 by    -22.35866886406808     
 GROUPROTATION> Rotating group 2CH2CH3 by     70.24058615893983     
 GROUPROTATION> Rotating group O2CH2CH3 by    -139.6119806508870     
Qu       3762 E=      -59.7559869227 steps=  255 RMS= 0.93555E-04 Markov E=    -62.76109049     t=      522.8
 GROUPROTATION> Rotating group COO by    -99.39377295635306     
 GROUPROTATION> Rotating group NH2 by     78.73394452698187     
 GROUPROTATION> Rotating group 2CH2CH3 by     56.35457027309111     
 GROUPROTATION> Rotating group O2CH2CH3 by    -57.58124409854978     
Qu       3763 E=      -62.3814038722 steps=  291 RMS= 0.72342E-04 Markov E=    -62.76109049     t=      523.0
 GROUPROTATION> Rotating group NH2 by    -132.0039692719076     
 GROUPROTATION> Rotating group AMIDE by     63.81010212144471     
Qu       3764 E=      -61.6897087252 steps=  229 RMS= 0.93089E-04 Markov E=    -62.76109049     t=      523.1
 GROUPROTATION> Rotating group COO by    -164.9120484952271     
 GROUPROTATION> Rotating group AMIDE by    -168.3982403256726     
 GROUPROTATION> Rotating group CH2CH31 by    -67.86483873241535     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.24946686642323     
Qu       3765 E=      -57.4055112610 steps=  313 RMS= 0.76388E-04 Markov E=    -61.68970873     t=      523.3
 GROUPROTATION> Rotating group COO by    -18.25923644626352     
 GROUPROTATION> Rotating group NH2 by    -84.24797010737063     
 GROUPROTATION> Rotating group AMIDE by    -177.9039813847564     
Qu       3766 E=      -60.2314906646 steps=  223 RMS= 0.86393E-04 Markov E=    -61.68970873     t=      523.4
 GROUPROTATION> Rotating group COO by    -26.66659827608983     
 GROUPROTATION> Rotating group NH2 by    -84.99805478192587     
 GROUPROTATION> Rotating group CH2CH32 by     83.59645989830808     
 GROUPROTATION> Rotating group O2CH2CH3 by     153.8171990538554     
Qu       3767 E=      -60.7409317717 steps=  243 RMS= 0.90119E-04 Markov E=    -61.68970873     t=      523.5
 GROUPROTATION> Rotating group COO by     132.8702007549141     
 GROUPROTATION> Rotating group NH2 by    -117.5035220769035     
Qu       3768 E=      -62.3814038603 steps=  203 RMS= 0.99880E-04 Markov E=    -61.68970873     t=      523.7
 GROUPROTATION> Rotating group COO by    -90.23319740570318     
 GROUPROTATION> Rotating group NH2 by     127.9558213930673     
Qu       3769 E=      -61.6897089729 steps=  249 RMS= 0.70329E-04 Markov E=    -62.38140386     t=      523.8
 GROUPROTATION> Rotating group COO by    -52.22208806172495     
Qu       3770 E=      -62.3814030532 steps=  204 RMS= 0.76878E-04 Markov E=    -62.38140386     t=      523.9
 GROUPROTATION> Rotating group NH2 by    -168.2128381907251     
 GROUPROTATION> Rotating group AMIDE by    -136.5185180109563     
Qu       3771 E=      -60.1273215704 steps=  221 RMS= 0.68962E-04 Markov E=    -62.38140305     t=      524.0
 GROUPROTATION> Rotating group COO by    -148.5688952783919     
 GROUPROTATION> Rotating group AMIDE by     179.8000194045389     
 GROUPROTATION> Rotating group O2CH2CH3 by     163.5412037020920     
Qu       3772 E=      -60.3584274811 steps=  217 RMS= 0.61831E-04 Markov E=    -60.12732157     t=      524.2
 GROUPROTATION> Rotating group NH2 by    -166.7745756020165     
Qu       3773 E=      -59.3047632301 steps=  210 RMS= 0.77812E-04 Markov E=    -60.35842748     t=      524.3
 GROUPROTATION> Rotating group AMIDE by    -13.11555383890143     
 GROUPROTATION> Rotating group CH2CH31 by     105.0403740753731     
Qu       3774 E=      -57.9892500085 steps=  208 RMS= 0.56914E-04 Markov E=    -59.30476323     t=      524.4
 GROUPROTATION> Rotating group COO by    -61.37741779169157     
 GROUPROTATION> Rotating group NH2 by     47.69264034406191     
 GROUPROTATION> Rotating group CH2CH31 by    -6.146126959500169     
 GROUPROTATION> Rotating group 2CH2CH3 by     38.53195760046682     
Qu       3775 E=      -59.3047634872 steps=  287 RMS= 0.49271E-04 Markov E=    -59.30476323     t=      524.6
 GROUPROTATION> Rotating group COO by     159.2859141179579     
 GROUPROTATION> Rotating group CH2CH31 by    -159.0238234730507     
 GROUPROTATION> Rotating group CH2CH32 by    -1.545919693050386     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.4440259186942     
Qu       3776 E=      -56.1612859549 steps=  324 RMS= 0.93724E-04 Markov E=    -59.30476349     t=      524.8
 GROUPROTATION> Rotating group NH2 by    -49.23010347377902     
 GROUPROTATION> Rotating group AMIDE by     13.26182672145488     
 GROUPROTATION> Rotating group CH2CH31 by    -43.30741722479577     
 GROUPROTATION> Rotating group CH2CH32 by    -83.92487432314954     
Qu       3777 E=      -57.3138971780 steps=  243 RMS= 0.78587E-04 Markov E=    -59.30476349     t=      524.9
 GROUPROTATION> Rotating group CH2CH32 by    -158.7878745253744     
Qu       3778 E=      -57.3138971435 steps=  211 RMS= 0.46221E-04 Markov E=    -59.30476349     t=      525.0
 GROUPROTATION> Rotating group COO by     8.455666839738104     
 GROUPROTATION> Rotating group CH2CH31 by     110.6795465773566     
 GROUPROTATION> Rotating group 2CH2CH3 by     139.3464348392413     
Qu       3779 E=      -57.9250695749 steps=  235 RMS= 0.26735E-04 Markov E=    -57.31389714     t=      525.1
 GROUPROTATION> Rotating group NH2 by     127.2933017184510     
 GROUPROTATION> Rotating group CH2CH31 by    -110.4371866867437     
 GROUPROTATION> Rotating group 2CH2CH3 by     141.4712554317635     
 GROUPROTATION> Rotating group O2CH2CH3 by     64.14363094298777     
Qu       3780 E=      -57.2952126168 steps=  272 RMS= 0.75593E-04 Markov E=    -57.92506957     t=      525.3
 GROUPROTATION> Rotating group NH2 by    -164.4130433492903     
 GROUPROTATION> Rotating group AMIDE by     80.66740957754612     
 GROUPROTATION> Rotating group CH2CH31 by    -101.4571204869708     
 GROUPROTATION> Rotating group CH2CH32 by     56.52961641476434     
Qu       3781 E=      -58.0076398102 steps=  301 RMS= 0.64168E-04 Markov E=    -57.29521262     t=      525.5
 GROUPROTATION> Rotating group NH2 by    -127.6888938122414     
 GROUPROTATION> Rotating group 2CH2CH3 by     38.24923025281095     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.99388498702533     
Qu       3782 E=      -58.6633194703 steps=  228 RMS= 0.57004E-04 Markov E=    -58.00763981     t=      525.6
 GROUPROTATION> Rotating group COO by     22.54827447996115     
 GROUPROTATION> Rotating group NH2 by    -89.23251048082825     
 GROUPROTATION> Rotating group AMIDE by    -120.5915585982802     
 GROUPROTATION> Rotating group CH2CH31 by    -79.96075567934759     
 GROUPROTATION> Rotating group CH2CH32 by    -131.6426590571724     
Qu       3783 E=      -58.3276221924 steps=  268 RMS= 0.98564E-04 Markov E=    -58.66331947     t=      525.7
 GROUPROTATION> Rotating group COO by    -65.17841681033535     
 GROUPROTATION> Rotating group NH2 by    -76.94622901666533     
 GROUPROTATION> Rotating group AMIDE by    -45.68451102510272     
 GROUPROTATION> Rotating group O2CH2CH3 by    -96.66573483545994     
Qu       3784 E=      -56.1694151024 steps=  263 RMS= 0.37001E-04 Markov E=    -58.32762219     t=      525.9
 GROUPROTATION> Rotating group NH2 by     26.33842927984292     
 GROUPROTATION> Rotating group AMIDE by    -113.9425480849346     
 GROUPROTATION> Rotating group O2CH2CH3 by    -155.0661383706188     
Qu       3785 E=      -55.7941706419 steps=  274 RMS= 0.91399E-04 Markov E=    -58.32762219     t=      526.0
 GROUPROTATION> Rotating group COO by    -165.4558148855281     
 GROUPROTATION> Rotating group NH2 by     59.07347590744069     
Qu       3786 E=      -58.4842736843 steps=  227 RMS= 0.75161E-04 Markov E=    -58.32762219     t=      526.2
 GROUPROTATION> Rotating group NH2 by     149.3566259671942     
Qu       3787 E=      -57.3308240287 steps=  193 RMS= 0.89581E-04 Markov E=    -58.48427368     t=      526.3
 GROUPROTATION> Rotating group AMIDE by     112.0642908028398     
Qu       3788 E=      -60.1873814876 steps=  225 RMS= 0.64249E-04 Markov E=    -58.48427368     t=      526.4
 GROUPROTATION> Rotating group COO by    -126.9742950359260     
 GROUPROTATION> Rotating group AMIDE by    -72.71572373294593     
 GROUPROTATION> Rotating group CH2CH32 by    -72.37981601339740     
 GROUPROTATION> Rotating group 2CH2CH3 by    -152.8773238680148     
Qu       3789 E=      -61.5750235004 steps=  308 RMS= 0.68384E-04 Markov E=    -60.18738149     t=      526.6
 GROUPROTATION> Rotating group COO by     89.61039906410932     
 GROUPROTATION> Rotating group NH2 by     126.7014779226178     
 GROUPROTATION> Rotating group CH2CH32 by     2.771051153790811     
 GROUPROTATION> Rotating group 2CH2CH3 by    -87.53306401824692     
Qu       3790 E=      -62.4392335495 steps=  271 RMS= 0.99857E-04 Markov E=    -61.57502350     t=      526.7
 GROUPROTATION> Rotating group NH2 by    -55.55027307708284     
 GROUPROTATION> Rotating group CH2CH32 by    -134.7121410555289     
Qu       3791 E=      -61.6564508186 steps=  217 RMS= 0.57792E-04 Markov E=    -62.43923355     t=      526.9
 GROUPROTATION> Rotating group COO by     37.97193782584246     
 GROUPROTATION> Rotating group NH2 by     55.35679380162645     
 GROUPROTATION> Rotating group AMIDE by     49.62214417558945     
 GROUPROTATION> Rotating group CH2CH32 by    -169.6511522397974     
Qu       3792 E=      -61.3272457804 steps=  226 RMS= 0.83832E-04 Markov E=    -61.65645082     t=      527.0
 GROUPROTATION> Rotating group COO by     128.8160080307868     
 GROUPROTATION> Rotating group NH2 by    -98.88959486064446     
 GROUPROTATION> Rotating group CH2CH32 by     40.94605228996466     
 GROUPROTATION> Rotating group O2CH2CH3 by     17.18969154503042     
Qu       3793 E=      -61.9911844880 steps=  227 RMS= 0.79317E-04 Markov E=    -61.32724578     t=      527.1
 GROUPROTATION> Rotating group COO by     174.7417754416234     
 GROUPROTATION> Rotating group NH2 by     173.0507256015530     
 GROUPROTATION> Rotating group CH2CH31 by     17.36596467957431     
Qu       3794 E=      -61.3272460834 steps=  226 RMS= 0.20150E-04 Markov E=    -61.99118449     t=      527.2
 GROUPROTATION> Rotating group COO by     145.8216625676438     
 GROUPROTATION> Rotating group NH2 by     76.72891138173783     
 GROUPROTATION> Rotating group 2CH2CH3 by    -58.64120410810337     
Qu       3795 E=      -60.9183789049 steps=  274 RMS= 0.71489E-04 Markov E=    -61.32724608     t=      527.4
 GROUPROTATION> Rotating group NH2 by     92.45480554616998     
 GROUPROTATION> Rotating group CH2CH31 by    -52.14248763834230     
 GROUPROTATION> Rotating group O2CH2CH3 by     125.4370342065483     
Qu       3796 E=      -59.8553310576 steps=  262 RMS= 0.46591E-04 Markov E=    -60.91837890     t=      527.5
 GROUPROTATION> Rotating group AMIDE by    -106.0248432468607     
Qu       3797 E=      -58.3977447078 steps=  229 RMS= 0.76410E-04 Markov E=    -60.91837890     t=      527.7
 GROUPROTATION> Rotating group COO by    -136.2331111725857     
 GROUPROTATION> Rotating group CH2CH31 by    -132.9096731602623     
 GROUPROTATION> Rotating group CH2CH32 by     39.96237763646795     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.30402739560222     
Qu       3798 E=      -60.1659251263 steps=  305 RMS= 0.52132E-04 Markov E=    -60.91837890     t=      527.8
 GROUPROTATION> Rotating group AMIDE by    -35.92970567535336     
Qu       3799 E=      -60.1659231710 steps=  216 RMS= 0.81184E-04 Markov E=    -60.16592513     t=      528.0
 GROUPROTATION> Rotating group COO by     135.5392338485365     
 GROUPROTATION> Rotating group NH2 by    -122.1048023807496     
 GROUPROTATION> Rotating group AMIDE by    -27.44513654529228     
 GROUPROTATION> Rotating group O2CH2CH3 by    -45.04019344147710     
Qu       3800 E=      -60.5925600104 steps=  300 RMS= 0.51741E-04 Markov E=    -60.16592317     t=      528.1
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -96.50396324267874     
 GROUPROTATION> Rotating group NH2 by    -46.87274339857537     
 GROUPROTATION> Rotating group AMIDE by    -16.11895797680088     
Qu       3801 E=      -60.5925590631 steps=  223 RMS= 0.83715E-04 Markov E=    -60.59256001     t=      528.3
 GROUPROTATION> Rotating group COO by     132.2741359788061     
 GROUPROTATION> Rotating group NH2 by     3.087501472706720     
 GROUPROTATION> Rotating group AMIDE by    -35.55332803339515     
 GROUPROTATION> Rotating group CH2CH31 by     12.99307417953099     
 GROUPROTATION> Rotating group CH2CH32 by     21.61704766716554     
Qu       3802 E=      -60.5925600104 steps=  239 RMS= 0.82778E-04 Markov E=    -60.59255906     t=      528.4
 GROUPROTATION> Rotating group COO by    -165.4334776960609     
 GROUPROTATION> Rotating group NH2 by     171.1520942112544     
 GROUPROTATION> Rotating group AMIDE by    -130.6153423033717     
 GROUPROTATION> Rotating group CH2CH31 by     176.7030786888164     
 GROUPROTATION> Rotating group CH2CH32 by     23.48775140432139     
Qu       3803 E=      -59.1628458504 steps=  233 RMS= 0.73108E-04 Markov E=    -60.59256001     t=      528.6
 GROUPROTATION> Rotating group COO by     134.8084470701379     
 GROUPROTATION> Rotating group AMIDE by     71.20431015721356     
 GROUPROTATION> Rotating group CH2CH31 by     75.42939189187865     
 GROUPROTATION> Rotating group CH2CH32 by    -119.4079826525098     
Qu       3804 E=      -62.1528771584 steps=  277 RMS= 0.94673E-04 Markov E=    -60.59256001     t=      528.7
 GROUPROTATION> Rotating group NH2 by     154.9370877741883     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.7324985849629     
Qu       3805 E=      -62.6408158133 steps=  260 RMS= 0.99262E-04 Markov E=    -62.15287716     t=      528.9
 GROUPROTATION> Rotating group COO by     146.9916961967855     
 GROUPROTATION> Rotating group NH2 by    -126.8745702426908     
 GROUPROTATION> Rotating group 2CH2CH3 by    -79.83975299962276     
 GROUPROTATION> Rotating group O2CH2CH3 by     130.3843963944471     
Qu       3806 E=      -62.4392340598 steps=  312 RMS= 0.50599E-04 Markov E=    -62.64081581     t=      529.0
 GROUPROTATION> Rotating group NH2 by    -33.53554347917617     
Qu       3807 E=      -62.4392337857 steps=  196 RMS= 0.85503E-04 Markov E=    -62.43923406     t=      529.1
 GROUPROTATION> Rotating group COO by    -136.6130044117650     
 GROUPROTATION> Rotating group NH2 by    -49.80889919702734     
Qu       3808 E=      -62.4392330947 steps=  207 RMS= 0.88982E-04 Markov E=    -62.43923379     t=      529.3
Qu       3809 E=      -62.4392330947 steps=    0 RMS= 0.88982E-04 Markov E=    -62.43923309     t=      529.3
 GROUPROTATION> Rotating group COO by     137.3952103881732     
 GROUPROTATION> Rotating group NH2 by    -21.44561398109889     
 GROUPROTATION> Rotating group AMIDE by    -138.8974864024200     
 GROUPROTATION> Rotating group CH2CH31 by    -82.98950371054603     
Qu       3810 E=      -59.6668956528 steps=  227 RMS= 0.97676E-04 Markov E=    -62.43923309     t=      529.4
 GROUPROTATION> Rotating group NH2 by     172.8005848370687     
 GROUPROTATION> Rotating group AMIDE by    -149.2206634610964     
 GROUPROTATION> Rotating group CH2CH31 by    -19.22060212021043     
 GROUPROTATION> Rotating group CH2CH32 by    -68.45476948885856     
Qu       3811 E=      -59.9411307995 steps=  243 RMS= 0.28681E-04 Markov E=    -62.43923309     t=      529.5
 GROUPROTATION> Rotating group COO by    -104.8053841328557     
 GROUPROTATION> Rotating group CH2CH31 by    -112.8511075835810     
Qu       3812 E=      -60.1273216013 steps=  244 RMS= 0.75710E-04 Markov E=    -59.94113080     t=      529.7
 GROUPROTATION> Rotating group COO by     18.92003061526214     
 GROUPROTATION> Rotating group NH2 by     36.30912739492346     
 GROUPROTATION> Rotating group AMIDE by     147.0097275930745     
 GROUPROTATION> Rotating group CH2CH31 by    -124.0605952936812     
 GROUPROTATION> Rotating group O2CH2CH3 by    -71.79819976831159     
Qu       3813 E=      -60.8623283130 steps=  250 RMS= 0.75552E-04 Markov E=    -60.12732160     t=      529.8
 GROUPROTATION> Rotating group COO by    -62.42673465969695     
 GROUPROTATION> Rotating group CH2CH31 by     68.98176901588117     
 GROUPROTATION> Rotating group O2CH2CH3 by    -156.6499493315762     
Qu       3814 E=      -58.0797463421 steps=  237 RMS= 0.91023E-04 Markov E=    -60.86232831     t=      529.9
 GROUPROTATION> Rotating group COO by    -133.6868540875054     
 GROUPROTATION> Rotating group CH2CH31 by     156.4766431231718     
 GROUPROTATION> Rotating group CH2CH32 by     39.85406396794232     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.34596085958644     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.99704283967800     
Qu       3815 E=      -62.7610909546 steps=  261 RMS= 0.78344E-04 Markov E=    -60.86232831     t=      530.1
 GROUPROTATION> Rotating group COO by     115.3221233044771     
 GROUPROTATION> Rotating group NH2 by     50.39299775034402     
 GROUPROTATION> Rotating group AMIDE by    -23.88280499020172     
Qu       3816 E=      -62.7610912980 steps=  231 RMS= 0.82517E-04 Markov E=    -62.76109095     t=      530.2
 GROUPROTATION> Rotating group COO by     22.03438986406282     
 GROUPROTATION> Rotating group NH2 by     129.1896070506554     
 GROUPROTATION> Rotating group AMIDE by     99.40733639756932     
 GROUPROTATION> Rotating group CH2CH32 by    -12.85507946625770     
 GROUPROTATION> Rotating group 2CH2CH3 by     156.9294544096161     
 GROUPROTATION> Rotating group O2CH2CH3 by    -56.26803869246047     
Qu       3817 E=      -61.6797603104 steps=  322 RMS= 0.51293E-04 Markov E=    -62.76109130     t=      530.4
 GROUPROTATION> Rotating group COO by    -103.4529480996622     
 GROUPROTATION> Rotating group NH2 by     92.22236645909004     
 GROUPROTATION> Rotating group AMIDE by    -127.3099592114410     
 GROUPROTATION> Rotating group O2CH2CH3 by     143.6168485623326     
Qu       3818 E=      -59.4020685628 steps=  306 RMS= 0.68214E-04 Markov E=    -62.76109130     t=      530.6
 GROUPROTATION> Rotating group COO by    -86.67987844654333     
 GROUPROTATION> Rotating group AMIDE by     164.7710686286384     
 GROUPROTATION> Rotating group CH2CH32 by     19.85410966400885     
Qu       3819 E=      -60.1273210258 steps=  239 RMS= 0.96894E-04 Markov E=    -62.76109130     t=      530.7
 GROUPROTATION> Rotating group COO by     118.5425985906609     
 GROUPROTATION> Rotating group NH2 by     88.78506122520278     
 GROUPROTATION> Rotating group AMIDE by    -63.38154758171024     
 GROUPROTATION> Rotating group CH2CH31 by     8.792346068402379     
 GROUPROTATION> Rotating group 2CH2CH3 by    -151.0704650810413     
 GROUPROTATION> Rotating group O2CH2CH3 by    -161.1256727114524     
Qu       3820 E=      -53.5478864981 steps=  210 RMS= 0.86302E-04 Markov E=    -62.76109130     t=      530.8
 GROUPROTATION> Rotating group NH2 by    -162.9126179955133     
 GROUPROTATION> Rotating group AMIDE by    -140.4028848548706     
 GROUPROTATION> Rotating group 2CH2CH3 by    -174.6551125442953     
Qu       3821 E=      -54.3622221430 steps=  285 RMS= 0.78379E-04 Markov E=    -62.76109130     t=      531.0
 GROUPROTATION> Rotating group COO by     19.73447876508272     
 GROUPROTATION> Rotating group NH2 by    -140.9504210470826     
 GROUPROTATION> Rotating group 2CH2CH3 by    -89.03895904158641     
Qu       3822 E=      -61.6897095575 steps=  324 RMS= 0.56105E-04 Markov E=    -62.76109130     t=      531.2
 GROUPROTATION> Rotating group COO by    -146.4123481634000     
 GROUPROTATION> Rotating group NH2 by    -102.1076193063302     
 GROUPROTATION> Rotating group AMIDE by     120.3528519995438     
Qu       3823 E=      -61.6897089737 steps=  259 RMS= 0.29372E-04 Markov E=    -62.76109130     t=      531.3
 GROUPROTATION> Rotating group COO by    -37.07684802735271     
 GROUPROTATION> Rotating group NH2 by     65.66294851276176     
 GROUPROTATION> Rotating group AMIDE by    -140.0119044232815     
 GROUPROTATION> Rotating group CH2CH31 by    -158.9089662893989     
 GROUPROTATION> Rotating group CH2CH32 by    -17.16728898201175     
 GROUPROTATION> Rotating group O2CH2CH3 by     55.40215416357958     
Qu       3824 E=      -57.8939635794 steps=  313 RMS= 0.81792E-04 Markov E=    -61.68970897     t=      531.5
 GROUPROTATION> Rotating group COO by     99.29519487543726     
 GROUPROTATION> Rotating group NH2 by     147.1441541840933     
 GROUPROTATION> Rotating group CH2CH32 by     123.6411721277529     
 GROUPROTATION> Rotating group 2CH2CH3 by     36.26174562508629     
Qu       3825 E=      -63.4089889176 steps=  263 RMS= 0.63694E-04 Markov E=    -61.68970897     t=      531.6
 GROUPROTATION> Rotating group COO by    -1.806874869228883     
Qu       3826 E=      -63.4089888509 steps=  148 RMS= 0.97836E-04 Markov E=    -63.40898892     t=      531.7
 GROUPROTATION> Rotating group COO by     177.4785257014665     
 GROUPROTATION> Rotating group CH2CH32 by     9.203827677744760     
Qu       3827 E=      -63.4089884990 steps=  218 RMS= 0.67352E-05 Markov E=    -63.40898885     t=      531.8
 GROUPROTATION> Rotating group COO by     114.3953542442307     
 GROUPROTATION> Rotating group NH2 by    -83.30799527723090     
 GROUPROTATION> Rotating group 2CH2CH3 by    -115.2412765006337     
 GROUPROTATION> Rotating group O2CH2CH3 by     69.68786117186583     
Qu       3828 E=      -59.5945995091 steps=  301 RMS= 0.85659E-04 Markov E=    -63.40898850     t=      532.0
 GROUPROTATION> Rotating group COO by    -142.7197973085647     
 GROUPROTATION> Rotating group AMIDE by    -138.1819140728853     
Qu       3829 E=      -60.7794916338 steps=  229 RMS= 0.18010E-04 Markov E=    -63.40898850     t=      532.1
 GROUPROTATION> Rotating group COO by    -170.6438862408738     
 GROUPROTATION> Rotating group NH2 by     77.58144706523305     
 GROUPROTATION> Rotating group AMIDE by    -63.86488431530019     
 GROUPROTATION> Rotating group CH2CH31 by     101.2435916177204     
 GROUPROTATION> Rotating group CH2CH32 by     95.72120442374784     
Qu       3830 E=      -61.9911844889 steps=  268 RMS= 0.44842E-04 Markov E=    -63.40898850     t=      532.3
 GROUPROTATION> Rotating group NH2 by     75.01988018113587     
 GROUPROTATION> Rotating group AMIDE by    -104.9733979893345     
Qu       3831 E=      -59.7578179026 steps=  245 RMS= 0.85821E-04 Markov E=    -61.99118449     t=      532.4
 GROUPROTATION> Rotating group NH2 by     131.9494100928963     
Qu       3832 E=      -58.5719068227 steps=  205 RMS= 0.43619E-04 Markov E=    -59.75781790     t=      532.5
 GROUPROTATION> Rotating group COO by     69.14410851550727     
 GROUPROTATION> Rotating group NH2 by    -128.3704590439299     
 GROUPROTATION> Rotating group AMIDE by     66.64946487924304     
Qu       3833 E=      -59.6418985908 steps=  237 RMS= 0.65427E-04 Markov E=    -59.75781790     t=      532.7
 GROUPROTATION> Rotating group COO by    -75.76447374938023     
 GROUPROTATION> Rotating group NH2 by    -158.6575656316470     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.2813470048025     
 GROUPROTATION> Rotating group O2CH2CH3 by    -11.46426650907665     
Qu       3834 E=      -56.9994827417 steps=  303 RMS= 0.94391E-04 Markov E=    -59.64189859     t=      532.8
 GROUPROTATION> Rotating group COO by     60.26271843531387     
 GROUPROTATION> Rotating group CH2CH32 by     41.06527258214250     
Qu       3835 E=      -59.6418988266 steps=  236 RMS= 0.15729E-04 Markov E=    -59.64189859     t=      533.0
 GROUPROTATION> Rotating group COO by    -24.38793456596203     
 GROUPROTATION> Rotating group CH2CH31 by     67.80568719676114     
Qu       3836 E=      -60.5854699824 steps=  243 RMS= 0.95951E-04 Markov E=    -59.64189883     t=      533.1
 GROUPROTATION> Rotating group AMIDE by     141.1856301129509     
 GROUPROTATION> Rotating group CH2CH31 by     171.8407787561089     
Qu       3837 E=      -60.9836714214 steps=  210 RMS= 0.53331E-04 Markov E=    -60.58546998     t=      533.2
 GROUPROTATION> Rotating group COO by    -57.43904632759408     
 GROUPROTATION> Rotating group CH2CH32 by    -1.985322520744565     
 GROUPROTATION> Rotating group 2CH2CH3 by    -106.2276005336897     
Qu       3838 E=      -60.6462252621 steps=  241 RMS= 0.97180E-04 Markov E=    -60.98367142     t=      533.4
 GROUPROTATION> Rotating group COO by     2.677818987817115     
 GROUPROTATION> Rotating group NH2 by     62.47570556681307     
 GROUPROTATION> Rotating group CH2CH32 by    -92.26431496963170     
Qu       3839 E=      -60.1873814924 steps=  225 RMS= 0.93887E-04 Markov E=    -60.64622526     t=      533.5
 GROUPROTATION> Rotating group COO by     8.415642031513766     
 GROUPROTATION> Rotating group CH2CH31 by    -12.39246365854437     
 GROUPROTATION> Rotating group CH2CH32 by    -132.9221210615715     
 GROUPROTATION> Rotating group O2CH2CH3 by    -174.6774808978265     
Qu       3840 E=      -53.9876772605 steps=  221 RMS= 0.84869E-04 Markov E=    -60.18738149     t=      533.6
 GROUPROTATION> Rotating group COO by     42.67868526859561     
 GROUPROTATION> Rotating group CH2CH31 by    -139.3659689031131     
Qu       3841 E=      -60.0752338229 steps=  213 RMS= 0.64871E-04 Markov E=    -60.18738149     t=      533.7
 GROUPROTATION> Rotating group COO by    -132.9476217722995     
 GROUPROTATION> Rotating group NH2 by     178.4632984326363     
Qu       3842 E=      -59.5945985881 steps=  219 RMS= 0.51339E-04 Markov E=    -60.07523382     t=      533.9
 GROUPROTATION> Rotating group NH2 by     101.8570232722263     
 GROUPROTATION> Rotating group AMIDE by    -100.0361724171014     
 GROUPROTATION> Rotating group CH2CH31 by    -136.7100891894910     
 GROUPROTATION> Rotating group O2CH2CH3 by    -30.05923348708948     
Qu       3843 E=      -56.6007796130 steps=  243 RMS= 0.75119E-04 Markov E=    -59.59459859     t=      534.0
 GROUPROTATION> Rotating group COO by    -106.8941577894193     
 GROUPROTATION> Rotating group NH2 by     43.86845410953620     
 GROUPROTATION> Rotating group AMIDE by     59.20514385133574     
 GROUPROTATION> Rotating group CH2CH32 by    -64.43015102197808     
 GROUPROTATION> Rotating group O2CH2CH3 by    -76.10500591075886     
Qu       3844 E=      -59.1628460153 steps=  415 RMS= 0.91849E-04 Markov E=    -56.60077961     t=      534.2
 GROUPROTATION> Rotating group COO by    -158.1722247170467     
 GROUPROTATION> Rotating group NH2 by     107.4429849846990     
 GROUPROTATION> Rotating group AMIDE by     13.82331216893725     
 GROUPROTATION> Rotating group CH2CH31 by    -131.5181525378105     
Qu       3845 E=      -60.1790012423 steps=  214 RMS= 0.39137E-04 Markov E=    -59.16284602     t=      534.4
 GROUPROTATION> Rotating group NH2 by    -175.3602481502841     
 GROUPROTATION> Rotating group AMIDE by     119.7859138664744     
 GROUPROTATION> Rotating group O2CH2CH3 by    -47.79732946855741     
Qu       3846 E=      -62.3405989245 steps=  296 RMS= 0.82521E-04 Markov E=    -60.17900124     t=      534.5
 GROUPROTATION> Rotating group COO by    -161.7887521154169     
 GROUPROTATION> Rotating group AMIDE by     73.80373400166361     
 GROUPROTATION> Rotating group CH2CH32 by     21.77951223307147     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.8202239347657     
 GROUPROTATION> Rotating group O2CH2CH3 by     52.23538395710354     
Qu       3847 E=      -62.3200120193 steps=  309 RMS= 0.46845E-04 Markov E=    -62.34059892     t=      534.7
 GROUPROTATION> Rotating group COO by     107.0912160222920     
 GROUPROTATION> Rotating group AMIDE by    -94.87665551045724     
Qu       3848 E=      -59.6418987463 steps=  243 RMS= 0.59223E-04 Markov E=    -62.32001202     t=      534.8
 GROUPROTATION> Rotating group AMIDE by     60.29890003540994     
 GROUPROTATION> Rotating group CH2CH31 by    -22.63226017783236     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.7078725864733     
 GROUPROTATION> Rotating group O2CH2CH3 by    -178.5808943264596     
Qu       3849 E=      -51.7704123573 steps=  257 RMS= 0.61494E-04 Markov E=    -62.32001202     t=      535.0
 GROUPROTATION> Rotating group COO by    -139.5739503096138     
 GROUPROTATION> Rotating group NH2 by    -41.79554284755967     
 GROUPROTATION> Rotating group AMIDE by    -168.6540805608930     
 GROUPROTATION> Rotating group 2CH2CH3 by     95.00086550716097     
 GROUPROTATION> Rotating group O2CH2CH3 by     167.3463957136249     
Qu       3850 E=      -57.6964146075 steps=  259 RMS= 0.96962E-04 Markov E=    -62.32001202     t=      535.1
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -121.9519360437550     
 GROUPROTATION> Rotating group NH2 by    -77.15899508838638     
 GROUPROTATION> Rotating group CH2CH32 by    -42.91711599285822     
 GROUPROTATION> Rotating group 2CH2CH3 by     13.03214453445697     
Qu       3851 E=      -61.3272466572 steps=  264 RMS= 0.81188E-04 Markov E=    -62.32001202     t=      535.3
 GROUPROTATION> Rotating group COO by     150.7214079101540     
 GROUPROTATION> Rotating group CH2CH32 by    -23.54859893058522     
 GROUPROTATION> Rotating group 2CH2CH3 by     178.3292663249254     
Qu       3852 E=      -60.6462253750 steps=  250 RMS= 0.50788E-04 Markov E=    -62.32001202     t=      535.4
 GROUPROTATION> Rotating group COO by     10.11904844829232     
 GROUPROTATION> Rotating group AMIDE by    -147.2672128341199     
Qu       3853 E=      -59.6418981077 steps=  207 RMS= 0.66511E-04 Markov E=    -62.32001202     t=      535.5
 GROUPROTATION> Rotating group NH2 by     57.68006632290087     
 GROUPROTATION> Rotating group AMIDE by     65.43320439801228     
 GROUPROTATION> Rotating group CH2CH31 by    -169.4822587494425     
 GROUPROTATION> Rotating group CH2CH32 by    -159.8918387693684     
Qu       3854 E=      -60.7794911101 steps=  264 RMS= 0.88783E-04 Markov E=    -59.64189811     t=      535.7
 GROUPROTATION> Rotating group AMIDE by     49.50608053154397     
 GROUPROTATION> Rotating group CH2CH31 by    -52.84031831698194     
Qu       3855 E=      -60.7794911122 steps=  242 RMS= 0.34190E-04 Markov E=    -60.77949111     t=      535.8
 GROUPROTATION> Rotating group CH2CH31 by    -136.9155184838573     
Qu       3856 E=      -61.6490000757 steps=  205 RMS= 0.96437E-04 Markov E=    -60.77949111     t=      535.9
 GROUPROTATION> Rotating group COO by     174.8595448558692     
 GROUPROTATION> Rotating group NH2 by     104.5467667348588     
 GROUPROTATION> Rotating group O2CH2CH3 by     137.5921591653577     
Qu       3857 E=      -59.2814578121 steps=  256 RMS= 0.96693E-04 Markov E=    -61.64900008     t=      536.1
 GROUPROTATION> Rotating group CH2CH32 by    -150.6005799658263     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.238881950380680     
 GROUPROTATION> Rotating group O2CH2CH3 by    -84.29941392021232     
Qu       3858 E=      -58.6062566744 steps=  318 RMS= 0.60653E-04 Markov E=    -59.28145781     t=      536.3
 GROUPROTATION> Rotating group COO by     165.1411636912850     
 GROUPROTATION> Rotating group NH2 by    -126.6902411663376     
 GROUPROTATION> Rotating group AMIDE by     73.07466524762968     
 GROUPROTATION> Rotating group CH2CH31 by    -156.6969269377644     
 GROUPROTATION> Rotating group CH2CH32 by    -12.94520682975090     
Qu       3859 E=      -59.9411307987 steps=  281 RMS= 0.68713E-04 Markov E=    -58.60625667     t=      536.4
 GROUPROTATION> Rotating group COO by     112.2117776232991     
 GROUPROTATION> Rotating group NH2 by     74.56740204786954     
 GROUPROTATION> Rotating group CH2CH32 by     154.3072615770713     
 GROUPROTATION> Rotating group 2CH2CH3 by     117.1156519719618     
Qu       3860 E=      -57.3711395437 steps=  252 RMS= 0.83835E-04 Markov E=    -59.94113080     t=      536.6
 GROUPROTATION> Rotating group COO by     5.597497756953191     
Qu       3861 E=      -59.9411307527 steps=  190 RMS= 0.85723E-04 Markov E=    -59.94113080     t=      536.7
 GROUPROTATION> Rotating group COO by     73.05341455448324     
 GROUPROTATION> Rotating group NH2 by    -164.7320242207796     
Qu       3862 E=      -58.8495045695 steps=  200 RMS= 0.48903E-04 Markov E=    -59.94113075     t=      536.8
 GROUPROTATION> Rotating group COO by     165.7697586411412     
 GROUPROTATION> Rotating group CH2CH31 by    -144.5916557912884     
 GROUPROTATION> Rotating group CH2CH32 by    -17.40351958903350     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.1805833669904     
 GROUPROTATION> Rotating group O2CH2CH3 by    -119.8689105884159     
Qu       3863 E=      -49.7136034409 steps=  215 RMS= 0.88565E-04 Markov E=    -58.84950457     t=      536.9
 GROUPROTATION> Rotating group NH2 by    -127.6188068110270     
 GROUPROTATION> Rotating group 2CH2CH3 by    -135.1200957768071     
 GROUPROTATION> Rotating group O2CH2CH3 by    -149.4142620886207     
Qu       3864 E=      -48.8097411363 steps=  239 RMS= 0.96665E-04 Markov E=    -58.84950457     t=      537.0
 GROUPROTATION> Rotating group COO by    -57.12248505505672     
 GROUPROTATION> Rotating group NH2 by    -158.0026476924615     
 GROUPROTATION> Rotating group AMIDE by     161.2264083288474     
 GROUPROTATION> Rotating group CH2CH31 by    -150.9567922142346     
 GROUPROTATION> Rotating group CH2CH32 by    -142.1439434967753     
Qu       3865 E=      -60.3542075097 steps=  268 RMS= 0.62750E-04 Markov E=    -58.84950457     t=      537.2
 GROUPROTATION> Rotating group COO by    -48.39784859959127     
 GROUPROTATION> Rotating group CH2CH32 by     34.47780725966500     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.4192205825906     
 GROUPROTATION> Rotating group O2CH2CH3 by    -6.089363723836172     
Qu       3866 E=      -58.3863853080 steps=  241 RMS= 0.33656E-04 Markov E=    -60.35420751     t=      537.3
 GROUPROTATION> Rotating group COO by     69.81424521305946     
 GROUPROTATION> Rotating group CH2CH32 by    -142.3304020842245     
 GROUPROTATION> Rotating group 2CH2CH3 by     130.1232650273552     
Qu       3867 E=      -63.0028008786 steps=  253 RMS= 0.48087E-04 Markov E=    -58.38638531     t=      537.5
 GROUPROTATION> Rotating group CH2CH32 by    -29.23013455184943     
Qu       3868 E=      -63.0028008787 steps=  228 RMS= 0.29985E-04 Markov E=    -63.00280088     t=      537.6
 GROUPROTATION> Rotating group COO by    -1.581235033610100     
 GROUPROTATION> Rotating group CH2CH32 by    -80.72846931037041     
 GROUPROTATION> Rotating group O2CH2CH3 by    -155.9425529182710     
Qu       3869 E=      -60.0865011827 steps=  281 RMS= 0.85306E-04 Markov E=    -63.00280088     t=      537.7
 GROUPROTATION> Rotating group COO by    -136.7852152965310     
 GROUPROTATION> Rotating group NH2 by     139.9421998520253     
 GROUPROTATION> Rotating group CH2CH31 by     79.58763961160206     
 GROUPROTATION> Rotating group CH2CH32 by     42.00993147747674     
Qu       3870 E=      -62.4392340256 steps=  235 RMS= 0.60653E-04 Markov E=    -63.00280088     t=      537.9
 GROUPROTATION> Rotating group COO by     164.6779951985736     
 GROUPROTATION> Rotating group NH2 by     173.0790901635068     
Qu       3871 E=      -63.4083067601 steps=  253 RMS= 0.72340E-04 Markov E=    -62.43923403     t=      538.0
 GROUPROTATION> Rotating group NH2 by     162.5840495233523     
 GROUPROTATION> Rotating group AMIDE by    -111.5396486674527     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.232415499542308     
Qu       3872 E=      -60.7889971286 steps=  219 RMS= 0.78924E-04 Markov E=    -63.40830676     t=      538.1
 GROUPROTATION> Rotating group COO by     175.4802909814165     
 GROUPROTATION> Rotating group NH2 by     37.01111918970621     
Qu       3873 E=      -63.4083071960 steps=  219 RMS= 0.46445E-04 Markov E=    -63.40830676     t=      538.3
 GROUPROTATION> Rotating group CH2CH32 by     85.01720371431715     
Qu       3874 E=      -62.3200125230 steps=  232 RMS= 0.36198E-04 Markov E=    -63.40830720     t=      538.4
 GROUPROTATION> Rotating group COO by    -3.309963173185064     
 GROUPROTATION> Rotating group NH2 by     128.6334120515932     
 GROUPROTATION> Rotating group CH2CH31 by    -77.23348108894642     
 GROUPROTATION> Rotating group CH2CH32 by    -159.1440090848541     
Qu       3875 E=      -62.3814015038 steps=  225 RMS= 0.88189E-04 Markov E=    -63.40830720     t=      538.5
 GROUPROTATION> Rotating group COO by     168.8320418483743     
 GROUPROTATION> Rotating group AMIDE by     50.98516387985205     
 GROUPROTATION> Rotating group CH2CH31 by    -177.6959131854698     
 GROUPROTATION> Rotating group CH2CH32 by     22.97626440630357     
Qu       3876 E=      -60.5567180518 steps=  242 RMS= 0.91215E-04 Markov E=    -62.38140150     t=      538.6
 GROUPROTATION> Rotating group COO by    -177.3720952078660     
 GROUPROTATION> Rotating group NH2 by    -143.5637571915129     
 GROUPROTATION> Rotating group O2CH2CH3 by     127.7192721980316     
Qu       3877 E=      -61.9845347358 steps=  281 RMS= 0.80086E-04 Markov E=    -62.38140150     t=      538.8
 GROUPROTATION> Rotating group COO by     130.8906609080035     
 GROUPROTATION> Rotating group NH2 by     113.7240486580598     
 GROUPROTATION> Rotating group CH2CH31 by    -123.0956748944322     
Qu       3878 E=      -59.9026264758 steps=  259 RMS= 0.92182E-04 Markov E=    -62.38140150     t=      539.0
 GROUPROTATION> Rotating group COO by     97.33355064894208     
 GROUPROTATION> Rotating group AMIDE by    -50.70106713187815     
 GROUPROTATION> Rotating group 2CH2CH3 by     21.61031097240511     
 GROUPROTATION> Rotating group O2CH2CH3 by     34.89558308351545     
Qu       3879 E=      -62.3814035105 steps=  275 RMS= 0.54275E-04 Markov E=    -62.38140150     t=      539.1
 GROUPROTATION> Rotating group COO by     172.0521734021295     
 GROUPROTATION> Rotating group AMIDE by    -162.7463570859333     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.35981790537905     
Qu       3880 E=      -60.2314910795 steps=  255 RMS= 0.54985E-04 Markov E=    -62.38140351     t=      539.3
 GROUPROTATION> Rotating group COO by    -28.60941443654809     
 GROUPROTATION> Rotating group NH2 by     95.88522341766144     
 GROUPROTATION> Rotating group CH2CH31 by    -12.77255061214674     
 GROUPROTATION> Rotating group CH2CH32 by    -76.22433878775560     
 GROUPROTATION> Rotating group 2CH2CH3 by    -48.95892366194025     
Qu       3881 E=      -59.8402632700 steps=  285 RMS= 0.68824E-04 Markov E=    -62.38140351     t=      539.4
 GROUPROTATION> Rotating group NH2 by     110.1399243661488     
 GROUPROTATION> Rotating group AMIDE by     69.88025724498137     
Qu       3882 E=      -60.9183783400 steps=  256 RMS= 0.79298E-04 Markov E=    -59.84026327     t=      539.6
 GROUPROTATION> Rotating group COO by    -25.37806621834120     
 GROUPROTATION> Rotating group NH2 by    -168.4794300286273     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.8708933494119     
Qu       3883 E=      -57.6629755652 steps=  249 RMS= 0.64203E-04 Markov E=    -60.91837834     t=      539.7
 GROUPROTATION> Rotating group NH2 by     126.0248821739954     
 GROUPROTATION> Rotating group CH2CH31 by     16.18053742046422     
Qu       3884 E=      -60.5206916275 steps=  234 RMS= 0.66273E-04 Markov E=    -60.91837834     t=      539.8
 GROUPROTATION> Rotating group COO by     4.838012951366659     
Qu       3885 E=      -60.5206913543 steps=  176 RMS= 0.81559E-04 Markov E=    -60.52069163     t=      539.9
 GROUPROTATION> Rotating group AMIDE by     58.95304558031692     
 GROUPROTATION> Rotating group CH2CH31 by     91.98116899653164     
 GROUPROTATION> Rotating group CH2CH32 by    -11.29633590787206     
Qu       3886 E=      -61.9911839856 steps=  252 RMS= 0.51526E-04 Markov E=    -60.52069135     t=      540.1
 GROUPROTATION> Rotating group NH2 by     98.49576844325161     
 GROUPROTATION> Rotating group AMIDE by     145.2922720036041     
Qu       3887 E=      -58.5719060989 steps=  222 RMS= 0.18570E-04 Markov E=    -61.99118399     t=      540.2
 GROUPROTATION> Rotating group NH2 by    -41.12900277292331     
 GROUPROTATION> Rotating group AMIDE by    -124.0953673503853     
 GROUPROTATION> Rotating group 2CH2CH3 by     40.57010149207074     
Qu       3888 E=      -59.7578176050 steps=  243 RMS= 0.98538E-04 Markov E=    -61.99118399     t=      540.3
 GROUPROTATION> Rotating group NH2 by    -71.69578107966645     
 GROUPROTATION> Rotating group AMIDE by    -156.0617183807451     
 GROUPROTATION> Rotating group CH2CH31 by    -124.6122274613020     
 GROUPROTATION> Rotating group CH2CH32 by    -48.33586468085534     
 GROUPROTATION> Rotating group O2CH2CH3 by    -61.49694312204701     
Qu       3889 E=      -60.7794911119 steps=  288 RMS= 0.40616E-04 Markov E=    -61.99118399     t=      540.5
 GROUPROTATION> Rotating group COO by     81.84438768192253     
 GROUPROTATION> Rotating group CH2CH32 by    -144.7968081919444     
Qu       3890 E=      -60.1273210340 steps=  235 RMS= 0.35534E-04 Markov E=    -60.77949111     t=      540.6
 GROUPROTATION> Rotating group NH2 by    -60.04630000524713     
 GROUPROTATION> Rotating group AMIDE by    -95.26756560922013     
 GROUPROTATION> Rotating group CH2CH32 by    -64.53696820588631     
Qu       3891 E=      -59.9298587717 steps=  265 RMS= 0.49482E-04 Markov E=    -60.12732103     t=      540.8
 GROUPROTATION> Rotating group COO by     121.9608616068134     
 GROUPROTATION> Rotating group NH2 by    -109.4443124409350     
 GROUPROTATION> Rotating group CH2CH31 by    -19.23535721034340     
Qu       3892 E=      -60.6082145169 steps=  230 RMS= 0.26925E-04 Markov E=    -59.92985877     t=      540.9
 GROUPROTATION> Rotating group CH2CH32 by     75.24264089399966     
 GROUPROTATION> Rotating group 2CH2CH3 by     8.574415119231684     
Qu       3893 E=      -62.3814038718 steps=  227 RMS= 0.86987E-04 Markov E=    -60.60821452     t=      541.0
 GROUPROTATION> Rotating group COO by     97.79103098496560     
 GROUPROTATION> Rotating group AMIDE by     62.09039161925491     
 GROUPROTATION> Rotating group CH2CH31 by     60.67573815427392     
Qu       3894 E=      -62.3247270503 steps=  315 RMS= 0.55273E-04 Markov E=    -62.38140387     t=      541.2
 GROUPROTATION> Rotating group COO by     54.42903869399679     
 GROUPROTATION> Rotating group CH2CH31 by     129.6775864252655     
 GROUPROTATION> Rotating group CH2CH32 by     53.77966742206929     
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.40166477192412     
Qu       3895 E=      -60.6642528614 steps=  268 RMS= 0.98609E-04 Markov E=    -62.32472705     t=      541.3
Qu       3896 E=      -62.3247270503 steps=    0 RMS= 0.55273E-04 Markov E=    -62.32472705     t=      541.3
 GROUPROTATION> Rotating group COO by    -137.0989175651581     
 GROUPROTATION> Rotating group NH2 by     95.12853593641839     
 GROUPROTATION> Rotating group AMIDE by    -74.53769040012145     
 GROUPROTATION> Rotating group CH2CH31 by     123.7056654525297     
Qu       3897 E=      -59.9026273327 steps=  284 RMS= 0.94110E-04 Markov E=    -62.32472705     t=      541.5
 GROUPROTATION> Rotating group COO by     114.5212770997270     
 GROUPROTATION> Rotating group NH2 by     156.1216154999079     
 GROUPROTATION> Rotating group CH2CH31 by    -27.02846843955246     
 GROUPROTATION> Rotating group CH2CH32 by     67.23956130637927     
Qu       3898 E=      -62.4392340604 steps=  239 RMS= 0.26843E-04 Markov E=    -62.32472705     t=      541.6
 GROUPROTATION> Rotating group COO by    -20.45934018023596     
 GROUPROTATION> Rotating group NH2 by     145.5239679202377     
 GROUPROTATION> Rotating group AMIDE by    -43.86287422994240     
 GROUPROTATION> Rotating group 2CH2CH3 by    -157.3191027852091     
Qu       3899 E=      -60.8221961057 steps=  244 RMS= 0.48888E-04 Markov E=    -62.43923406     t=      541.8
 GROUPROTATION> Rotating group COO by    -147.0433682524289     
 GROUPROTATION> Rotating group CH2CH31 by    -89.62585846180326     
 GROUPROTATION> Rotating group O2CH2CH3 by    -36.58632104568566     
Qu       3900 E=      -60.7146416412 steps=  286 RMS= 0.76181E-04 Markov E=    -60.82219611     t=      541.9
Acceptance ratio for previous     50 steps=  0.6600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -9.026047491439479     
 GROUPROTATION> Rotating group NH2 by     116.2896300347772     
 GROUPROTATION> Rotating group CH2CH31 by     125.3914447072459     
 GROUPROTATION> Rotating group 2CH2CH3 by    -5.062464518271656     
Qu       3901 E=      -60.1873806627 steps=  211 RMS= 0.87704E-04 Markov E=    -60.71464164     t=      542.1
 GROUPROTATION> Rotating group COO by     25.35611617546314     
 GROUPROTATION> Rotating group NH2 by    -113.8821089107906     
 GROUPROTATION> Rotating group CH2CH31 by     11.75136008349039     
 GROUPROTATION> Rotating group O2CH2CH3 by     60.98134130955503     
Qu       3902 E=      -60.8221952712 steps=  287 RMS= 0.96390E-04 Markov E=    -60.18738066     t=      542.3
 GROUPROTATION> Rotating group COO by    -50.92942370417198     
 GROUPROTATION> Rotating group NH2 by    -44.38478401345460     
 GROUPROTATION> Rotating group CH2CH32 by     176.7316286594963     
 GROUPROTATION> Rotating group 2CH2CH3 by    -93.77516216123523     
Qu       3903 E=      -63.2946140931 steps=  232 RMS= 0.69553E-04 Markov E=    -60.82219527     t=      542.4
 GROUPROTATION> Rotating group COO by     120.5054616244086     
 GROUPROTATION> Rotating group CH2CH32 by    -33.15342225771663     
Qu       3904 E=      -63.2946147032 steps=  217 RMS= 0.63066E-04 Markov E=    -63.29461409     t=      542.5
 GROUPROTATION> Rotating group COO by     129.6549431831619     
 GROUPROTATION> Rotating group NH2 by    -141.9800955821719     
 GROUPROTATION> Rotating group O2CH2CH3 by    -6.261851892178409     
Qu       3905 E=      -62.1528770291 steps=  208 RMS= 0.69236E-04 Markov E=    -63.29461470     t=      542.6
 GROUPROTATION> Rotating group COO by    -63.04592594157477     
 GROUPROTATION> Rotating group CH2CH31 by     129.2878720127071     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.868524042896164     
Qu       3906 E=      -59.8032593705 steps=  269 RMS= 0.61973E-04 Markov E=    -63.29461470     t=      542.8
 GROUPROTATION> Rotating group NH2 by    -7.174104740556384     
 GROUPROTATION> Rotating group CH2CH31 by    -139.9945412416722     
 GROUPROTATION> Rotating group O2CH2CH3 by    -174.4909478550031     
Qu       3907 E=      -59.4144968946 steps=  218 RMS= 0.34970E-04 Markov E=    -63.29461470     t=      542.9
 GROUPROTATION> Rotating group NH2 by    -79.44300389007849     
 GROUPROTATION> Rotating group CH2CH32 by    -49.71120783466573     
Qu       3908 E=      -62.1528779708 steps=  215 RMS= 0.73026E-04 Markov E=    -63.29461470     t=      543.0
 GROUPROTATION> Rotating group COO by     7.805926625970367     
 GROUPROTATION> Rotating group NH2 by    -137.1125877756083     
 GROUPROTATION> Rotating group CH2CH31 by    -170.3572247630481     
Qu       3909 E=      -61.6797603091 steps=  245 RMS= 0.81715E-04 Markov E=    -62.15287797     t=      543.1
 GROUPROTATION> Rotating group COO by     38.31919453050047     
 GROUPROTATION> Rotating group CH2CH31 by     150.8598096405777     
 GROUPROTATION> Rotating group CH2CH32 by    -103.5786468691212     
 GROUPROTATION> Rotating group 2CH2CH3 by     5.260304833692935     
Qu       3910 E=      -62.1701820955 steps=  232 RMS= 0.68286E-04 Markov E=    -61.67976031     t=      543.3
 GROUPROTATION> Rotating group NH2 by     55.86457722175339     
 GROUPROTATION> Rotating group CH2CH32 by     9.559717447224703     
 GROUPROTATION> Rotating group O2CH2CH3 by     22.53418914262275     
Qu       3911 E=      -62.1701820971 steps=  237 RMS= 0.56155E-04 Markov E=    -62.17018210     t=      543.4
 GROUPROTATION> Rotating group COO by     48.18472251072800     
 GROUPROTATION> Rotating group AMIDE by    -7.207284149470087     
Qu       3912 E=      -62.1701820974 steps=  225 RMS= 0.35771E-04 Markov E=    -62.17018210     t=      543.5
 GROUPROTATION> Rotating group COO by     82.37803881341483     
 GROUPROTATION> Rotating group NH2 by    -170.8829133496824     
 GROUPROTATION> Rotating group AMIDE by    -127.3249917594885     
Qu       3913 E=      -60.0479977981 steps=  242 RMS= 0.47461E-04 Markov E=    -62.17018210     t=      543.7
 GROUPROTATION> Rotating group COO by    -158.0384126473813     
 GROUPROTATION> Rotating group CH2CH32 by     116.4752023002372     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.5568567437421     
Qu       3914 E=      -61.1002000168 steps=  245 RMS= 0.93486E-04 Markov E=    -62.17018210     t=      543.8
 GROUPROTATION> Rotating group COO by     113.5860864680638     
 GROUPROTATION> Rotating group NH2 by     93.57087310316849     
Qu       3915 E=      -61.5886218814 steps=  215 RMS= 0.65208E-04 Markov E=    -62.17018210     t=      543.9
 GROUPROTATION> Rotating group CH2CH32 by     148.4080273593461     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.76986813501576     
Qu       3916 E=      -62.7509765082 steps=  207 RMS= 0.87067E-04 Markov E=    -62.17018210     t=      544.0
 GROUPROTATION> Rotating group COO by     126.7858239841458     
 GROUPROTATION> Rotating group NH2 by     45.76550194671840     
Qu       3917 E=      -62.7509760075 steps=  221 RMS= 0.45880E-04 Markov E=    -62.75097651     t=      544.2
 GROUPROTATION> Rotating group COO by    -16.89707615148894     
Qu       3918 E=      -62.7509759184 steps=  197 RMS= 0.93486E-04 Markov E=    -62.75097601     t=      544.3
 GROUPROTATION> Rotating group COO by     6.031166862181694     
 GROUPROTATION> Rotating group NH2 by     101.1482543532197     
 GROUPROTATION> Rotating group O2CH2CH3 by    -161.7240368475717     
Qu       3919 E=      -59.1122326640 steps=  216 RMS= 0.55281E-04 Markov E=    -62.75097592     t=      544.4
 GROUPROTATION> Rotating group COO by    -84.92757161448368     
 GROUPROTATION> Rotating group AMIDE by     3.621864159077876     
 GROUPROTATION> Rotating group CH2CH32 by     8.571272161519357     
Qu       3920 E=      -62.7509760052 steps=  234 RMS= 0.52232E-04 Markov E=    -62.75097592     t=      544.5
 GROUPROTATION> Rotating group COO by     24.68395174756555     
 GROUPROTATION> Rotating group AMIDE by    -158.8908570600869     
 GROUPROTATION> Rotating group CH2CH31 by     108.4933922458606     
 GROUPROTATION> Rotating group 2CH2CH3 by    -23.55661045533289     
Qu       3921 E=      -57.2068987484 steps=  211 RMS= 0.44818E-04 Markov E=    -62.75097601     t=      544.6
 GROUPROTATION> Rotating group NH2 by     19.44433652252049     
 GROUPROTATION> Rotating group 2CH2CH3 by     102.2026624414523     
 GROUPROTATION> Rotating group O2CH2CH3 by    -96.25154864804654     
Qu       3922 E=      -57.6610414985 steps=  273 RMS= 0.51897E-04 Markov E=    -62.75097601     t=      544.8
 GROUPROTATION> Rotating group COO by     164.4263617747901     
 GROUPROTATION> Rotating group CH2CH32 by     117.2034672899329     
Qu       3923 E=      -61.5750238577 steps=  209 RMS= 0.72021E-04 Markov E=    -62.75097601     t=      544.9
 GROUPROTATION> Rotating group NH2 by    -154.9209773570165     
 GROUPROTATION> Rotating group O2CH2CH3 by     58.03651581861472     
Qu       3924 E=      -63.2946140931 steps=  291 RMS= 0.47753E-04 Markov E=    -62.75097601     t=      545.1
 GROUPROTATION> Rotating group COO by     54.76405513199547     
 GROUPROTATION> Rotating group NH2 by     91.90208766959530     
 GROUPROTATION> Rotating group CH2CH32 by    -2.223220511266861     
Qu       3925 E=      -62.7509760379 steps=  223 RMS= 0.24220E-04 Markov E=    -63.29461409     t=      545.2
 GROUPROTATION> Rotating group COO by    -24.62758897945519     
 GROUPROTATION> Rotating group NH2 by     105.2269541974198     
 GROUPROTATION> Rotating group AMIDE by     136.7134950081902     
 GROUPROTATION> Rotating group CH2CH32 by    -174.2077690469718     
 GROUPROTATION> Rotating group O2CH2CH3 by    -2.601081289566232     
Qu       3926 E=      -59.0107262910 steps=  244 RMS= 0.99990E-04 Markov E=    -62.75097604     t=      545.3
 GROUPROTATION> Rotating group COO by     140.5397173930051     
Qu       3927 E=      -62.7509765119 steps=  219 RMS= 0.86520E-04 Markov E=    -62.75097604     t=      545.5
 GROUPROTATION> Rotating group CH2CH31 by    -82.25601855577622     
Qu       3928 E=      -61.6797598210 steps=  214 RMS= 0.96069E-04 Markov E=    -62.75097651     t=      545.6
 GROUPROTATION> Rotating group COO by    -23.60846298290296     
 GROUPROTATION> Rotating group CH2CH31 by    -165.3281036338205     
Qu       3929 E=      -59.5022195601 steps=  212 RMS= 0.97196E-04 Markov E=    -61.67975982     t=      545.7
 GROUPROTATION> Rotating group COO by     177.7631671086695     
 GROUPROTATION> Rotating group NH2 by    -129.1706016754334     
 GROUPROTATION> Rotating group AMIDE by     132.7155591197221     
 GROUPROTATION> Rotating group CH2CH31 by     129.6802775619499     
 GROUPROTATION> Rotating group CH2CH32 by    -145.7856246614569     
 GROUPROTATION> Rotating group 2CH2CH3 by     13.68539379511136     
Qu       3930 E=      -60.0479971134 steps=  247 RMS= 0.59705E-04 Markov E=    -61.67975982     t=      545.8
 GROUPROTATION> Rotating group COO by    -178.1503156814063     
 GROUPROTATION> Rotating group NH2 by     159.0094573009405     
 GROUPROTATION> Rotating group AMIDE by    -35.53747375863851     
 GROUPROTATION> Rotating group CH2CH32 by     158.9738946623221     
Qu       3931 E=      -60.5925592284 steps=  270 RMS= 0.48390E-04 Markov E=    -61.67975982     t=      546.0
 GROUPROTATION> Rotating group COO by     1.554413751229866     
 GROUPROTATION> Rotating group NH2 by    -45.58535481278093     
 GROUPROTATION> Rotating group CH2CH31 by     40.01889181814163     
Qu       3932 E=      -60.5925592277 steps=  227 RMS= 0.57657E-04 Markov E=    -60.59255923     t=      546.1
 GROUPROTATION> Rotating group AMIDE by     147.0397156200300     
 GROUPROTATION> Rotating group CH2CH31 by     66.55760650658350     
 GROUPROTATION> Rotating group O2CH2CH3 by     146.2326402745089     
Qu       3933 E=      -56.0462608140 steps=  273 RMS= 0.89127E-04 Markov E=    -60.59255923     t=      546.3
 GROUPROTATION> Rotating group NH2 by    -7.543093863545031     
 GROUPROTATION> Rotating group AMIDE by    -69.50302230731465     
Qu       3934 E=      -60.5925592290 steps=  258 RMS= 0.17503E-04 Markov E=    -60.59255923     t=      546.4
 GROUPROTATION> Rotating group COO by    -68.98866519533522     
 GROUPROTATION> Rotating group NH2 by    -75.68808374924066     
 GROUPROTATION> Rotating group AMIDE by    -80.29089290330660     
 GROUPROTATION> Rotating group O2CH2CH3 by    -32.93483588080515     
Qu       3935 E=      -61.2107968618 steps=  278 RMS= 0.53967E-04 Markov E=    -60.59255923     t=      546.6
 GROUPROTATION> Rotating group COO by    -36.14454820225145     
 GROUPROTATION> Rotating group CH2CH31 by    -124.4473230324211     
 GROUPROTATION> Rotating group O2CH2CH3 by     51.81106586724895     
Qu       3936 E=      -61.2238425749 steps=  290 RMS= 0.58822E-04 Markov E=    -61.21079686     t=      546.7
 GROUPROTATION> Rotating group COO by    -110.3933695371585     
 GROUPROTATION> Rotating group NH2 by     147.0158830526056     
 GROUPROTATION> Rotating group CH2CH32 by     15.87571419198467     
 GROUPROTATION> Rotating group O2CH2CH3 by    -171.2184860549512     
Qu       3937 E=      -57.3681491989 steps=  239 RMS= 0.56161E-04 Markov E=    -61.22384257     t=      546.9
 GROUPROTATION> Rotating group NH2 by     64.48060846431922     
 GROUPROTATION> Rotating group CH2CH31 by    -19.02501536219969     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.5278903512848     
Qu       3938 E=      -58.4418357965 steps=  310 RMS= 0.59213E-04 Markov E=    -61.22384257     t=      547.0
 GROUPROTATION> Rotating group COO by     106.5981461520757     
 GROUPROTATION> Rotating group NH2 by    -141.2978171818556     
Qu       3939 E=      -59.0529258635 steps=  199 RMS= 0.86697E-04 Markov E=    -58.44183580     t=      547.2
 GROUPROTATION> Rotating group NH2 by    -162.2136278698066     
 GROUPROTATION> Rotating group AMIDE by    -159.7572981459980     
 GROUPROTATION> Rotating group 2CH2CH3 by     86.34868048117242     
 GROUPROTATION> Rotating group O2CH2CH3 by    -5.472711952187781     
Qu       3940 E=      -60.5535722410 steps=  251 RMS= 0.85832E-04 Markov E=    -59.05292586     t=      547.3
 GROUPROTATION> Rotating group COO by     22.93488648112519     
 GROUPROTATION> Rotating group NH2 by     64.78271622968694     
 GROUPROTATION> Rotating group CH2CH32 by    -128.3988155684227     
 GROUPROTATION> Rotating group 2CH2CH3 by     47.87570501871130     
Qu       3941 E=      -58.5091750127 steps=  256 RMS= 0.42173E-04 Markov E=    -60.55357224     t=      547.4
 GROUPROTATION> Rotating group 2CH2CH3 by    -163.8762355711341     
Qu       3942 E=      -58.1222302657 steps=  400 RMS= 0.81257E-04 Markov E=    -60.55357224     t=      547.7
 GROUPROTATION> Rotating group NH2 by    -165.9795985172255     
 GROUPROTATION> Rotating group AMIDE by    -175.2248681426166     
 GROUPROTATION> Rotating group CH2CH32 by    -127.3562230692354     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.3838242448477     
Qu       3943 E=      -59.1866496685 steps=  274 RMS= 0.79536E-04 Markov E=    -60.55357224     t=      547.8
 GROUPROTATION> Rotating group NH2 by     102.2357960723850     
 GROUPROTATION> Rotating group AMIDE by    -172.5910000784436     
 GROUPROTATION> Rotating group CH2CH32 by     167.0665295668673     
Qu       3944 E=      -58.1222302667 steps=  285 RMS= 0.53113E-04 Markov E=    -59.18664967     t=      548.0
 GROUPROTATION> Rotating group NH2 by     95.73685248710348     
 GROUPROTATION> Rotating group CH2CH31 by     74.85991490686756     
 GROUPROTATION> Rotating group 2CH2CH3 by    -158.6377579775180     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.8013196053129     
Qu       3945 E=      -56.6007806188 steps=  310 RMS= 0.91436E-04 Markov E=    -58.12223027     t=      548.2
 GROUPROTATION> Rotating group NH2 by    -70.39721926237692     
 GROUPROTATION> Rotating group 2CH2CH3 by     30.01538136266688     
 GROUPROTATION> Rotating group O2CH2CH3 by    -74.36937767295811     
Qu       3946 E=      -55.5845972486 steps=  269 RMS= 0.99333E-04 Markov E=    -56.60078062     t=      548.3
 GROUPROTATION> Rotating group NH2 by    -87.13026483226463     
 GROUPROTATION> Rotating group CH2CH31 by    -125.7893465765225     
Qu       3947 E=      -58.4842736830 steps=  211 RMS= 0.22885E-04 Markov E=    -55.58459725     t=      548.5
 GROUPROTATION> Rotating group COO by     177.3530507766689     
 GROUPROTATION> Rotating group NH2 by     11.91424414707251     
 GROUPROTATION> Rotating group CH2CH32 by    -118.5325932640264     
Qu       3948 E=      -55.7297208206 steps=  228 RMS= 0.58195E-04 Markov E=    -58.48427368     t=      548.6
 GROUPROTATION> Rotating group CH2CH31 by    -6.861887936321214     
 GROUPROTATION> Rotating group CH2CH32 by    -8.492583014134707     
Qu       3949 E=      -55.7297208253 steps=  217 RMS= 0.47178E-04 Markov E=    -55.72972082     t=      548.7
 GROUPROTATION> Rotating group AMIDE by     94.53263492331719     
 GROUPROTATION> Rotating group CH2CH31 by     150.3169384590687     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.497639719874881     
Qu       3950 E=      -53.2245890798 steps=  278 RMS= 0.83562E-04 Markov E=    -55.72972083     t=      548.9
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group AMIDE by    -33.79116713913120     
Qu       3951 E=      -55.7297208236 steps=  225 RMS= 0.74278E-04 Markov E=    -55.72972083     t=      549.0
Qu       3952 E=      -55.7297208236 steps=    0 RMS= 0.74278E-04 Markov E=    -55.72972082     t=      549.0
 GROUPROTATION> Rotating group NH2 by     47.72459797503839     
 GROUPROTATION> Rotating group AMIDE by    -23.80434717015333     
 GROUPROTATION> Rotating group CH2CH31 by     63.66759066674582     
 GROUPROTATION> Rotating group CH2CH32 by     75.33558669780467     
 GROUPROTATION> Rotating group 2CH2CH3 by     37.51494290169012     
 GROUPROTATION> Rotating group O2CH2CH3 by    -40.37674222911857     
Qu       3953 E=      -55.7297208257 steps=  311 RMS= 0.37977E-04 Markov E=    -55.72972082     t=      549.2
 GROUPROTATION> Rotating group COO by     111.1761251677431     
 GROUPROTATION> Rotating group AMIDE by    -26.07493782987111     
 GROUPROTATION> Rotating group CH2CH31 by    -139.3535600357948     
 GROUPROTATION> Rotating group O2CH2CH3 by     22.33974008613444     
Qu       3954 E=      -55.7078844305 steps=  244 RMS= 0.57038E-04 Markov E=    -55.72972083     t=      549.3
 GROUPROTATION> Rotating group CH2CH31 by    -39.96996742322658     
 GROUPROTATION> Rotating group O2CH2CH3 by     91.49950281323321     
Qu       3955 E=      -60.2314911062 steps=  279 RMS= 0.49954E-04 Markov E=    -55.70788443     t=      549.5
 GROUPROTATION> Rotating group NH2 by     87.10126059540642     
 GROUPROTATION> Rotating group CH2CH32 by    -104.9703546197353     
Qu       3956 E=      -57.2935067912 steps=  234 RMS= 0.87848E-04 Markov E=    -60.23149111     t=      549.6
 GROUPROTATION> Rotating group NH2 by     37.86873515731214     
 GROUPROTATION> Rotating group AMIDE by     72.17830953653652     
 GROUPROTATION> Rotating group CH2CH31 by     41.59396877824145     
 GROUPROTATION> Rotating group CH2CH32 by     32.06045932633960     
 GROUPROTATION> Rotating group 2CH2CH3 by     15.62207368868158     
Qu       3957 E=      -60.2314911058 steps=  247 RMS= 0.67912E-04 Markov E=    -60.23149111     t=      549.7
 GROUPROTATION> Rotating group NH2 by     95.38091716388244     
 GROUPROTATION> Rotating group 2CH2CH3 by    -134.7911557261284     
Qu       3958 E=      -54.3622221433 steps=  219 RMS= 0.69718E-04 Markov E=    -60.23149111     t=      549.9
 GROUPROTATION> Rotating group COO by    -81.79131131475704     
 GROUPROTATION> Rotating group NH2 by    -7.406564293126223     
 GROUPROTATION> Rotating group AMIDE by    -48.32345228570028     
 GROUPROTATION> Rotating group CH2CH32 by    -17.52943211331206     
Qu       3959 E=      -60.2314911052 steps=  251 RMS= 0.83422E-04 Markov E=    -60.23149111     t=      550.0
 GROUPROTATION> Rotating group NH2 by     162.2530594408667     
 GROUPROTATION> Rotating group O2CH2CH3 by     136.5613026054230     
Qu       3960 E=      -58.2477621354 steps=  276 RMS= 0.65807E-04 Markov E=    -60.23149111     t=      550.2
 GROUPROTATION> Rotating group AMIDE by     150.5923708098852     
 GROUPROTATION> Rotating group CH2CH31 by     93.79848411574683     
 GROUPROTATION> Rotating group 2CH2CH3 by     41.77286822193047     
 GROUPROTATION> Rotating group O2CH2CH3 by    -144.1855806647201     
Qu       3961 E=      -61.1448279089 steps=  221 RMS= 0.34149E-04 Markov E=    -60.23149111     t=      550.3
 GROUPROTATION> Rotating group COO by     34.96556768164478     
 GROUPROTATION> Rotating group NH2 by    -21.91373303483938     
 GROUPROTATION> Rotating group AMIDE by     34.78942321054318     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.1319035330096     
Qu       3962 E=      -53.9876773231 steps=  322 RMS= 0.97140E-04 Markov E=    -61.14482791     t=      550.5
 GROUPROTATION> Rotating group AMIDE by     119.3816804703989     
 GROUPROTATION> Rotating group CH2CH31 by     137.4425927289820     
 GROUPROTATION> Rotating group O2CH2CH3 by     79.61363451269612     
Qu       3963 E=      -58.6062566745 steps=  261 RMS= 0.72126E-04 Markov E=    -61.14482791     t=      550.6
 GROUPROTATION> Rotating group COO by    -52.03136378420079     
 GROUPROTATION> Rotating group NH2 by    -2.608197732310984     
 GROUPROTATION> Rotating group CH2CH31 by     92.46407758235171     
 GROUPROTATION> Rotating group O2CH2CH3 by     33.20902822672229     
Qu       3964 E=      -58.4807823073 steps=  279 RMS= 0.83587E-04 Markov E=    -61.14482791     t=      550.8
 GROUPROTATION> Rotating group COO by     82.32444733580607     
 GROUPROTATION> Rotating group 2CH2CH3 by     141.8252320272901     
Qu       3965 E=      -53.9876772805 steps=  217 RMS= 0.91309E-04 Markov E=    -61.14482791     t=      550.9
 GROUPROTATION> Rotating group AMIDE by     169.4255252983574     
 GROUPROTATION> Rotating group CH2CH32 by    -170.9745882595709     
Qu       3966 E=      -58.0660948274 steps=  218 RMS= 0.99671E-04 Markov E=    -61.14482791     t=      551.0
 GROUPROTATION> Rotating group AMIDE by    0.7509874862006871     
 GROUPROTATION> Rotating group CH2CH31 by    -29.42750978375359     
 GROUPROTATION> Rotating group CH2CH32 by     168.3800742826094     
Qu       3967 E=      -60.1261910619 steps=  214 RMS= 0.91066E-04 Markov E=    -61.14482791     t=      551.1
 GROUPROTATION> Rotating group COO by     133.0736767926825     
 GROUPROTATION> Rotating group AMIDE by    -123.0682716646970     
 GROUPROTATION> Rotating group CH2CH31 by     127.6850911145931     
 GROUPROTATION> Rotating group CH2CH32 by     87.87436782999669     
Qu       3968 E=      -58.0076189384 steps=  243 RMS= 0.51588E-04 Markov E=    -61.14482791     t=      551.3
 GROUPROTATION> Rotating group NH2 by    -64.42699894644453     
 GROUPROTATION> Rotating group AMIDE by     62.05947654428656     
 GROUPROTATION> Rotating group CH2CH31 by     145.5839413029120     
 GROUPROTATION> Rotating group O2CH2CH3 by    -171.8989957400554     
Qu       3969 E=      -59.7983378287 steps=  263 RMS= 0.77883E-04 Markov E=    -61.14482791     t=      551.4
 GROUPROTATION> Rotating group COO by    -51.95548556056555     
 GROUPROTATION> Rotating group NH2 by    -21.12049641044986     
 GROUPROTATION> Rotating group CH2CH31 by    -142.1810832544648     
Qu       3970 E=      -60.3105368077 steps=  239 RMS= 0.74020E-04 Markov E=    -61.14482791     t=      551.6
 GROUPROTATION> Rotating group NH2 by     147.0760787590839     
Qu       3971 E=      -59.7559869236 steps=  205 RMS= 0.42458E-04 Markov E=    -60.31053681     t=      551.7
 GROUPROTATION> Rotating group NH2 by     143.5979361058649     
 GROUPROTATION> Rotating group AMIDE by    -131.2346373974132     
Qu       3972 E=      -57.6131010220 steps=  210 RMS= 0.63434E-04 Markov E=    -59.75598692     t=      551.8
 GROUPROTATION> Rotating group COO by    -41.75290756684878     
Qu       3973 E=      -57.6131010834 steps=  214 RMS= 0.97924E-04 Markov E=    -57.61310102     t=      551.9
 GROUPROTATION> Rotating group NH2 by    -125.1204239556014     
 GROUPROTATION> Rotating group AMIDE by    -141.9192740548902     
 GROUPROTATION> Rotating group 2CH2CH3 by    -139.4331060391212     
Qu       3974 E=      -59.3047638945 steps=  248 RMS= 0.65784E-04 Markov E=    -57.61310108     t=      552.0
 GROUPROTATION> Rotating group COO by    -146.4806167490942     
 GROUPROTATION> Rotating group NH2 by    -54.63383476666007     
 GROUPROTATION> Rotating group AMIDE by     74.02551178742834     
 GROUPROTATION> Rotating group 2CH2CH3 by    -20.17773141178967     
 GROUPROTATION> Rotating group O2CH2CH3 by     117.9696321514261     
Qu       3975 E=      -61.6897089725 steps=  325 RMS= 0.71904E-04 Markov E=    -59.30476389     t=      552.2
 GROUPROTATION> Rotating group COO by     40.50507310618052     
 GROUPROTATION> Rotating group NH2 by     92.63615069439113     
 GROUPROTATION> Rotating group CH2CH32 by    -93.08951537484728     
Qu       3976 E=      -60.9836710963 steps=  268 RMS= 0.89190E-04 Markov E=    -61.68970897     t=      552.4
 GROUPROTATION> Rotating group COO by    -96.97775010168722     
 GROUPROTATION> Rotating group NH2 by    -119.2174540942171     
 GROUPROTATION> Rotating group AMIDE by     55.94158663390159     
 GROUPROTATION> Rotating group 2CH2CH3 by     93.01145938864782     
Qu       3977 E=      -59.1853362607 steps=  277 RMS= 0.69023E-04 Markov E=    -60.98367110     t=      552.5
 GROUPROTATION> Rotating group CH2CH32 by    -80.90258430704334     
 GROUPROTATION> Rotating group 2CH2CH3 by    -50.26382625041651     
Qu       3978 E=      -63.4089884975 steps=  313 RMS= 0.86114E-04 Markov E=    -60.98367110     t=      552.7
 GROUPROTATION> Rotating group COO by     123.9913133988306     
 GROUPROTATION> Rotating group CH2CH31 by     81.21079361510691     
 GROUPROTATION> Rotating group CH2CH32 by    -162.8141807653775     
 GROUPROTATION> Rotating group O2CH2CH3 by     33.08570954943293     
Qu       3979 E=      -62.6408162885 steps=  243 RMS= 0.43931E-04 Markov E=    -63.40898850     t=      552.9
 GROUPROTATION> Rotating group NH2 by     153.7314447467737     
 GROUPROTATION> Rotating group CH2CH32 by     122.1340130615531     
 GROUPROTATION> Rotating group O2CH2CH3 by     86.14775175135762     
Qu       3980 E=      -61.5750240371 steps=  236 RMS= 0.45415E-04 Markov E=    -62.64081629     t=      553.0
 GROUPROTATION> Rotating group COO by    -39.38148454661631     
 GROUPROTATION> Rotating group NH2 by    -166.7041370676411     
 GROUPROTATION> Rotating group O2CH2CH3 by    -3.046792880123508     
Qu       3981 E=      -61.6564515838 steps=  243 RMS= 0.40900E-04 Markov E=    -62.64081629     t=      553.1
 GROUPROTATION> Rotating group COO by     70.58163524710231     
 GROUPROTATION> Rotating group O2CH2CH3 by     51.71372849082384     
Qu       3982 E=      -63.2946147229 steps=  288 RMS= 0.67829E-04 Markov E=    -62.64081629     t=      553.3
 GROUPROTATION> Rotating group COO by    -30.48359272827153     
 GROUPROTATION> Rotating group NH2 by    -66.07718089389078     
Qu       3983 E=      -62.1528780548 steps=  221 RMS= 0.75359E-04 Markov E=    -63.29461472     t=      553.4
 GROUPROTATION> Rotating group COO by     136.5370538143946     
 GROUPROTATION> Rotating group AMIDE by     150.4904933525028     
 GROUPROTATION> Rotating group CH2CH32 by    -89.87086982401776     
Qu       3984 E=      -59.0107262913 steps=  242 RMS= 0.57428E-04 Markov E=    -62.15287805     t=      553.5
 GROUPROTATION> Rotating group AMIDE by     49.20210587071382     
 GROUPROTATION> Rotating group CH2CH32 by     31.75030654249891     
 GROUPROTATION> Rotating group O2CH2CH3 by     98.04024592667734     
Qu       3985 E=      -62.1528780664 steps=  346 RMS= 0.81532E-04 Markov E=    -62.15287805     t=      553.7
 GROUPROTATION> Rotating group O2CH2CH3 by    -29.75023913037751     
Qu       3986 E=      -62.1528780669 steps=  248 RMS= 0.59217E-04 Markov E=    -62.15287807     t=      553.9
 GROUPROTATION> Rotating group COO by    -24.44940902107689     
 GROUPROTATION> Rotating group NH2 by     112.9501910853054     
 GROUPROTATION> Rotating group CH2CH31 by    -59.59878611713143     
 GROUPROTATION> Rotating group CH2CH32 by    -63.50325495167757     
 GROUPROTATION> Rotating group O2CH2CH3 by    -166.6653000098403     
Qu       3987 E=      -57.3733570851 steps=  236 RMS= 0.88049E-04 Markov E=    -62.15287807     t=      554.0
 GROUPROTATION> Rotating group COO by     44.08659381477616     
 GROUPROTATION> Rotating group NH2 by    -131.4802451418591     
 GROUPROTATION> Rotating group AMIDE by    -17.20174899951495     
 GROUPROTATION> Rotating group 2CH2CH3 by    -175.0076452495785     
Qu       3988 E=      -61.1002006129 steps=  237 RMS= 0.95196E-04 Markov E=    -62.15287807     t=      554.1
 GROUPROTATION> Rotating group COO by     159.9052372043033     
 GROUPROTATION> Rotating group NH2 by     62.77278331373235     
 GROUPROTATION> Rotating group CH2CH32 by    -106.2559205156973     
 GROUPROTATION> Rotating group O2CH2CH3 by    -136.3009326068774     
Qu       3989 E=      -59.8403465513 steps=  218 RMS= 0.57500E-04 Markov E=    -62.15287807     t=      554.3
 GROUPROTATION> Rotating group COO by     156.3791646302520     
 GROUPROTATION> Rotating group NH2 by    -2.080753204328865     
 GROUPROTATION> Rotating group AMIDE by     176.2278071851089     
 GROUPROTATION> Rotating group 2CH2CH3 by     112.8680803046793     
 GROUPROTATION> Rotating group O2CH2CH3 by    -48.81994004468549     
Qu       3990 E=      -54.5013757188 steps=  250 RMS= 0.77077E-04 Markov E=    -62.15287807     t=      554.4
 GROUPROTATION> Rotating group COO by     127.7016187473274     
 GROUPROTATION> Rotating group NH2 by    -91.82831021979224     
 GROUPROTATION> Rotating group CH2CH31 by    -127.1666066099934     
Qu       3991 E=      -61.6797598439 steps=  230 RMS= 0.18158E-04 Markov E=    -62.15287807     t=      554.5
 GROUPROTATION> Rotating group COO by     63.58512470193063     
 GROUPROTATION> Rotating group AMIDE by     130.9853258016700     
 GROUPROTATION> Rotating group CH2CH31 by     49.29374015946143     
 GROUPROTATION> Rotating group O2CH2CH3 by     130.1661026248367     
Qu       3992 E=      -57.9601975118 steps=  248 RMS= 0.50242E-04 Markov E=    -61.67975984     t=      554.7
 GROUPROTATION> Rotating group NH2 by     30.91711652929571     
 GROUPROTATION> Rotating group AMIDE by    -27.86919117027242     
 GROUPROTATION> Rotating group CH2CH32 by     1.460258388659961     
 GROUPROTATION> Rotating group O2CH2CH3 by     123.4298620775953     
Qu       3993 E=      -60.3105360743 steps=  224 RMS= 0.94496E-04 Markov E=    -61.67975984     t=      554.8
 GROUPROTATION> Rotating group COO by     40.45866151494408     
 GROUPROTATION> Rotating group NH2 by     24.64031242695042     
 GROUPROTATION> Rotating group AMIDE by     47.55429107441331     
 GROUPROTATION> Rotating group CH2CH32 by     16.71599907788066     
Qu       3994 E=      -61.6797597297 steps=  222 RMS= 0.64532E-04 Markov E=    -61.67975984     t=      554.9
 GROUPROTATION> Rotating group COO by    -96.65599684568166     
 GROUPROTATION> Rotating group AMIDE by     46.67716796594731     
 GROUPROTATION> Rotating group CH2CH32 by    -132.2725761156148     
 GROUPROTATION> Rotating group 2CH2CH3 by     7.863354109384448     
 GROUPROTATION> Rotating group O2CH2CH3 by     77.61194996986130     
Qu       3995 E=      -59.3326383878 steps=  274 RMS= 0.34158E-04 Markov E=    -61.67975973     t=      555.1
 GROUPROTATION> Rotating group CH2CH31 by     40.03323385673917     
Qu       3996 E=      -61.6797598245 steps=  218 RMS= 0.82760E-04 Markov E=    -61.67975973     t=      555.2
 GROUPROTATION> Rotating group COO by    -123.4022576939473     
 GROUPROTATION> Rotating group AMIDE by    0.6573637032378343     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.934447376723057     
 GROUPROTATION> Rotating group O2CH2CH3 by     164.0617026653253     
Qu       3997 E=      -60.3105367424 steps=  248 RMS= 0.66837E-04 Markov E=    -61.67975982     t=      555.3
 GROUPROTATION> Rotating group COO by    -169.5379951671749     
 GROUPROTATION> Rotating group NH2 by    -172.1542935042333     
 GROUPROTATION> Rotating group 2CH2CH3 by     118.8911316437251     
 GROUPROTATION> Rotating group O2CH2CH3 by    -77.66517024817333     
Qu       3998 E=      -58.8005744827 steps=  348 RMS= 0.72409E-04 Markov E=    -61.67975982     t=      555.5
 GROUPROTATION> Rotating group COO by     145.2089855454176     
 GROUPROTATION> Rotating group NH2 by    -22.17335099429566     
 GROUPROTATION> Rotating group AMIDE by    -68.51342268552659     
 GROUPROTATION> Rotating group 2CH2CH3 by     16.74222830566894     
Qu       3999 E=      -61.6797603099 steps=  252 RMS= 0.55506E-04 Markov E=    -61.67975982     t=      555.7
 GROUPROTATION> Rotating group NH2 by     58.65777110677142     
 GROUPROTATION> Rotating group CH2CH31 by     173.1509437304843     
Qu       4000 E=      -62.7509765256 steps=  265 RMS= 0.64592E-04 Markov E=    -61.67976031     t=      555.8
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -44.52125647474318     
 GROUPROTATION> Rotating group CH2CH32 by    -148.6665512243421     
Qu       4001 E=      -62.1701820426 steps=  213 RMS= 0.57365E-04 Markov E=    -62.75097653     t=      556.0
 GROUPROTATION> Rotating group COO by    -86.95190077129604     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.8973850292257     
Qu       4002 E=      -60.1261904751 steps=  251 RMS= 0.28544E-04 Markov E=    -62.17018204     t=      556.1
 GROUPROTATION> Rotating group COO by     20.17159388926186     
 GROUPROTATION> Rotating group AMIDE by    -36.29980469551332     
 GROUPROTATION> Rotating group CH2CH31 by    -106.4900876480190     
 GROUPROTATION> Rotating group CH2CH32 by     173.0568219517666     
Qu       4003 E=      -61.6797603102 steps=  244 RMS= 0.62167E-04 Markov E=    -62.17018204     t=      556.3
 GROUPROTATION> Rotating group NH2 by    -22.37506278118016     
 GROUPROTATION> Rotating group AMIDE by     105.1964479841675     
 GROUPROTATION> Rotating group CH2CH31 by    -49.05170856883672     
 GROUPROTATION> Rotating group CH2CH32 by    -140.1725424454398     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.18088937396391     
Qu       4004 E=      -60.1790012479 steps=  265 RMS= 0.64088E-04 Markov E=    -62.17018204     t=      556.4
 GROUPROTATION> Rotating group NH2 by     101.6765953181022     
 GROUPROTATION> Rotating group 2CH2CH3 by     149.5008997244563     
Qu       4005 E=      -59.5808090783 steps=  266 RMS= 0.64115E-04 Markov E=    -62.17018204     t=      556.6
 GROUPROTATION> Rotating group NH2 by    -60.14364481284738     
 GROUPROTATION> Rotating group CH2CH31 by    -139.7388123468557     
 GROUPROTATION> Rotating group CH2CH32 by    -1.351248801385632     
Qu       4006 E=      -60.1659257337 steps=  240 RMS= 0.52237E-04 Markov E=    -62.17018204     t=      556.7
 GROUPROTATION> Rotating group COO by    -139.1286768797576     
 GROUPROTATION> Rotating group NH2 by     134.1429146720343     
 GROUPROTATION> Rotating group AMIDE by    -123.7229425469142     
 GROUPROTATION> Rotating group CH2CH32 by    -44.79290058775277     
Qu       4007 E=      -59.0107262907 steps=  241 RMS= 0.81164E-04 Markov E=    -62.17018204     t=      556.8
 GROUPROTATION> Rotating group COO by    -21.36417705527747     
 GROUPROTATION> Rotating group NH2 by     65.52718225090263     
 GROUPROTATION> Rotating group AMIDE by    -57.53976396083940     
 GROUPROTATION> Rotating group CH2CH31 by     101.6508029807709     
Qu       4008 E=      -59.0958297093 steps=  250 RMS= 0.25587E-04 Markov E=    -59.01072629     t=      557.0
 GROUPROTATION> Rotating group COO by     129.1989168595528     
 GROUPROTATION> Rotating group NH2 by     132.3370842852155     
 GROUPROTATION> Rotating group O2CH2CH3 by     8.488896759307663     
Qu       4009 E=      -59.2154245886 steps=  215 RMS= 0.53635E-04 Markov E=    -59.09582971     t=      557.1
 GROUPROTATION> Rotating group COO by     7.979558992201721     
 GROUPROTATION> Rotating group NH2 by     52.73569990936590     
 GROUPROTATION> Rotating group AMIDE by     116.6516404242632     
Qu       4010 E=      -61.4382452846 steps=  245 RMS= 0.28585E-04 Markov E=    -59.21542459     t=      557.2
 GROUPROTATION> Rotating group COO by    -89.44362019453328     
 GROUPROTATION> Rotating group NH2 by     128.2314054113605     
 GROUPROTATION> Rotating group CH2CH32 by     148.5699069251808     
Qu       4011 E=      -58.7299272644 steps=  244 RMS= 0.27918E-04 Markov E=    -61.43824528     t=      557.4
 GROUPROTATION> Rotating group COO by    -163.3245536504605     
 GROUPROTATION> Rotating group NH2 by     89.22753124099803     
 GROUPROTATION> Rotating group CH2CH32 by    -87.15941241263174     
 GROUPROTATION> Rotating group 2CH2CH3 by    -31.59336726877908     
 GROUPROTATION> Rotating group O2CH2CH3 by     136.1664637820661     
Qu       4012 E=      -60.5499826281 steps=  282 RMS= 0.99783E-04 Markov E=    -61.43824528     t=      557.5
 GROUPROTATION> Rotating group NH2 by    -7.984989300200067     
 GROUPROTATION> Rotating group CH2CH31 by    -46.93537473720617     
Qu       4013 E=      -60.5499826754 steps=  243 RMS= 0.51554E-04 Markov E=    -60.54998263     t=      557.7
 GROUPROTATION> Rotating group COO by    -68.55767712350548     
 GROUPROTATION> Rotating group NH2 by    -142.7777166367856     
 GROUPROTATION> Rotating group CH2CH31 by     140.0157312452174     
Qu       4014 E=      -60.7409317740 steps=  228 RMS= 0.78349E-04 Markov E=    -60.54998268     t=      557.8
 GROUPROTATION> Rotating group NH2 by     167.0871842778898     
 GROUPROTATION> Rotating group AMIDE by    -56.52361919620642     
 GROUPROTATION> Rotating group 2CH2CH3 by    -43.36617460768052     
Qu       4015 E=      -61.0127082520 steps=  238 RMS= 0.72618E-04 Markov E=    -60.74093177     t=      557.9
 GROUPROTATION> Rotating group COO by     98.49305495306174     
 GROUPROTATION> Rotating group NH2 by    -96.84329448193738     
 GROUPROTATION> Rotating group CH2CH32 by     33.80617001760784     
 GROUPROTATION> Rotating group 2CH2CH3 by    -123.3998681784085     
Qu       4016 E=      -54.3605556436 steps=  237 RMS= 0.73437E-04 Markov E=    -61.01270825     t=      558.1
 GROUPROTATION> Rotating group COO by    -84.53114122654532     
 GROUPROTATION> Rotating group NH2 by     146.0459303689973     
 GROUPROTATION> Rotating group AMIDE by     54.38615826185144     
 GROUPROTATION> Rotating group CH2CH31 by     164.9302086896449     
 GROUPROTATION> Rotating group CH2CH32 by    -177.6797318842486     
Qu       4017 E=      -58.8492081079 steps=  272 RMS= 0.64306E-04 Markov E=    -61.01270825     t=      558.2
 GROUPROTATION> Rotating group CH2CH32 by    -11.48198771763631     
 GROUPROTATION> Rotating group 2CH2CH3 by     81.70533914823240     
Qu       4018 E=      -60.1861790532 steps=  246 RMS= 0.49065E-04 Markov E=    -61.01270825     t=      558.3
 GROUPROTATION> Rotating group NH2 by     76.00818632002856     
 GROUPROTATION> Rotating group CH2CH31 by    -60.99756898086442     
Qu       4019 E=      -59.3386408916 steps=  241 RMS= 0.95959E-04 Markov E=    -60.18617905     t=      558.5
 GROUPROTATION> Rotating group COO by    -51.08578786001480     
 GROUPROTATION> Rotating group O2CH2CH3 by     33.59304991155270     
Qu       4020 E=      -59.3386408932 steps=  236 RMS= 0.81163E-04 Markov E=    -59.33864089     t=      558.6
 GROUPROTATION> Rotating group COO by     13.93565332211625     
 GROUPROTATION> Rotating group NH2 by    -93.40837597620067     
 GROUPROTATION> Rotating group CH2CH31 by     40.85965415631932     
 GROUPROTATION> Rotating group CH2CH32 by    -115.1089675649588     
 GROUPROTATION> Rotating group 2CH2CH3 by    -159.6551691365441     
 GROUPROTATION> Rotating group O2CH2CH3 by     170.6938770279576     
Qu       4021 E=      -58.8005738000 steps=  255 RMS= 0.67935E-04 Markov E=    -59.33864089     t=      558.8
 GROUPROTATION> Rotating group NH2 by    -13.72941387842802     
 GROUPROTATION> Rotating group AMIDE by     96.55242615422438     
 GROUPROTATION> Rotating group 2CH2CH3 by    -107.0036796148277     
Qu       4022 E=      -59.2869281150 steps=  267 RMS= 0.59778E-04 Markov E=    -58.80057380     t=      558.9
 GROUPROTATION> Rotating group COO by     44.19812741847939     
 GROUPROTATION> Rotating group AMIDE by     27.00313023045338     
 GROUPROTATION> Rotating group 2CH2CH3 by     133.2325091635297     
Qu       4023 E=      -55.5474350868 steps=  227 RMS= 0.43471E-04 Markov E=    -59.28692812     t=      559.0
Qu       4024 E=      -59.2869281150 steps=    0 RMS= 0.59778E-04 Markov E=    -59.28692812     t=      559.0
 GROUPROTATION> Rotating group COO by     110.4143743527222     
 GROUPROTATION> Rotating group CH2CH31 by    -158.8086396443702     
Qu       4025 E=      -57.0976022684 steps=  221 RMS= 0.50400E-04 Markov E=    -59.28692812     t=      559.2
Qu       4026 E=      -59.2869281150 steps=    0 RMS= 0.59778E-04 Markov E=    -59.28692812     t=      559.2
 GROUPROTATION> Rotating group AMIDE by     20.52316893266330     
 GROUPROTATION> Rotating group CH2CH32 by    -122.5535268529122     
 GROUPROTATION> Rotating group O2CH2CH3 by    -36.74166146185786     
Qu       4027 E=      -57.3767938059 steps=  249 RMS= 0.52668E-04 Markov E=    -59.28692812     t=      559.3
 GROUPROTATION> Rotating group COO by     93.51668693064538     
 GROUPROTATION> Rotating group NH2 by     66.49991626109936     
 GROUPROTATION> Rotating group AMIDE by     31.23914006170701     
Qu       4028 E=      -57.4979483806 steps=  240 RMS= 0.72018E-04 Markov E=    -57.37679381     t=      559.4
 GROUPROTATION> Rotating group NH2 by    -55.59621005819327     
 GROUPROTATION> Rotating group AMIDE by    -108.2420076842285     
 GROUPROTATION> Rotating group CH2CH32 by     126.6292934214033     
 GROUPROTATION> Rotating group 2CH2CH3 by     142.5997051817448     
Qu       4029 E=      -58.8005744832 steps=  287 RMS= 0.54405E-04 Markov E=    -57.49794838     t=      559.6
 GROUPROTATION> Rotating group NH2 by     28.34465164120923     
 GROUPROTATION> Rotating group CH2CH31 by     91.82081222027912     
 GROUPROTATION> Rotating group CH2CH32 by    -23.73019757286006     
 GROUPROTATION> Rotating group 2CH2CH3 by     31.37974327991015     
Qu       4030 E=      -58.4129061116 steps=  255 RMS= 0.39312E-04 Markov E=    -58.80057448     t=      559.7
 GROUPROTATION> Rotating group COO by     95.90004694113078     
 GROUPROTATION> Rotating group O2CH2CH3 by    -122.2746678770288     
Qu       4031 E=      -60.3584274811 steps=  331 RMS= 0.55837E-04 Markov E=    -58.41290611     t=      559.9
 GROUPROTATION> Rotating group NH2 by     142.4935904458075     
 GROUPROTATION> Rotating group AMIDE by    -86.93768071143394     
 GROUPROTATION> Rotating group CH2CH32 by     36.51605068207923     
Qu       4032 E=      -56.5823899028 steps=  243 RMS= 0.49615E-04 Markov E=    -60.35842748     t=      560.1
 GROUPROTATION> Rotating group COO by    -177.2003775874569     
 GROUPROTATION> Rotating group NH2 by    -74.90302138001171     
 GROUPROTATION> Rotating group AMIDE by     104.8804182735725     
 GROUPROTATION> Rotating group CH2CH31 by     38.82344701857325     
Qu       4033 E=      -55.2450067024 steps=  251 RMS= 0.82709E-04 Markov E=    -60.35842748     t=      560.2
 GROUPROTATION> Rotating group CH2CH32 by     20.54308042295267     
Qu       4034 E=      -60.3584274595 steps=  203 RMS= 0.38897E-04 Markov E=    -60.35842748     t=      560.3
 GROUPROTATION> Rotating group COO by    -105.2733403886083     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.22800377806902     
Qu       4035 E=      -61.9845353497 steps=  253 RMS= 0.92835E-04 Markov E=    -60.35842746     t=      560.5
 GROUPROTATION> Rotating group COO by     16.74854681225097     
 GROUPROTATION> Rotating group NH2 by     140.4937111309143     
 GROUPROTATION> Rotating group CH2CH31 by     43.21930670027638     
Qu       4036 E=      -61.6797603109 steps=  228 RMS= 0.25590E-04 Markov E=    -61.98453535     t=      560.6
 GROUPROTATION> Rotating group CH2CH32 by    -29.50141599419819     
Qu       4037 E=      -61.9845353489 steps=  218 RMS= 0.88357E-04 Markov E=    -61.98453535     t=      560.7
 GROUPROTATION> Rotating group AMIDE by    -33.06054295485063     
 GROUPROTATION> Rotating group 2CH2CH3 by    -105.2055813480379     
 GROUPROTATION> Rotating group O2CH2CH3 by    -60.81968327140981     
Qu       4038 E=      -62.7610914325 steps=  243 RMS= 0.91576E-04 Markov E=    -61.98453535     t=      560.8
 GROUPROTATION> Rotating group COO by    -92.77704238633305     
 GROUPROTATION> Rotating group NH2 by    -141.1963588607596     
 GROUPROTATION> Rotating group CH2CH32 by    -155.4707027145478     
 GROUPROTATION> Rotating group 2CH2CH3 by     154.2303454170585     
 GROUPROTATION> Rotating group O2CH2CH3 by    -113.4474089587540     
Qu       4039 E=      -54.3605555261 steps=  221 RMS= 0.74853E-04 Markov E=    -62.76109143     t=      561.0
 GROUPROTATION> Rotating group AMIDE by    -119.9130456686906     
Qu       4040 E=      -60.1273216008 steps=  234 RMS= 0.52860E-04 Markov E=    -62.76109143     t=      561.1
 GROUPROTATION> Rotating group CH2CH32 by    -92.11681506448825     
Qu       4041 E=      -60.9836715901 steps=  237 RMS= 0.20192E-04 Markov E=    -62.76109143     t=      561.2
 GROUPROTATION> Rotating group CH2CH31 by    -166.7217170111232     
 GROUPROTATION> Rotating group CH2CH32 by    -100.8567477071458     
 GROUPROTATION> Rotating group 2CH2CH3 by     114.3618975971231     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.22806913635465     
Qu       4042 E=      -61.7301842677 steps=  283 RMS= 0.62676E-04 Markov E=    -60.98367159     t=      561.4
 GROUPROTATION> Rotating group NH2 by     32.75073861332047     
 GROUPROTATION> Rotating group AMIDE by    -92.23790154564520     
 GROUPROTATION> Rotating group CH2CH31 by    -32.97142455954705     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.0390739473457     
 GROUPROTATION> Rotating group O2CH2CH3 by     97.61393474408140     
Qu       4043 E=      -56.1881069626 steps=  323 RMS= 0.49896E-04 Markov E=    -61.73018427     t=      561.6
 GROUPROTATION> Rotating group COO by     175.5840445573476     
 GROUPROTATION> Rotating group NH2 by    -55.93129309957100     
 GROUPROTATION> Rotating group CH2CH31 by    -24.38521190839015     
Qu       4044 E=      -61.7301835176 steps=  221 RMS= 0.98879E-04 Markov E=    -61.73018427     t=      561.7
 GROUPROTATION> Rotating group COO by    -132.9571304918602     
 GROUPROTATION> Rotating group NH2 by     16.76983738691359     
 GROUPROTATION> Rotating group AMIDE by    -113.1007666153996     
 GROUPROTATION> Rotating group CH2CH31 by     163.4135612339810     
Qu       4045 E=      -59.0709517481 steps=  237 RMS= 0.50890E-04 Markov E=    -61.73018352     t=      561.8
 GROUPROTATION> Rotating group COO by    -143.7005869716923     
 GROUPROTATION> Rotating group NH2 by    -158.9718526030727     
 GROUPROTATION> Rotating group AMIDE by    -2.941362742636890     
 GROUPROTATION> Rotating group CH2CH31 by     137.9996279831871     
 GROUPROTATION> Rotating group CH2CH32 by     127.9143541028976     
 GROUPROTATION> Rotating group 2CH2CH3 by     116.1198611512925     
 GROUPROTATION> Rotating group O2CH2CH3 by    -26.62836739162067     
Qu       4046 E=      -57.7367075433 steps=  275 RMS= 0.70276E-04 Markov E=    -61.73018352     t=      562.0
 GROUPROTATION> Rotating group COO by    -156.0477038215948     
 GROUPROTATION> Rotating group CH2CH32 by    -87.89169541731862     
Qu       4047 E=      -59.7983378198 steps=  234 RMS= 0.76267E-04 Markov E=    -61.73018352     t=      562.1
 GROUPROTATION> Rotating group COO by     172.1607822563213     
 GROUPROTATION> Rotating group NH2 by    -90.98455796031529     
 GROUPROTATION> Rotating group AMIDE by     4.722845907633779     
 GROUPROTATION> Rotating group CH2CH31 by     11.97013569736351     
Qu       4048 E=      -60.6039564435 steps=  200 RMS= 0.65606E-04 Markov E=    -61.73018352     t=      562.2
 GROUPROTATION> Rotating group O2CH2CH3 by     138.9946355388826     
Qu       4049 E=      -60.5499831534 steps=  288 RMS= 0.55092E-04 Markov E=    -60.60395644     t=      562.4
 GROUPROTATION> Rotating group NH2 by     40.50902581234086     
 GROUPROTATION> Rotating group AMIDE by     3.866343300207848     
 GROUPROTATION> Rotating group CH2CH32 by     81.03152811438351     
 GROUPROTATION> Rotating group 2CH2CH3 by    -53.61761388357144     
Qu       4050 E=      -59.1111962315 steps=  225 RMS= 0.69425E-04 Markov E=    -60.54998315     t=      562.5
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
Qu       4051 E=      -60.5499831534 steps=    0 RMS= 0.55092E-04 Markov E=    -60.54998315     t=      562.5
 GROUPROTATION> Rotating group COO by    -78.90078665343681     
 GROUPROTATION> Rotating group NH2 by    -50.12306089331716     
 GROUPROTATION> Rotating group CH2CH32 by     63.86766062898283     
 GROUPROTATION> Rotating group O2CH2CH3 by    -167.5410345547953     
Qu       4052 E=      -62.0126172459 steps=  257 RMS= 0.93084E-04 Markov E=    -60.54998315     t=      562.7
 GROUPROTATION> Rotating group COO by    -2.165884273744583     
 GROUPROTATION> Rotating group NH2 by     5.107516861221026     
 GROUPROTATION> Rotating group CH2CH31 by     91.64043054887901     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.15848971276695     
Qu       4053 E=      -59.6733798506 steps=  335 RMS= 0.79023E-04 Markov E=    -62.01261725     t=      562.9
 GROUPROTATION> Rotating group NH2 by     178.0826168606290     
 GROUPROTATION> Rotating group CH2CH32 by    -80.68698164231412     
 GROUPROTATION> Rotating group 2CH2CH3 by     159.0593630856216     
Qu       4054 E=      -59.0270924339 steps=  274 RMS= 0.60245E-04 Markov E=    -59.67337985     t=      563.0
 GROUPROTATION> Rotating group COO by    -63.46818534073120     
 GROUPROTATION> Rotating group CH2CH32 by    -3.767787298582145     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.1903427233108     
Qu       4055 E=      -63.0028011967 steps=  244 RMS= 0.54848E-04 Markov E=    -59.02709243     t=      563.1
 GROUPROTATION> Rotating group COO by     89.14305576463441     
 GROUPROTATION> Rotating group NH2 by    -120.7448019373427     
 GROUPROTATION> Rotating group AMIDE by    -61.72705171537133     
 GROUPROTATION> Rotating group CH2CH31 by     108.4037803018126     
 GROUPROTATION> Rotating group O2CH2CH3 by    -9.148511259860564     
Qu       4056 E=      -63.4083070484 steps=  235 RMS= 0.70829E-04 Markov E=    -63.00280120     t=      563.3
 GROUPROTATION> Rotating group COO by     1.870358656186290     
 GROUPROTATION> Rotating group NH2 by    -107.2178982087909     
 GROUPROTATION> Rotating group CH2CH32 by    -2.378551714558750     
Qu       4057 E=      -62.4392340178 steps=  222 RMS= 0.52181E-04 Markov E=    -63.40830705     t=      563.4
 GROUPROTATION> Rotating group COO by    -97.63882331764182     
 GROUPROTATION> Rotating group CH2CH31 by     52.13090569943164     
Qu       4058 E=      -62.4392333571 steps=  237 RMS= 0.91865E-04 Markov E=    -62.43923402     t=      563.5
 GROUPROTATION> Rotating group NH2 by    -48.23035576925643     
 GROUPROTATION> Rotating group AMIDE by     54.44495468840913     
 GROUPROTATION> Rotating group CH2CH31 by     6.267783638726199     
 GROUPROTATION> Rotating group 2CH2CH3 by     22.98231445222797     
Qu       4059 E=      -62.4392335520 steps=  244 RMS= 0.19004E-04 Markov E=    -62.43923336     t=      563.7
 GROUPROTATION> Rotating group NH2 by     98.47356867597993     
 GROUPROTATION> Rotating group AMIDE by    -178.0626155436757     
 GROUPROTATION> Rotating group CH2CH32 by    -117.9738042778858     
Qu       4060 E=      -59.9411307045 steps=  212 RMS= 0.92059E-04 Markov E=    -62.43923355     t=      563.8
 GROUPROTATION> Rotating group NH2 by    -32.14474196685902     
 GROUPROTATION> Rotating group O2CH2CH3 by     124.8415260632538     
Qu       4061 E=      -61.1557293289 steps=  306 RMS= 0.70876E-04 Markov E=    -62.43923355     t=      564.0
 GROUPROTATION> Rotating group NH2 by    -70.58334856886351     
 GROUPROTATION> Rotating group CH2CH32 by    -83.81116494807023     
Qu       4062 E=      -62.3247258904 steps=  212 RMS= 0.93498E-04 Markov E=    -62.43923355     t=      564.1
 GROUPROTATION> Rotating group NH2 by    -39.59718888659732     
 GROUPROTATION> Rotating group CH2CH31 by     23.79832725516076     
 GROUPROTATION> Rotating group 2CH2CH3 by    -97.44556130497803     
Qu       4063 E=      -60.8110184461 steps=  283 RMS= 0.58144E-04 Markov E=    -62.43923355     t=      564.2
 GROUPROTATION> Rotating group COO by    -125.0556582461235     
 GROUPROTATION> Rotating group NH2 by    -17.83656156823509     
 GROUPROTATION> Rotating group CH2CH31 by    -171.8814455657854     
Qu       4064 E=      -62.3109246500 steps=  245 RMS= 0.93244E-04 Markov E=    -62.43923355     t=      564.4
 GROUPROTATION> Rotating group COO by     10.56287549576553     
 GROUPROTATION> Rotating group AMIDE by    -25.75736169909515     
 GROUPROTATION> Rotating group CH2CH31 by     21.29789652127197     
 GROUPROTATION> Rotating group 2CH2CH3 by    -149.1289134772968     
Qu       4065 E=      -59.5945995314 steps=  250 RMS= 0.68286E-04 Markov E=    -62.31092465     t=      564.5
 GROUPROTATION> Rotating group COO by     151.8138274491142     
 GROUPROTATION> Rotating group CH2CH31 by    -10.31445169512287     
 GROUPROTATION> Rotating group CH2CH32 by     47.37860431916123     
Qu       4066 E=      -62.3109241341 steps=  239 RMS= 0.99766E-04 Markov E=    -62.31092465     t=      564.6
 GROUPROTATION> Rotating group AMIDE by    -94.72063554592259     
 GROUPROTATION> Rotating group CH2CH31 by     32.03352120053380     
Qu       4067 E=      -62.3109241338 steps=  301 RMS= 0.70171E-04 Markov E=    -62.31092413     t=      564.8
 GROUPROTATION> Rotating group COO by    -3.102938336244463     
 GROUPROTATION> Rotating group NH2 by     136.4631641310828     
 GROUPROTATION> Rotating group AMIDE by    -93.73898501437834     
 GROUPROTATION> Rotating group CH2CH32 by   -0.6320624347233750     
 GROUPROTATION> Rotating group 2CH2CH3 by    -173.2792440667624     
Qu       4068 E=      -60.7146416420 steps=  338 RMS= 0.65410E-04 Markov E=    -62.31092413     t=      565.0
 GROUPROTATION> Rotating group COO by     153.3960950223775     
 GROUPROTATION> Rotating group NH2 by     82.04576730450178     
 GROUPROTATION> Rotating group 2CH2CH3 by    -30.48211247960429     
 GROUPROTATION> Rotating group O2CH2CH3 by     99.34019876243903     
Qu       4069 E=      -60.7146424310 steps=  367 RMS= 0.52771E-04 Markov E=    -60.71464164     t=      565.2
 GROUPROTATION> Rotating group COO by    -152.1335927112563     
 GROUPROTATION> Rotating group CH2CH32 by     35.17037707822315     
Qu       4070 E=      -60.7146415575 steps=  207 RMS= 0.62874E-04 Markov E=    -60.71464243     t=      565.4
 GROUPROTATION> Rotating group AMIDE by     69.65567625390807     
 GROUPROTATION> Rotating group O2CH2CH3 by    -125.1368707711837     
Qu       4071 E=      -56.3164933622 steps=  260 RMS= 0.79358E-04 Markov E=    -60.71464156     t=      565.5
 GROUPROTATION> Rotating group COO by     60.36054948569357     
 GROUPROTATION> Rotating group NH2 by     10.15177516462692     
 GROUPROTATION> Rotating group CH2CH31 by     54.26051833300227     
Qu       4072 E=      -60.8221952870 steps=  223 RMS= 0.68379E-04 Markov E=    -60.71464156     t=      565.6
 GROUPROTATION> Rotating group NH2 by    -59.94970001693284     
 GROUPROTATION> Rotating group AMIDE by    -148.1124538752433     
 GROUPROTATION> Rotating group CH2CH32 by    -157.2124825931700     
Qu       4073 E=      -55.5970977229 steps=  220 RMS= 0.58546E-04 Markov E=    -60.82219529     t=      565.8
 GROUPROTATION> Rotating group COO by     45.47200564466831     
 GROUPROTATION> Rotating group NH2 by    -139.6930609025916     
 GROUPROTATION> Rotating group CH2CH31 by    -154.5288695930789     
Qu       4074 E=      -59.5945986101 steps=  224 RMS= 0.87855E-04 Markov E=    -60.82219529     t=      565.9
 GROUPROTATION> Rotating group COO by     137.6203897973130     
 GROUPROTATION> Rotating group NH2 by     179.7809967556157     
 GROUPROTATION> Rotating group CH2CH32 by    -34.97443252188872     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.2588357161367     
 GROUPROTATION> Rotating group O2CH2CH3 by     15.40669305723933     
Qu       4075 E=      -63.1044423980 steps=  301 RMS= 0.55476E-04 Markov E=    -60.82219529     t=      566.0
 GROUPROTATION> Rotating group COO by     96.19239392149893     
 GROUPROTATION> Rotating group NH2 by     154.9512679978813     
 GROUPROTATION> Rotating group CH2CH31 by     13.15355838503253     
 GROUPROTATION> Rotating group CH2CH32 by    -143.6581534390832     
Qu       4076 E=      -61.6564510126 steps=  226 RMS= 0.59436E-04 Markov E=    -63.10444240     t=      566.2
 GROUPROTATION> Rotating group NH2 by    -177.8335678626810     
 GROUPROTATION> Rotating group CH2CH31 by     6.469097921834734     
 GROUPROTATION> Rotating group 2CH2CH3 by    -150.9002876593983     
 GROUPROTATION> Rotating group O2CH2CH3 by    -84.96794581012178     
Qu       4077 E=      -57.6610414949 steps=  304 RMS= 0.88379E-04 Markov E=    -61.65645101     t=      566.3
 GROUPROTATION> Rotating group COO by    -23.25296151103908     
 GROUPROTATION> Rotating group CH2CH32 by     64.91256069503279     
 GROUPROTATION> Rotating group O2CH2CH3 by     4.384652617835436     
Qu       4078 E=      -62.4392334765 steps=  227 RMS= 0.55599E-04 Markov E=    -61.65645101     t=      566.5
 GROUPROTATION> Rotating group NH2 by    -16.11680804526820     
 GROUPROTATION> Rotating group AMIDE by     79.06084941551283     
Qu       4079 E=      -62.4392335516 steps=  258 RMS= 0.52550E-04 Markov E=    -62.43923348     t=      566.6
 GROUPROTATION> Rotating group COO by    -144.3729099013664     
 GROUPROTATION> Rotating group AMIDE by     128.0535274152563     
 GROUPROTATION> Rotating group CH2CH32 by    -29.20299487923302     
 GROUPROTATION> Rotating group O2CH2CH3 by     95.52699666675899     
Qu       4080 E=      -59.0181695977 steps=  234 RMS= 0.61700E-04 Markov E=    -62.43923355     t=      566.7
 GROUPROTATION> Rotating group COO by    -152.5073496102333     
 GROUPROTATION> Rotating group NH2 by     157.0407329319513     
Qu       4081 E=      -60.0154285765 steps=  188 RMS= 0.75880E-04 Markov E=    -59.01816960     t=      566.8
 GROUPROTATION> Rotating group COO by    -160.8012384102710     
 GROUPROTATION> Rotating group NH2 by     151.7909390857586     
 GROUPROTATION> Rotating group AMIDE by    -84.02100777159467     
 GROUPROTATION> Rotating group CH2CH31 by    -88.05786708428403     
Qu       4082 E=      -59.2004710978 steps=  301 RMS= 0.55667E-04 Markov E=    -60.01542858     t=      567.0
 GROUPROTATION> Rotating group COO by    -56.47479271437145     
 GROUPROTATION> Rotating group NH2 by     7.290446078833508     
 GROUPROTATION> Rotating group AMIDE by     144.0543681182413     
 GROUPROTATION> Rotating group CH2CH31 by     106.7627616441769     
 GROUPROTATION> Rotating group CH2CH32 by    -29.46250623056295     
 GROUPROTATION> Rotating group 2CH2CH3 by     141.2633485558360     
 GROUPROTATION> Rotating group O2CH2CH3 by     111.4216109731482     
Qu       4083 E=      -58.5776882746 steps=  278 RMS= 0.55624E-04 Markov E=    -60.01542858     t=      567.2
 GROUPROTATION> Rotating group COO by     139.0131029325715     
 GROUPROTATION> Rotating group 2CH2CH3 by    -5.206723870742301     
 GROUPROTATION> Rotating group O2CH2CH3 by     54.66432539190182     
Qu       4084 E=      -64.2312211459 steps=  259 RMS= 0.45744E-04 Markov E=    -58.57768827     t=      567.3
 GROUPROTATION> Rotating group NH2 by     171.1704292005205     
 GROUPROTATION> Rotating group CH2CH31 by     48.57562961515342     
 GROUPROTATION> Rotating group 2CH2CH3 by    -47.11709872709078     
 GROUPROTATION> Rotating group O2CH2CH3 by     128.6201914162484     
Qu       4085 E=      -61.2238430686 steps=  275 RMS= 0.80595E-04 Markov E=    -64.23122115     t=      567.5
 GROUPROTATION> Rotating group NH2 by     50.19684061815419     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.2286157508317     
Qu       4086 E=      -61.6336624640 steps=  274 RMS= 0.54726E-04 Markov E=    -64.23122115     t=      567.6
 GROUPROTATION> Rotating group NH2 by     1.822332759726519     
 GROUPROTATION> Rotating group CH2CH31 by     19.43342140696513     
Qu       4087 E=      -61.6336624406 steps=  205 RMS= 0.53263E-04 Markov E=    -61.63366246     t=      567.7
 GROUPROTATION> Rotating group CH2CH31 by     140.2729011932169     
 GROUPROTATION> Rotating group CH2CH32 by     52.94223315805845     
Qu       4088 E=      -58.3623484056 steps=  228 RMS= 0.11970E-04 Markov E=    -61.63366244     t=      567.9
 GROUPROTATION> Rotating group NH2 by    -107.0598372237103     
 GROUPROTATION> Rotating group CH2CH32 by     112.2661326576416     
Qu       4089 E=      -59.1111962498 steps=  226 RMS= 0.59302E-04 Markov E=    -61.63366244     t=      568.0
 GROUPROTATION> Rotating group NH2 by    -139.0149867777100     
 GROUPROTATION> Rotating group AMIDE by     38.43644621775690     
Qu       4090 E=      -60.5499830294 steps=  221 RMS= 0.80756E-04 Markov E=    -61.63366244     t=      568.1
 GROUPROTATION> Rotating group COO by    -115.0779960621424     
 GROUPROTATION> Rotating group AMIDE by    -168.2149767931154     
 GROUPROTATION> Rotating group 2CH2CH3 by    -165.6472811471579     
 GROUPROTATION> Rotating group O2CH2CH3 by    -1.921413803600140     
Qu       4091 E=      -55.2211807042 steps=  278 RMS= 0.39651E-04 Markov E=    -60.54998303     t=      568.3
 GROUPROTATION> Rotating group COO by    -77.04797183185862     
 GROUPROTATION> Rotating group NH2 by     72.87914459818734     
Qu       4092 E=      -61.6336624605 steps=  221 RMS= 0.87903E-04 Markov E=    -60.54998303     t=      568.4
 GROUPROTATION> Rotating group COO by     125.9565098453022     
 GROUPROTATION> Rotating group NH2 by     84.32776207179356     
 GROUPROTATION> Rotating group AMIDE by    -115.4462655735760     
 GROUPROTATION> Rotating group CH2CH31 by    -34.55552129683346     
 GROUPROTATION> Rotating group CH2CH32 by     48.01373896767505     
Qu       4093 E=      -58.0076189356 steps=  289 RMS= 0.93030E-04 Markov E=    -61.63366246     t=      568.6
 GROUPROTATION> Rotating group NH2 by     151.2090578101362     
 GROUPROTATION> Rotating group CH2CH31 by     78.96978537634388     
 GROUPROTATION> Rotating group O2CH2CH3 by    -80.64250451080697     
Qu       4094 E=      -61.2107973572 steps=  253 RMS= 0.64586E-04 Markov E=    -61.63366246     t=      568.7
 GROUPROTATION> Rotating group NH2 by    -47.51816152077446     
 GROUPROTATION> Rotating group AMIDE by     31.22312173351094     
 GROUPROTATION> Rotating group CH2CH32 by     22.90646075036772     
Qu       4095 E=      -61.2107971544 steps=  216 RMS= 0.88319E-04 Markov E=    -61.21079736     t=      568.8
 GROUPROTATION> Rotating group COO by     74.28737579784143     
 GROUPROTATION> Rotating group CH2CH31 by     45.20396415550053     
Qu       4096 E=      -61.2107973571 steps=  230 RMS= 0.63619E-04 Markov E=    -61.21079715     t=      569.0
 GROUPROTATION> Rotating group CH2CH31 by    -51.61328031245624     
 GROUPROTATION> Rotating group CH2CH32 by     178.8394084799825     
Qu       4097 E=      -61.6797603086 steps=  246 RMS= 0.98374E-04 Markov E=    -61.21079736     t=      569.1
 GROUPROTATION> Rotating group NH2 by     84.29671920623622     
 GROUPROTATION> Rotating group AMIDE by    -154.3123178283284     
 GROUPROTATION> Rotating group CH2CH32 by    -72.77686907919424     
 GROUPROTATION> Rotating group 2CH2CH3 by     178.8738732541394     
 GROUPROTATION> Rotating group O2CH2CH3 by     74.01551357872314     
Qu       4098 E=      -59.0109428392 steps=  324 RMS= 0.95893E-04 Markov E=    -61.67976031     t=      569.3
 GROUPROTATION> Rotating group CH2CH31 by    -74.99098970907876     
 GROUPROTATION> Rotating group O2CH2CH3 by     105.2866604665111     
Qu       4099 E=      -60.0865014434 steps=  281 RMS= 0.58449E-04 Markov E=    -61.67976031     t=      569.4
 GROUPROTATION> Rotating group COO by     154.2918618490671     
 GROUPROTATION> Rotating group AMIDE by    -60.01210236625998     
 GROUPROTATION> Rotating group CH2CH32 by    -52.33961006603421     
 GROUPROTATION> Rotating group O2CH2CH3 by    -153.8932836625167     
Qu       4100 E=      -58.6897705084 steps=  232 RMS= 0.61325E-04 Markov E=    -61.67976031     t=      569.6
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     152.2408115308965     
 GROUPROTATION> Rotating group NH2 by     9.344119559200443     
 GROUPROTATION> Rotating group AMIDE by     177.2210057319517     
Qu       4101 E=      -59.4020684785 steps=  205 RMS= 0.72280E-04 Markov E=    -61.67976031     t=      569.7
 GROUPROTATION> Rotating group COO by    -38.65032047681641     
 GROUPROTATION> Rotating group NH2 by     90.88105563625913     
 GROUPROTATION> Rotating group AMIDE by     133.6966659500546     
Qu       4102 E=      -60.9863342284 steps=  247 RMS= 0.45977E-04 Markov E=    -59.40206848     t=      569.9
 GROUPROTATION> Rotating group NH2 by    -90.50314239221235     
 GROUPROTATION> Rotating group CH2CH31 by     19.11999842429176     
 GROUPROTATION> Rotating group 2CH2CH3 by    -148.2120092486261     
Qu       4103 E=      -62.3814035097 steps=  243 RMS= 0.72423E-04 Markov E=    -60.98633423     t=      570.0
 GROUPROTATION> Rotating group COO by    -49.10401400707291     
 GROUPROTATION> Rotating group NH2 by     55.16166155147418     
 GROUPROTATION> Rotating group CH2CH31 by     11.86950704861775     
 GROUPROTATION> Rotating group CH2CH32 by     61.61436772817915     
Qu       4104 E=      -63.0028008777 steps=  254 RMS= 0.86677E-04 Markov E=    -62.38140351     t=      570.1
 GROUPROTATION> Rotating group AMIDE by    -40.55379845050911     
 GROUPROTATION> Rotating group CH2CH31 by     22.27980431808389     
 GROUPROTATION> Rotating group CH2CH32 by     42.83059394573377     
 GROUPROTATION> Rotating group 2CH2CH3 by    -89.52509748043245     
Qu       4105 E=      -63.0028008779 steps=  316 RMS= 0.85277E-04 Markov E=    -63.00280088     t=      570.3
 GROUPROTATION> Rotating group NH2 by     69.36769367473772     
 GROUPROTATION> Rotating group AMIDE by     145.3487603966007     
 GROUPROTATION> Rotating group 2CH2CH3 by     129.0000701396790     
Qu       4106 E=      -58.0576303662 steps=  289 RMS= 0.57017E-04 Markov E=    -63.00280088     t=      570.5
 GROUPROTATION> Rotating group COO by     7.598869790268704     
 GROUPROTATION> Rotating group NH2 by    -64.50232497734329     
 GROUPROTATION> Rotating group AMIDE by    -15.12093718841792     
 GROUPROTATION> Rotating group CH2CH32 by     134.0157873855158     
Qu       4107 E=      -60.9836710919 steps=  235 RMS= 0.47767E-04 Markov E=    -63.00280088     t=      570.6
 GROUPROTATION> Rotating group COO by     174.9310054408561     
 GROUPROTATION> Rotating group NH2 by     86.10370214523049     
 GROUPROTATION> Rotating group 2CH2CH3 by     145.7458396867425     
Qu       4108 E=      -58.3901813154 steps=  288 RMS= 0.51644E-04 Markov E=    -63.00280088     t=      570.8
 GROUPROTATION> Rotating group COO by    -131.7279121337732     
 GROUPROTATION> Rotating group NH2 by    -138.8924761252051     
 GROUPROTATION> Rotating group AMIDE by    -2.202107241389726     
 GROUPROTATION> Rotating group CH2CH31 by     156.7786148758433     
 GROUPROTATION> Rotating group CH2CH32 by     3.924090892034946     
Qu       4109 E=      -63.4083072035 steps=  240 RMS= 0.68171E-04 Markov E=    -63.00280088     t=      570.9
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.83754951760325     
Qu       4110 E=      -63.4083072053 steps=  228 RMS= 0.42385E-04 Markov E=    -63.40830720     t=      571.0
 GROUPROTATION> Rotating group COO by    -110.6565661237033     
 GROUPROTATION> Rotating group NH2 by    -107.9712276573235     
 GROUPROTATION> Rotating group 2CH2CH3 by     86.24751379105570     
Qu       4111 E=      -61.1557293295 steps=  274 RMS= 0.50436E-04 Markov E=    -63.40830721     t=      571.2
 GROUPROTATION> Rotating group COO by     49.77038492191090     
 GROUPROTATION> Rotating group NH2 by    -67.82508579004944     
 GROUPROTATION> Rotating group AMIDE by    -138.9035203856093     
Qu       4112 E=      -59.5677901748 steps=  214 RMS= 0.46341E-04 Markov E=    -63.40830721     t=      571.3
 GROUPROTATION> Rotating group COO by     11.68000892827006     
 GROUPROTATION> Rotating group NH2 by    -158.8358800115346     
 GROUPROTATION> Rotating group CH2CH31 by    -137.5685550385959     
 GROUPROTATION> Rotating group CH2CH32 by    -168.0048678806129     
Qu       4113 E=      -61.6897095566 steps=  291 RMS= 0.85077E-04 Markov E=    -63.40830721     t=      571.5
 GROUPROTATION> Rotating group COO by     74.16401467074311     
 GROUPROTATION> Rotating group NH2 by    -165.0551163268271     
 GROUPROTATION> Rotating group AMIDE by     35.36246129725080     
 GROUPROTATION> Rotating group CH2CH31 by     131.8702684995148     
 GROUPROTATION> Rotating group 2CH2CH3 by     156.1839443626625     
Qu       4114 E=      -60.6039566420 steps=  325 RMS= 0.48681E-04 Markov E=    -63.40830721     t=      571.7
 GROUPROTATION> Rotating group COO by     23.56536411305509     
 GROUPROTATION> Rotating group NH2 by    -143.9740437854340     
 GROUPROTATION> Rotating group CH2CH32 by     126.2158102874217     
Qu       4115 E=      -61.3272466565 steps=  236 RMS= 0.70140E-04 Markov E=    -63.40830721     t=      571.8
 GROUPROTATION> Rotating group COO by    -172.8742040649387     
 GROUPROTATION> Rotating group NH2 by    -156.1461635566522     
 GROUPROTATION> Rotating group CH2CH32 by     90.72961928602705     
Qu       4116 E=      -61.3272460826 steps=  246 RMS= 0.65166E-04 Markov E=    -63.40830721     t=      571.9
 GROUPROTATION> Rotating group COO by    -146.7643543500231     
 GROUPROTATION> Rotating group NH2 by    -88.79512724757987     
 GROUPROTATION> Rotating group CH2CH31 by     150.0923151430048     
 GROUPROTATION> Rotating group 2CH2CH3 by     125.7217353801096     
 GROUPROTATION> Rotating group O2CH2CH3 by     173.3059409000817     
Qu       4117 E=      -58.5776882395 steps=  241 RMS= 0.81633E-04 Markov E=    -63.40830721     t=      572.1
 GROUPROTATION> Rotating group NH2 by    -119.7615366700098     
 GROUPROTATION> Rotating group AMIDE by     107.4733550396636     
 GROUPROTATION> Rotating group CH2CH31 by     51.91771479107824     
 GROUPROTATION> Rotating group 2CH2CH3 by    -72.15428978552177     
Qu       4118 E=      -58.2848380109 steps=  296 RMS= 0.53277E-04 Markov E=    -63.40830721     t=      572.2
 GROUPROTATION> Rotating group COO by     113.3866119637033     
 GROUPROTATION> Rotating group NH2 by    -19.73556049319181     
 GROUPROTATION> Rotating group AMIDE by    -64.07569354708642     
 GROUPROTATION> Rotating group CH2CH31 by    -163.9986012243328     
 GROUPROTATION> Rotating group O2CH2CH3 by    -118.5134172660914     
Qu       4119 E=      -60.1861790528 steps=  250 RMS= 0.52793E-04 Markov E=    -63.40830721     t=      572.4
 GROUPROTATION> Rotating group CH2CH31 by     34.16823367933047     
 GROUPROTATION> Rotating group CH2CH32 by    -170.5988663662609     
 GROUPROTATION> Rotating group O2CH2CH3 by     166.8841985357197     
Qu       4120 E=      -59.0160307388 steps=  266 RMS= 0.62542E-04 Markov E=    -63.40830721     t=      572.5
 GROUPROTATION> Rotating group CH2CH31 by     133.0349087653301     
 GROUPROTATION> Rotating group 2CH2CH3 by    -120.5983971071240     
Qu       4121 E=      -59.0529259578 steps=  215 RMS= 0.77096E-04 Markov E=    -63.40830721     t=      572.6
 GROUPROTATION> Rotating group COO by     116.2013966797969     
 GROUPROTATION> Rotating group CH2CH31 by    -25.81714177788662     
 GROUPROTATION> Rotating group 2CH2CH3 by    -6.290773175996387     
Qu       4122 E=      -63.4083067637 steps=  226 RMS= 0.44059E-04 Markov E=    -63.40830721     t=      572.8
 GROUPROTATION> Rotating group COO by    -42.72745787207997     
Qu       4123 E=      -63.4083067542 steps=  225 RMS= 0.22041E-04 Markov E=    -63.40830676     t=      572.9
 GROUPROTATION> Rotating group NH2 by     168.4864149301272     
 GROUPROTATION> Rotating group AMIDE by    -164.9830620388246     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.57171185975641     
Qu       4124 E=      -59.4967706961 steps=  256 RMS= 0.44114E-04 Markov E=    -63.40830675     t=      573.0
 GROUPROTATION> Rotating group COO by     18.45236314954202     
 GROUPROTATION> Rotating group NH2 by    -35.55347857731760     
 GROUPROTATION> Rotating group CH2CH31 by     29.78071431744604     
 GROUPROTATION> Rotating group 2CH2CH3 by    -56.66770403224254     
Qu       4125 E=      -61.9716884197 steps=  260 RMS= 0.56505E-04 Markov E=    -63.40830675     t=      573.2
 GROUPROTATION> Rotating group COO by     128.5832685507579     
 GROUPROTATION> Rotating group NH2 by     28.66520221306303     
 GROUPROTATION> Rotating group AMIDE by    -69.06097347682602     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.8696414299111     
Qu       4126 E=      -61.0127087073 steps=  266 RMS= 0.31882E-04 Markov E=    -61.97168842     t=      573.3
 GROUPROTATION> Rotating group COO by     178.7460460785595     
Qu       4127 E=      -61.9716887783 steps=  163 RMS= 0.64923E-04 Markov E=    -61.97168842     t=      573.4
 GROUPROTATION> Rotating group COO by    -159.3375686639303     
 GROUPROTATION> Rotating group NH2 by     171.9261400443827     
 GROUPROTATION> Rotating group AMIDE by     108.5889394597015     
 GROUPROTATION> Rotating group CH2CH31 by     52.94199733600517     
 GROUPROTATION> Rotating group CH2CH32 by     106.6062011167639     
Qu       4128 E=      -61.9911841224 steps=  268 RMS= 0.91505E-04 Markov E=    -61.97168878     t=      573.6
 GROUPROTATION> Rotating group NH2 by    -16.94822255061026     
 GROUPROTATION> Rotating group AMIDE by     104.6712220570441     
Qu       4129 E=      -61.9911841232 steps=  265 RMS= 0.50697E-04 Markov E=    -61.99118412     t=      573.7
 GROUPROTATION> Rotating group COO by     6.858632327100764     
 GROUPROTATION> Rotating group CH2CH31 by     83.25965218214678     
Qu       4130 E=      -62.7234696427 steps=  223 RMS= 0.79130E-04 Markov E=    -61.99118412     t=      573.8
 GROUPROTATION> Rotating group AMIDE by    -35.27349459147384     
Qu       4131 E=      -62.7234699740 steps=  227 RMS= 0.88600E-04 Markov E=    -62.72346964     t=      574.0
 GROUPROTATION> Rotating group COO by    -35.33380690167375     
 GROUPROTATION> Rotating group NH2 by     35.23521342542135     
 GROUPROTATION> Rotating group AMIDE by     157.1546336296327     
 GROUPROTATION> Rotating group CH2CH32 by    -102.8945339823822     
Qu       4132 E=      -61.7474175950 steps=  213 RMS= 0.54009E-04 Markov E=    -62.72346997     t=      574.1
 GROUPROTATION> Rotating group COO by    -105.1204395947786     
 GROUPROTATION> Rotating group O2CH2CH3 by    -122.6568464547932     
Qu       4133 E=      -60.1815570237 steps=  246 RMS= 0.85958E-04 Markov E=    -62.72346997     t=      574.2
 GROUPROTATION> Rotating group COO by     98.54787314209527     
 GROUPROTATION> Rotating group NH2 by    -173.5663501048001     
 GROUPROTATION> Rotating group CH2CH31 by    -61.33507107208251     
 GROUPROTATION> Rotating group CH2CH32 by     4.863088059174916     
Qu       4134 E=      -63.1438189126 steps=  268 RMS= 0.94073E-04 Markov E=    -62.72346997     t=      574.4
 GROUPROTATION> Rotating group COO by     82.68573939639727     
 GROUPROTATION> Rotating group NH2 by    -151.5378898642457     
Qu       4135 E=      -62.0126172480 steps=  243 RMS= 0.41720E-04 Markov E=    -63.14381891     t=      574.5
Qu       4136 E=      -63.1438189126 steps=    0 RMS= 0.94073E-04 Markov E=    -63.14381891     t=      574.5
 GROUPROTATION> Rotating group COO by     21.99843136936398     
 GROUPROTATION> Rotating group NH2 by     1.829389917899480     
Qu       4137 E=      -63.1438185851 steps=  195 RMS= 0.54378E-04 Markov E=    -63.14381891     t=      574.6
 GROUPROTATION> Rotating group COO by     85.61774137923287     
 GROUPROTATION> Rotating group NH2 by     15.05387923198903     
 GROUPROTATION> Rotating group CH2CH31 by     39.91842983961218     
 GROUPROTATION> Rotating group 2CH2CH3 by    -152.0228760217094     
Qu       4138 E=      -59.0136719503 steps=  233 RMS= 0.81158E-04 Markov E=    -63.14381859     t=      574.8
 GROUPROTATION> Rotating group COO by     163.6680897183342     
 GROUPROTATION> Rotating group NH2 by     41.40363885012693     
 GROUPROTATION> Rotating group AMIDE by    -53.07787463845182     
 GROUPROTATION> Rotating group O2CH2CH3 by    -99.22626741344611     
Qu       4139 E=      -60.9134312646 steps=  242 RMS= 0.49045E-04 Markov E=    -63.14381859     t=      574.9
 GROUPROTATION> Rotating group COO by    -9.233336324932520     
 GROUPROTATION> Rotating group NH2 by     152.9058689503606     
 GROUPROTATION> Rotating group CH2CH31 by    -108.1735099983849     
 GROUPROTATION> Rotating group 2CH2CH3 by     101.8834139385013     
Qu       4140 E=      -62.1701820969 steps=  248 RMS= 0.59404E-04 Markov E=    -63.14381859     t=      575.0
 GROUPROTATION> Rotating group COO by     108.4284149931952     
 GROUPROTATION> Rotating group NH2 by     153.9481730680215     
 GROUPROTATION> Rotating group AMIDE by    -154.9288073850184     
 GROUPROTATION> Rotating group CH2CH32 by    -81.23547071677440     
 GROUPROTATION> Rotating group 2CH2CH3 by     10.14173475791980     
Qu       4141 E=      -61.7474175041 steps=  222 RMS= 0.71097E-04 Markov E=    -63.14381859     t=      575.1
 GROUPROTATION> Rotating group COO by    -169.2307161176539     
 GROUPROTATION> Rotating group NH2 by    -167.0313580208456     
 GROUPROTATION> Rotating group AMIDE by     67.85360207801048     
 GROUPROTATION> Rotating group CH2CH31 by    -158.1443476987120     
 GROUPROTATION> Rotating group CH2CH32 by    -30.17921769884264     
 GROUPROTATION> Rotating group 2CH2CH3 by    -74.86963643122580     
Qu       4142 E=      -59.9298587715 steps=  322 RMS= 0.51257E-04 Markov E=    -63.14381859     t=      575.3
 GROUPROTATION> Rotating group COO by    -69.85885561646626     
 GROUPROTATION> Rotating group AMIDE by     72.63395456690650     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.1252927594555     
Qu       4143 E=      -60.1718094911 steps=  275 RMS= 0.65618E-04 Markov E=    -63.14381859     t=      575.5
 GROUPROTATION> Rotating group AMIDE by     143.2448038477895     
 GROUPROTATION> Rotating group CH2CH32 by     47.88094191382134     
Qu       4144 E=      -60.5854699832 steps=  241 RMS= 0.67390E-04 Markov E=    -63.14381859     t=      575.6
 GROUPROTATION> Rotating group COO by     11.47774529906851     
 GROUPROTATION> Rotating group NH2 by     87.42555920144558     
 GROUPROTATION> Rotating group CH2CH31 by    -50.13433426053292     
 GROUPROTATION> Rotating group CH2CH32 by    -117.7128854578621     
Qu       4145 E=      -61.7474181060 steps=  234 RMS= 0.67681E-04 Markov E=    -60.58546998     t=      575.8
 GROUPROTATION> Rotating group COO by    -152.2534110737493     
 GROUPROTATION> Rotating group NH2 by    -33.06250969878387     
 GROUPROTATION> Rotating group AMIDE by     112.3812615367949     
Qu       4146 E=      -63.7701914778 steps=  241 RMS= 0.87761E-04 Markov E=    -61.74741811     t=      575.9
 GROUPROTATION> Rotating group COO by    -24.94832894086196     
 GROUPROTATION> Rotating group CH2CH31 by    -153.1107074340104     
 GROUPROTATION> Rotating group CH2CH32 by     91.48627976484872     
 GROUPROTATION> Rotating group 2CH2CH3 by     107.1183184384113     
 GROUPROTATION> Rotating group O2CH2CH3 by     71.54026145811473     
Qu       4147 E=      -62.1701816279 steps=  246 RMS= 0.95551E-04 Markov E=    -63.77019148     t=      576.0
 GROUPROTATION> Rotating group CH2CH31 by     152.5673252186312     
 GROUPROTATION> Rotating group O2CH2CH3 by    -14.99237302205570     
Qu       4148 E=      -63.0028008787 steps=  235 RMS= 0.30466E-04 Markov E=    -63.77019148     t=      576.2
 GROUPROTATION> Rotating group AMIDE by     15.07231249462851     
 GROUPROTATION> Rotating group CH2CH31 by    -2.849784226346002     
Qu       4149 E=      -63.0028008685 steps=  222 RMS= 0.22432E-04 Markov E=    -63.00280088     t=      576.3
 GROUPROTATION> Rotating group COO by    -73.77551558422974     
 GROUPROTATION> Rotating group CH2CH31 by    -144.7180055516154     
Qu       4150 E=      -63.7701911404 steps=  208 RMS= 0.60369E-04 Markov E=    -63.00280087     t=      576.4
Acceptance ratio for previous     50 steps=  0.4800  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -161.9573287588042     
 GROUPROTATION> Rotating group CH2CH31 by    -48.20156672003630     
 GROUPROTATION> Rotating group CH2CH32 by     76.98991818858570     
 GROUPROTATION> Rotating group 2CH2CH3 by    -139.6788184136803     
 GROUPROTATION> Rotating group O2CH2CH3 by    -57.07221207701162     
Qu       4151 E=      -60.6462245982 steps=  337 RMS= 0.90508E-04 Markov E=    -63.77019114     t=      576.6
 GROUPROTATION> Rotating group COO by     83.22823821253090     
 GROUPROTATION> Rotating group 2CH2CH3 by     137.0667760863363     
Qu       4152 E=      -61.2238425744 steps=  271 RMS= 0.63659E-04 Markov E=    -63.77019114     t=      576.7
 GROUPROTATION> Rotating group COO by     55.21806139867873     
 GROUPROTATION> Rotating group AMIDE by    -177.0161065985534     
 GROUPROTATION> Rotating group CH2CH32 by     147.3835078612323     
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.27547118491242     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.7710930876620     
Qu       4153 E=      -57.8084639482 steps=  210 RMS= 0.95466E-04 Markov E=    -61.22384257     t=      576.9
 GROUPROTATION> Rotating group NH2 by     74.26401509067698     
 GROUPROTATION> Rotating group AMIDE by    -108.3796151316764     
 GROUPROTATION> Rotating group CH2CH31 by     92.40464686132411     
 GROUPROTATION> Rotating group CH2CH32 by     133.8563544420321     
Qu       4154 E=      -57.7093054338 steps=  267 RMS= 0.73173E-04 Markov E=    -61.22384257     t=      577.0
 GROUPROTATION> Rotating group COO by    -80.41695781998632     
 GROUPROTATION> Rotating group NH2 by     169.0825130711999     
 GROUPROTATION> Rotating group AMIDE by    -58.96750888474280     
 GROUPROTATION> Rotating group CH2CH32 by    -79.63586415644630     
Qu       4155 E=      -59.7983371834 steps=  270 RMS= 0.90500E-04 Markov E=    -61.22384257     t=      577.2
 GROUPROTATION> Rotating group NH2 by    -78.36587404846584     
 GROUPROTATION> Rotating group AMIDE by    -14.77761992749742     
 GROUPROTATION> Rotating group CH2CH31 by     132.5400030352955     
 GROUPROTATION> Rotating group 2CH2CH3 by    -150.1172326669980     
Qu       4156 E=      -60.7146416387 steps=  345 RMS= 0.79582E-04 Markov E=    -61.22384257     t=      577.4
 GROUPROTATION> Rotating group NH2 by     67.80185714818616     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.86150711639219     
Qu       4157 E=      -63.0699752200 steps=  332 RMS= 0.54756E-04 Markov E=    -61.22384257     t=      577.6
 GROUPROTATION> Rotating group COO by    -152.3629368248860     
 GROUPROTATION> Rotating group AMIDE by     38.55709080050867     
 GROUPROTATION> Rotating group CH2CH31 by    -129.2410836566375     
Qu       4158 E=      -62.4392337795 steps=  218 RMS= 0.93961E-04 Markov E=    -63.06997522     t=      577.7
 GROUPROTATION> Rotating group COO by    -148.7560969110268     
 GROUPROTATION> Rotating group AMIDE by    -133.6802484548049     
 GROUPROTATION> Rotating group CH2CH31 by    -140.3299013986816     
Qu       4159 E=      -59.6668952329 steps=  255 RMS= 0.79366E-04 Markov E=    -62.43923378     t=      577.8
 GROUPROTATION> Rotating group NH2 by     111.2268672432952     
 GROUPROTATION> Rotating group 2CH2CH3 by     98.12020642018715     
 GROUPROTATION> Rotating group O2CH2CH3 by    -69.37745341030497     
Qu       4160 E=      -63.4083072053 steps=  315 RMS= 0.50312E-04 Markov E=    -62.43923378     t=      578.0
 GROUPROTATION> Rotating group COO by    -77.93978636732906     
 GROUPROTATION> Rotating group AMIDE by    -125.2418241512435     
 GROUPROTATION> Rotating group CH2CH31 by    -64.61441005416326     
Qu       4161 E=      -60.7794916334 steps=  242 RMS= 0.46427E-04 Markov E=    -63.40830721     t=      578.1
 GROUPROTATION> Rotating group NH2 by     132.3829077282328     
 GROUPROTATION> Rotating group AMIDE by     46.55598436602696     
 GROUPROTATION> Rotating group CH2CH31 by     84.49414215775515     
 GROUPROTATION> Rotating group CH2CH32 by    -48.59906992869882     
 GROUPROTATION> Rotating group O2CH2CH3 by     12.55788962756231     
Qu       4162 E=      -63.7701918473 steps=  237 RMS= 0.51910E-04 Markov E=    -63.40830721     t=      578.3
Qu       4163 E=      -63.7701918473 steps=    0 RMS= 0.51910E-04 Markov E=    -63.77019185     t=      578.3
 GROUPROTATION> Rotating group COO by    -58.45765078102890     
 GROUPROTATION> Rotating group NH2 by    -164.2718116410280     
Qu       4164 E=      -64.2312210911 steps=  236 RMS= 0.64138E-04 Markov E=    -63.77019185     t=      578.4
 GROUPROTATION> Rotating group COO by     124.6087079409701     
 GROUPROTATION> Rotating group CH2CH32 by     1.667944942670840     
Qu       4165 E=      -64.2312206929 steps=  222 RMS= 0.94011E-04 Markov E=    -64.23122109     t=      578.5
 GROUPROTATION> Rotating group COO by     109.4171789872831     
 GROUPROTATION> Rotating group NH2 by     106.4287860985711     
Qu       4166 E=      -63.7701918482 steps=  227 RMS= 0.40813E-04 Markov E=    -64.23122069     t=      578.7
 GROUPROTATION> Rotating group 2CH2CH3 by     11.00495547042708     
Qu       4167 E=      -64.2312206100 steps=  213 RMS= 0.61761E-04 Markov E=    -64.23122069     t=      578.8
 GROUPROTATION> Rotating group COO by    -28.12528767472468     
 GROUPROTATION> Rotating group NH2 by     81.29718361338124     
 GROUPROTATION> Rotating group 2CH2CH3 by     18.82777456095218     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.5155578259251     
Qu       4168 E=      -61.2238425749 steps=  240 RMS= 0.51414E-04 Markov E=    -64.23122061     t=      578.9
 GROUPROTATION> Rotating group COO by     77.62827130536061     
 GROUPROTATION> Rotating group NH2 by     40.12379944346210     
Qu       4169 E=      -64.2312197876 steps=  208 RMS= 0.83769E-04 Markov E=    -64.23122061     t=      579.0
 GROUPROTATION> Rotating group AMIDE by     117.6416458052118     
 GROUPROTATION> Rotating group 2CH2CH3 by     170.4827880832130     
Qu       4170 E=      -60.4373809386 steps=  380 RMS= 0.71568E-04 Markov E=    -64.23121979     t=      579.3
 GROUPROTATION> Rotating group NH2 by     47.67280781369453     
 GROUPROTATION> Rotating group CH2CH31 by     174.3074355091507     
 GROUPROTATION> Rotating group 2CH2CH3 by    -6.459986746988307     
 GROUPROTATION> Rotating group O2CH2CH3 by     132.4758813764536     
Qu       4171 E=      -61.7018477465 steps=  308 RMS= 0.52001E-04 Markov E=    -64.23121979     t=      579.4
 GROUPROTATION> Rotating group AMIDE by    -151.6721845313011     
 GROUPROTATION> Rotating group CH2CH31 by     92.80577284020642     
 GROUPROTATION> Rotating group 2CH2CH3 by    -33.86554526375066     
Qu       4172 E=      -60.7794911123 steps=  236 RMS= 0.23270E-04 Markov E=    -64.23121979     t=      579.6
 GROUPROTATION> Rotating group COO by    -140.1250384579886     
 GROUPROTATION> Rotating group AMIDE by     53.30663055238189     
Qu       4173 E=      -64.2312211205 steps=  235 RMS= 0.30677E-04 Markov E=    -64.23121979     t=      579.7
 GROUPROTATION> Rotating group COO by     48.03529280486625     
 GROUPROTATION> Rotating group NH2 by     29.11703795333850     
 GROUPROTATION> Rotating group AMIDE by    -72.53430036370068     
 GROUPROTATION> Rotating group CH2CH32 by     24.63292177092029     
Qu       4174 E=      -64.2312209973 steps=  260 RMS= 0.95486E-04 Markov E=    -64.23122112     t=      579.8
 GROUPROTATION> Rotating group COO by    -100.9959776634744     
 GROUPROTATION> Rotating group NH2 by     68.97562327639625     
 GROUPROTATION> Rotating group CH2CH32 by    -172.6737957373701     
Qu       4175 E=      -60.5567180518 steps=  264 RMS= 0.70592E-04 Markov E=    -64.23122100     t=      580.0
 GROUPROTATION> Rotating group COO by    -74.85333278154582     
 GROUPROTATION> Rotating group AMIDE by    -135.5649841657360     
 GROUPROTATION> Rotating group CH2CH31 by     149.3202133911594     
 GROUPROTATION> Rotating group O2CH2CH3 by     109.2757305251640     
Qu       4176 E=      -59.0709516951 steps=  246 RMS= 0.87695E-04 Markov E=    -64.23122100     t=      580.1
 GROUPROTATION> Rotating group COO by    -89.55628791512507     
 GROUPROTATION> Rotating group AMIDE by     49.54823926290203     
 GROUPROTATION> Rotating group CH2CH32 by    -108.5936523490090     
Qu       4177 E=      -61.0995695485 steps=  268 RMS= 0.31153E-04 Markov E=    -64.23122100     t=      580.3
 GROUPROTATION> Rotating group COO by     179.0817766359630     
 GROUPROTATION> Rotating group AMIDE by     98.89864687969950     
Qu       4178 E=      -64.2312206943 steps=  267 RMS= 0.67186E-04 Markov E=    -64.23122100     t=      580.4
 GROUPROTATION> Rotating group COO by    -23.74469310559839     
 GROUPROTATION> Rotating group NH2 by     166.1657960249953     
 GROUPROTATION> Rotating group 2CH2CH3 by    -77.29068852425084     
Qu       4179 E=      -63.7701915005 steps=  293 RMS= 0.56538E-04 Markov E=    -64.23122069     t=      580.6
 GROUPROTATION> Rotating group COO by     92.81923159081437     
 GROUPROTATION> Rotating group AMIDE by    -110.7275019123943     
 GROUPROTATION> Rotating group O2CH2CH3 by     68.93228840223485     
Qu       4180 E=      -61.7474180834 steps=  307 RMS= 0.55269E-04 Markov E=    -63.77019150     t=      580.8
 GROUPROTATION> Rotating group COO by    -153.1814663149756     
 GROUPROTATION> Rotating group NH2 by     66.62362659076081     
 GROUPROTATION> Rotating group CH2CH31 by    -80.12113167515314     
 GROUPROTATION> Rotating group 2CH2CH3 by     158.8588789913764     
Qu       4181 E=      -56.1694151018 steps=  259 RMS= 0.64754E-04 Markov E=    -61.74741808     t=      580.9
 GROUPROTATION> Rotating group COO by    -45.52684266337693     
 GROUPROTATION> Rotating group NH2 by     50.55318310429785     
 GROUPROTATION> Rotating group AMIDE by    -77.96477063583603     
 GROUPROTATION> Rotating group CH2CH31 by     133.9929788642077     
 GROUPROTATION> Rotating group CH2CH32 by    -176.3342662533210     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.5373222173834     
Qu       4182 E=      -58.5508023331 steps=  276 RMS= 0.92373E-04 Markov E=    -61.74741808     t=      581.1
 GROUPROTATION> Rotating group NH2 by    -65.20533155821498     
 GROUPROTATION> Rotating group CH2CH32 by     79.17761932744673     
Qu       4183 E=      -60.5854699500 steps=  218 RMS= 0.46634E-04 Markov E=    -61.74741808     t=      581.2
 GROUPROTATION> Rotating group NH2 by     4.513065126512852     
Qu       4184 E=      -61.7474177940 steps=  158 RMS= 0.99827E-04 Markov E=    -61.74741808     t=      581.3
 GROUPROTATION> Rotating group NH2 by     87.13026323937632     
 GROUPROTATION> Rotating group CH2CH31 by     113.1547438756010     
 GROUPROTATION> Rotating group CH2CH32 by    -76.13503682754565     
Qu       4185 E=      -59.0109428403 steps=  244 RMS= 0.99040E-04 Markov E=    -61.74741779     t=      581.4
 GROUPROTATION> Rotating group COO by    -92.15739898409485     
 GROUPROTATION> Rotating group NH2 by    -142.1210927347767     
 GROUPROTATION> Rotating group AMIDE by    -61.17754802274861     
 GROUPROTATION> Rotating group CH2CH31 by    -136.4269424872416     
 GROUPROTATION> Rotating group 2CH2CH3 by    -157.2605624111248     
Qu       4186 E=      -57.2068992832 steps=  357 RMS= 0.81273E-04 Markov E=    -59.01094284     t=      581.6
 GROUPROTATION> Rotating group CH2CH31 by    -175.7309316957780     
Qu       4187 E=      -56.8183970860 steps=  222 RMS= 0.30264E-04 Markov E=    -59.01094284     t=      581.8
Qu       4188 E=      -59.0109428403 steps=    0 RMS= 0.99040E-04 Markov E=    -59.01094284     t=      581.8
 GROUPROTATION> Rotating group COO by    -178.4408305207362     
 GROUPROTATION> Rotating group NH2 by     34.59042276307613     
 GROUPROTATION> Rotating group CH2CH31 by     24.50850746500974     
 GROUPROTATION> Rotating group CH2CH32 by    -47.14159761315308     
Qu       4189 E=      -59.0109421667 steps=  211 RMS= 0.65255E-04 Markov E=    -59.01094284     t=      581.9
 GROUPROTATION> Rotating group COO by     8.125909476015011     
 GROUPROTATION> Rotating group 2CH2CH3 by    -147.5782014885758     
Qu       4190 E=      -54.3622211289 steps=  243 RMS= 0.87759E-04 Markov E=    -59.01094217     t=      582.0
 GROUPROTATION> Rotating group COO by     63.38556536280846     
 GROUPROTATION> Rotating group NH2 by     89.98854728707447     
 GROUPROTATION> Rotating group AMIDE by    -138.6713866439615     
 GROUPROTATION> Rotating group CH2CH31 by    -145.2296338756928     
Qu       4191 E=      -60.8623276295 steps=  241 RMS= 0.71750E-04 Markov E=    -59.01094217     t=      582.2
 GROUPROTATION> Rotating group COO by     61.72169105796268     
 GROUPROTATION> Rotating group NH2 by     162.8452008999211     
 GROUPROTATION> Rotating group AMIDE by     88.02205807173893     
Qu       4192 E=      -60.5567180526 steps=  261 RMS= 0.32634E-04 Markov E=    -60.86232763     t=      582.3
 GROUPROTATION> Rotating group COO by    -121.3631715831002     
 GROUPROTATION> Rotating group NH2 by     51.32437773217212     
 GROUPROTATION> Rotating group CH2CH32 by     28.94129778995884     
 GROUPROTATION> Rotating group 2CH2CH3 by    -45.18355402636678     
 GROUPROTATION> Rotating group O2CH2CH3 by     160.3145387610107     
Qu       4193 E=      -59.5022195611 steps=  403 RMS= 0.98991E-04 Markov E=    -60.55671805     t=      582.6
 GROUPROTATION> Rotating group AMIDE by     35.77761541146092     
 GROUPROTATION> Rotating group CH2CH31 by     117.9280484939361     
 GROUPROTATION> Rotating group CH2CH32 by     15.45652345275943     
 GROUPROTATION> Rotating group O2CH2CH3 by    -56.38474457091216     
Qu       4194 E=      -61.6797603094 steps=  275 RMS= 0.96601E-04 Markov E=    -59.50221956     t=      582.7
 GROUPROTATION> Rotating group NH2 by     9.557092652296776     
 GROUPROTATION> Rotating group AMIDE by     5.234090166477081     
 GROUPROTATION> Rotating group CH2CH31 by     116.2132268939364     
 GROUPROTATION> Rotating group CH2CH32 by    -109.3959407984789     
 GROUPROTATION> Rotating group O2CH2CH3 by     121.6311493947247     
Qu       4195 E=      -60.1261912772 steps=  247 RMS= 0.43327E-04 Markov E=    -61.67976031     t=      582.8
 GROUPROTATION> Rotating group COO by     43.89864194870433     
 GROUPROTATION> Rotating group NH2 by     15.81103988059969     
 GROUPROTATION> Rotating group AMIDE by    -39.31049241479883     
 GROUPROTATION> Rotating group O2CH2CH3 by     2.168699273299080     
Qu       4196 E=      -61.6797600374 steps=  227 RMS= 0.97971E-04 Markov E=    -61.67976031     t=      583.0
 GROUPROTATION> Rotating group NH2 by     108.3015829928643     
 GROUPROTATION> Rotating group CH2CH31 by     119.7213960886793     
 GROUPROTATION> Rotating group O2CH2CH3 by    -155.5557724015676     
Qu       4197 E=      -59.1122334569 steps=  224 RMS= 0.58638E-04 Markov E=    -61.67976004     t=      583.1
 GROUPROTATION> Rotating group COO by     157.6690934092297     
 GROUPROTATION> Rotating group NH2 by    -116.8302061956698     
 GROUPROTATION> Rotating group AMIDE by    -110.1726651886825     
 GROUPROTATION> Rotating group CH2CH31 by    -83.11347617472921     
 GROUPROTATION> Rotating group 2CH2CH3 by    -83.24475934013367     
Qu       4198 E=      -58.5091744327 steps=  316 RMS= 0.83193E-04 Markov E=    -61.67976004     t=      583.3
 GROUPROTATION> Rotating group COO by     42.41374897931952     
 GROUPROTATION> Rotating group CH2CH31 by     135.0605491752072     
Qu       4199 E=      -62.7509765258 steps=  222 RMS= 0.92015E-04 Markov E=    -61.67976004     t=      583.4
 GROUPROTATION> Rotating group COO by     71.27745761876740     
 GROUPROTATION> Rotating group NH2 by     175.4545622232441     
 GROUPROTATION> Rotating group CH2CH32 by    -129.8091855643391     
 GROUPROTATION> Rotating group O2CH2CH3 by     120.4618790354892     
Qu       4200 E=      -60.9983596835 steps=  245 RMS= 0.56056E-04 Markov E=    -62.75097653     t=      583.5
Acceptance ratio for previous     50 steps=  0.5000  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -162.2400315639701     
 GROUPROTATION> Rotating group AMIDE by    -138.8591452570797     
 GROUPROTATION> Rotating group CH2CH32 by     53.31775359615481     
Qu       4201 E=      -60.6399723249 steps=  230 RMS= 0.42512E-04 Markov E=    -62.75097653     t=      583.7
 GROUPROTATION> Rotating group COO by     45.11822619878360     
 GROUPROTATION> Rotating group NH2 by    -174.0633774595014     
 GROUPROTATION> Rotating group CH2CH31 by    -16.47556601237043     
Qu       4202 E=      -63.2946144288 steps=  218 RMS= 0.90753E-04 Markov E=    -62.75097653     t=      583.8
 GROUPROTATION> Rotating group NH2 by    -101.4665023722505     
 GROUPROTATION> Rotating group CH2CH32 by     77.37015614891148     
Qu       4203 E=      -61.1557301313 steps=  221 RMS= 0.93406E-04 Markov E=    -63.29461443     t=      583.9
 GROUPROTATION> Rotating group NH2 by    -112.3309660609872     
 GROUPROTATION> Rotating group AMIDE by     103.7252889023593     
 GROUPROTATION> Rotating group CH2CH31 by     60.63878451436196     
 GROUPROTATION> Rotating group CH2CH32 by    -127.9103210709378     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.7999179762650     
 GROUPROTATION> Rotating group O2CH2CH3 by    -148.3049644363168     
Qu       4204 E=      -59.5808090785 steps=  377 RMS= 0.69963E-04 Markov E=    -63.29461443     t=      584.2
 GROUPROTATION> Rotating group COO by    -81.33330606256031     
 GROUPROTATION> Rotating group NH2 by     124.8753033811830     
 GROUPROTATION> Rotating group AMIDE by     43.65840312589746     
 GROUPROTATION> Rotating group CH2CH32 by    -158.5383593652621     
 GROUPROTATION> Rotating group 2CH2CH3 by     2.050845555446301     
Qu       4205 E=      -62.1701820965 steps=  244 RMS= 0.77888E-04 Markov E=    -63.29461443     t=      584.3
 GROUPROTATION> Rotating group COO by    -64.40782637302709     
Qu       4206 E=      -62.1701819199 steps=  218 RMS= 0.62479E-04 Markov E=    -62.17018210     t=      584.4
 GROUPROTATION> Rotating group NH2 by    -124.5565727047317     
 GROUPROTATION> Rotating group AMIDE by     173.1376097093568     
 GROUPROTATION> Rotating group CH2CH31 by     34.65715023344003     
 GROUPROTATION> Rotating group CH2CH32 by     82.98640075530639     
Qu       4207 E=      -60.5236314852 steps=  234 RMS= 0.41720E-04 Markov E=    -62.17018192     t=      584.6
 GROUPROTATION> Rotating group COO by    -60.19775843049116     
 GROUPROTATION> Rotating group NH2 by     6.330729868017446     
 GROUPROTATION> Rotating group CH2CH31 by    -101.2219588070362     
 GROUPROTATION> Rotating group CH2CH32 by     6.725898932938659     
Qu       4208 E=      -59.2869285227 steps=  206 RMS= 0.92498E-04 Markov E=    -60.52363149     t=      584.7
 GROUPROTATION> Rotating group COO by     65.78616654044204     
 GROUPROTATION> Rotating group NH2 by    -162.5931161381345     
 GROUPROTATION> Rotating group AMIDE by     81.92769269688203     
 GROUPROTATION> Rotating group CH2CH31 by     168.5931888015478     
 GROUPROTATION> Rotating group CH2CH32 by     7.166601480711421     
 GROUPROTATION> Rotating group O2CH2CH3 by     103.3907698236710     
Qu       4209 E=      -59.4190281190 steps=  272 RMS= 0.70988E-04 Markov E=    -60.52363149     t=      584.8
 GROUPROTATION> Rotating group COO by     19.09598513882155     
 GROUPROTATION> Rotating group AMIDE by     106.5391532150339     
Qu       4210 E=      -55.6902773941 steps=  247 RMS= 0.42108E-04 Markov E=    -59.41902812     t=      585.0
 GROUPROTATION> Rotating group COO by    -53.49073387210675     
 GROUPROTATION> Rotating group AMIDE by    -88.91106330355181     
 GROUPROTATION> Rotating group CH2CH31 by     64.16472623901090     
Qu       4211 E=      -57.6131010864 steps=  247 RMS= 0.49251E-04 Markov E=    -59.41902812     t=      585.1
 GROUPROTATION> Rotating group COO by    -36.06199546246465     
 GROUPROTATION> Rotating group NH2 by    -148.6707369868253     
 GROUPROTATION> Rotating group AMIDE by    -101.6001796949989     
Qu       4212 E=      -54.6668771624 steps=  230 RMS= 0.87178E-04 Markov E=    -59.41902812     t=      585.2
 GROUPROTATION> Rotating group COO by     46.98139871217563     
 GROUPROTATION> Rotating group NH2 by    -135.6891441137284     
 GROUPROTATION> Rotating group CH2CH32 by     63.49860533604777     
 GROUPROTATION> Rotating group O2CH2CH3 by     155.9034596755689     
Qu       4213 E=      -63.0699757669 steps=  274 RMS= 0.80232E-04 Markov E=    -59.41902812     t=      585.4
 GROUPROTATION> Rotating group AMIDE by    -147.8573912118600     
 GROUPROTATION> Rotating group CH2CH32 by    -83.15828499930322     
 GROUPROTATION> Rotating group O2CH2CH3 by     70.27646667764705     
Qu       4214 E=      -57.4055112615 steps=  322 RMS= 0.70869E-04 Markov E=    -63.06997577     t=      585.6
 GROUPROTATION> Rotating group COO by    -32.41541369041821     
 GROUPROTATION> Rotating group NH2 by    -97.34194354193824     
 GROUPROTATION> Rotating group AMIDE by    -16.67343724119916     
 GROUPROTATION> Rotating group 2CH2CH3 by     37.51201383579669     
Qu       4215 E=      -63.7701918441 steps=  229 RMS= 0.50350E-04 Markov E=    -63.06997577     t=      585.7
 GROUPROTATION> Rotating group COO by     38.37776217052867     
 GROUPROTATION> Rotating group AMIDE by    -159.5547143639945     
 GROUPROTATION> Rotating group 2CH2CH3 by    -168.5878495514982     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.6908448899723     
Qu       4216 E=      -56.5538702180 steps=  276 RMS= 0.66250E-04 Markov E=    -63.77019184     t=      585.9
 GROUPROTATION> Rotating group COO by    -73.19339819176145     
 GROUPROTATION> Rotating group NH2 by     68.55191607866681     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.89824691770752     
Qu       4217 E=      -63.0699756138 steps=  243 RMS= 0.87112E-04 Markov E=    -63.77019184     t=      586.0
 GROUPROTATION> Rotating group 2CH2CH3 by    -71.76144054817284     
Qu       4218 E=      -63.7701918469 steps=  276 RMS= 0.89003E-04 Markov E=    -63.77019184     t=      586.2
 GROUPROTATION> Rotating group COO by     24.31050013489521     
 GROUPROTATION> Rotating group NH2 by    -3.465645617573161     
 GROUPROTATION> Rotating group CH2CH32 by     115.2735103814370     
Qu       4219 E=      -62.7234703582 steps=  218 RMS= 0.15200E-04 Markov E=    -63.77019185     t=      586.3
 GROUPROTATION> Rotating group COO by    -23.02457075963035     
Qu       4220 E=      -62.7234701068 steps=  190 RMS= 0.89550E-04 Markov E=    -62.72347036     t=      586.4
 GROUPROTATION> Rotating group CH2CH31 by    -70.74664711729015     
 GROUPROTATION> Rotating group CH2CH32 by     172.0535239529501     
Qu       4221 E=      -62.3247273980 steps=  247 RMS= 0.87950E-04 Markov E=    -62.72347011     t=      586.5
 GROUPROTATION> Rotating group NH2 by    -121.6874624265792     
 GROUPROTATION> Rotating group AMIDE by     53.37075741810072     
 GROUPROTATION> Rotating group O2CH2CH3 by     90.41787606255888     
Qu       4222 E=      -60.5236313702 steps=  248 RMS= 0.80343E-04 Markov E=    -62.32472740     t=      586.7
 GROUPROTATION> Rotating group NH2 by    -10.67198331786006     
 GROUPROTATION> Rotating group CH2CH31 by     40.69606912718152     
Qu       4223 E=      -60.5236312211 steps=  220 RMS= 0.96586E-04 Markov E=    -60.52363137     t=      586.8
 GROUPROTATION> Rotating group NH2 by    -131.7136681375738     
 GROUPROTATION> Rotating group AMIDE by     171.0714453369833     
Qu       4224 E=      -62.1528780105 steps=  210 RMS= 0.69202E-04 Markov E=    -60.52363122     t=      586.9
 GROUPROTATION> Rotating group COO by     177.2059973102543     
 GROUPROTATION> Rotating group NH2 by    -103.6664993915201     
 GROUPROTATION> Rotating group CH2CH31 by    -35.30842352064956     
 GROUPROTATION> Rotating group O2CH2CH3 by     146.7563738816557     
Qu       4225 E=      -61.1448271113 steps=  229 RMS= 0.34631E-04 Markov E=    -62.15287801     t=      587.0
 GROUPROTATION> Rotating group COO by    -30.25652547171841     
 GROUPROTATION> Rotating group NH2 by     26.42353404657836     
 GROUPROTATION> Rotating group CH2CH31 by    -116.2925143060830     
 GROUPROTATION> Rotating group CH2CH32 by    -57.77981138245573     
Qu       4226 E=      -60.9863349573 steps=  244 RMS= 0.14437E-04 Markov E=    -62.15287801     t=      587.2
 GROUPROTATION> Rotating group COO by     117.6850631121491     
 GROUPROTATION> Rotating group NH2 by    -20.90185819226675     
 GROUPROTATION> Rotating group O2CH2CH3 by     85.06752486954967     
Qu       4227 E=      -62.1528773208 steps=  308 RMS= 0.57549E-04 Markov E=    -62.15287801     t=      587.3
 GROUPROTATION> Rotating group AMIDE by     30.01612480779578     
 GROUPROTATION> Rotating group CH2CH31 by    -127.2954437627727     
 GROUPROTATION> Rotating group 2CH2CH3 by    -149.7385005119347     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.96573297156450     
Qu       4228 E=      -61.6897089723 steps=  261 RMS= 0.97691E-04 Markov E=    -62.15287732     t=      587.5
 GROUPROTATION> Rotating group AMIDE by    -41.78744927645713     
 GROUPROTATION> Rotating group CH2CH31 by    -170.1661633588615     
Qu       4229 E=      -59.9026266303 steps=  241 RMS= 0.64462E-04 Markov E=    -61.68970897     t=      587.6
 GROUPROTATION> Rotating group COO by     117.2365233809296     
 GROUPROTATION> Rotating group NH2 by     153.5782927833482     
Qu       4230 E=      -60.8623281236 steps=  231 RMS= 0.88184E-04 Markov E=    -59.90262663     t=      587.7
 GROUPROTATION> Rotating group NH2 by     98.59522565986907     
 GROUPROTATION> Rotating group 2CH2CH3 by    -155.7265948550541     
Qu       4231 E=      -59.5022195642 steps=  345 RMS= 0.88808E-04 Markov E=    -60.86232812     t=      588.0
 GROUPROTATION> Rotating group COO by     74.93954327673190     
 GROUPROTATION> Rotating group NH2 by     161.8961434038613     
 GROUPROTATION> Rotating group CH2CH32 by    -53.48425442029760     
 GROUPROTATION> Rotating group 2CH2CH3 by     133.3826517542746     
 GROUPROTATION> Rotating group O2CH2CH3 by     166.9098172571951     
Qu       4232 E=      -60.1815569828 steps=  261 RMS= 0.72837E-04 Markov E=    -60.86232812     t=      588.1
 GROUPROTATION> Rotating group COO by    -107.6637880957995     
 GROUPROTATION> Rotating group 2CH2CH3 by     141.9996019228919     
Qu       4233 E=      -59.4384244567 steps=  263 RMS= 0.66753E-04 Markov E=    -60.18155698     t=      588.3
 GROUPROTATION> Rotating group COO by    -114.3428557942202     
 GROUPROTATION> Rotating group NH2 by    -125.8201875619028     
 GROUPROTATION> Rotating group 2CH2CH3 by     158.4345757621020     
Qu       4234 E=      -53.7105463140 steps=  239 RMS= 0.75229E-04 Markov E=    -59.43842446     t=      588.4
 GROUPROTATION> Rotating group NH2 by    -158.2137510368346     
 GROUPROTATION> Rotating group AMIDE by    -73.03401833848937     
 GROUPROTATION> Rotating group CH2CH31 by     177.1590698570361     
 GROUPROTATION> Rotating group O2CH2CH3 by    -23.49526329532655     
Qu       4235 E=      -57.3733565552 steps=  239 RMS= 0.55561E-04 Markov E=    -59.43842446     t=      588.5
 GROUPROTATION> Rotating group NH2 by    -134.3459227048265     
 GROUPROTATION> Rotating group AMIDE by     17.96525228509248     
 GROUPROTATION> Rotating group CH2CH31 by    -145.8970708488091     
Qu       4236 E=      -59.8403465524 steps=  235 RMS= 0.13709E-04 Markov E=    -59.43842446     t=      588.7
 GROUPROTATION> Rotating group COO by    -22.93726004491479     
 GROUPROTATION> Rotating group AMIDE by    -91.88252921083024     
 GROUPROTATION> Rotating group CH2CH31 by    -85.03468916414872     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.1762654570954     
Qu       4237 E=      -48.4068332040 steps=  252 RMS= 0.83098E-04 Markov E=    -59.84034655     t=      588.8
 GROUPROTATION> Rotating group COO by     48.73554996794823     
 GROUPROTATION> Rotating group CH2CH32 by    -169.8806926437829     
 GROUPROTATION> Rotating group O2CH2CH3 by     74.41076825568670     
Qu       4238 E=      -62.6408158138 steps=  292 RMS= 0.77360E-04 Markov E=    -59.84034655     t=      589.0
Qu       4239 E=      -62.6408158138 steps=    0 RMS= 0.77360E-04 Markov E=    -62.64081581     t=      589.0
 GROUPROTATION> Rotating group COO by     34.53348526397689     
 GROUPROTATION> Rotating group AMIDE by     173.9105412890180     
 GROUPROTATION> Rotating group CH2CH31 by     166.7450048343634     
 GROUPROTATION> Rotating group CH2CH32 by    -161.1602686337576     
 GROUPROTATION> Rotating group O2CH2CH3 by    -63.56440430245131     
Qu       4240 E=      -60.5854694000 steps=  282 RMS= 0.54897E-04 Markov E=    -62.64081581     t=      589.1
 GROUPROTATION> Rotating group COO by     33.55077669935513     
 GROUPROTATION> Rotating group NH2 by    -105.2274209094949     
 GROUPROTATION> Rotating group AMIDE by     15.80777922177099     
 GROUPROTATION> Rotating group 2CH2CH3 by    -28.68788349388030     
 GROUPROTATION> Rotating group O2CH2CH3 by     44.46803324647021     
Qu       4241 E=      -61.6564509838 steps=  234 RMS= 0.58393E-04 Markov E=    -62.64081581     t=      589.2
 GROUPROTATION> Rotating group NH2 by    -136.5146811780604     
Qu       4242 E=      -61.6564510685 steps=  233 RMS= 0.64993E-04 Markov E=    -62.64081581     t=      589.4
 GROUPROTATION> Rotating group COO by     109.6150533354341     
 GROUPROTATION> Rotating group NH2 by     113.6317773016075     
 GROUPROTATION> Rotating group CH2CH31 by    -54.11138133514768     
 GROUPROTATION> Rotating group CH2CH32 by     130.2584290535156     
 GROUPROTATION> Rotating group 2CH2CH3 by    -75.39129023399761     
Qu       4243 E=      -61.5163222425 steps=  249 RMS= 0.90214E-04 Markov E=    -62.64081581     t=      589.5
 GROUPROTATION> Rotating group COO by    -44.58673138667839     
 GROUPROTATION> Rotating group 2CH2CH3 by     89.51469732550343     
Qu       4244 E=      -63.2946140929 steps=  288 RMS= 0.72006E-04 Markov E=    -62.64081581     t=      589.7
 GROUPROTATION> Rotating group AMIDE by     83.67987280420019     
 GROUPROTATION> Rotating group O2CH2CH3 by     141.5573219476588     
Qu       4245 E=      -58.4288737185 steps=  256 RMS= 0.29367E-04 Markov E=    -63.29461409     t=      589.8
 GROUPROTATION> Rotating group COO by    -41.60775275506316     
 GROUPROTATION> Rotating group NH2 by    -93.57280557854985     
 GROUPROTATION> Rotating group CH2CH31 by    -138.3541634186863     
 GROUPROTATION> Rotating group CH2CH32 by    -50.02983119987870     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.46473417887853     
Qu       4246 E=      -61.6897089729 steps=  316 RMS= 0.78932E-04 Markov E=    -63.29461409     t=      590.0
 GROUPROTATION> Rotating group COO by     21.99977324317045     
 GROUPROTATION> Rotating group AMIDE by     131.5516917575828     
 GROUPROTATION> Rotating group CH2CH31 by    -81.62865609632135     
 GROUPROTATION> Rotating group 2CH2CH3 by   -0.4940268859986263     
 GROUPROTATION> Rotating group O2CH2CH3 by     74.51460826547685     
Qu       4247 E=      -56.0806404287 steps=  277 RMS= 0.89065E-04 Markov E=    -61.68970897     t=      590.2
 GROUPROTATION> Rotating group NH2 by    -144.1262864160547     
 GROUPROTATION> Rotating group AMIDE by    -115.9143672676920     
 GROUPROTATION> Rotating group CH2CH32 by     101.9979904800138     
 GROUPROTATION> Rotating group 2CH2CH3 by    -148.7603219271411     
Qu       4248 E=      -58.2806388190 steps=  318 RMS= 0.38087E-04 Markov E=    -61.68970897     t=      590.4
 GROUPROTATION> Rotating group COO by     148.2375734941811     
 GROUPROTATION> Rotating group AMIDE by     177.0740713408819     
 GROUPROTATION> Rotating group CH2CH32 by    -25.14690395151259     
Qu       4249 E=      -59.0109427734 steps=  211 RMS= 0.57409E-04 Markov E=    -61.68970897     t=      590.5
 GROUPROTATION> Rotating group AMIDE by    -84.28717136302200     
Qu       4250 E=      -61.6897089442 steps=  262 RMS= 0.61080E-04 Markov E=    -61.68970897     t=      590.6
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -43.97538475352320     
 GROUPROTATION> Rotating group AMIDE by    -161.9606036262362     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.78095860934148     
Qu       4251 E=      -59.0109421726 steps=  266 RMS= 0.60196E-04 Markov E=    -61.68970894     t=      590.8
 GROUPROTATION> Rotating group COO by     151.6127036923529     
 GROUPROTATION> Rotating group CH2CH31 by    -178.2841064186693     
 GROUPROTATION> Rotating group 2CH2CH3 by    -128.0233116468901     
Qu       4252 E=      -57.5076596475 steps=  281 RMS= 0.77507E-04 Markov E=    -61.68970894     t=      590.9
 GROUPROTATION> Rotating group NH2 by     135.5129681145930     
Qu       4253 E=      -62.7610909552 steps=  248 RMS= 0.98062E-04 Markov E=    -61.68970894     t=      591.1
 GROUPROTATION> Rotating group COO by    -93.83691055140439     
 GROUPROTATION> Rotating group NH2 by    -86.17878690692784     
Qu       4254 E=      -61.6897095580 steps=  276 RMS= 0.12160E-04 Markov E=    -62.76109096     t=      591.2
 GROUPROTATION> Rotating group COO by    -54.67991889476662     
 GROUPROTATION> Rotating group AMIDE by     131.5063537281754     
Qu       4255 E=      -59.0109420646 steps=  208 RMS= 0.83083E-04 Markov E=    -61.68970956     t=      591.3
 GROUPROTATION> Rotating group NH2 by     45.56109748817857     
 GROUPROTATION> Rotating group AMIDE by    -112.8716215410842     
 GROUPROTATION> Rotating group CH2CH31 by     125.2177293085556     
 GROUPROTATION> Rotating group CH2CH32 by    -145.7193067209373     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.1361604121985     
Qu       4256 E=      -58.6696418876 steps=  248 RMS= 0.99187E-04 Markov E=    -61.68970956     t=      591.5
 GROUPROTATION> Rotating group COO by    -7.221881996765366     
 GROUPROTATION> Rotating group AMIDE by     116.9647388968065     
 GROUPROTATION> Rotating group CH2CH31 by     51.37609482373347     
Qu       4257 E=      -57.7514531093 steps=  266 RMS= 0.39828E-04 Markov E=    -61.68970956     t=      591.6
 GROUPROTATION> Rotating group COO by    -101.5031550956686     
 GROUPROTATION> Rotating group NH2 by     168.3901619490283     
 GROUPROTATION> Rotating group AMIDE by     119.4106352277514     
 GROUPROTATION> Rotating group CH2CH31 by    -170.8424582843419     
 GROUPROTATION> Rotating group CH2CH32 by     30.35533728213104     
Qu       4258 E=      -58.5091744326 steps=  293 RMS= 0.73440E-04 Markov E=    -61.68970956     t=      591.8
 GROUPROTATION> Rotating group NH2 by    -141.0582596462748     
 GROUPROTATION> Rotating group AMIDE by     26.21148726615747     
 GROUPROTATION> Rotating group CH2CH31 by    -161.7818511854935     
 GROUPROTATION> Rotating group CH2CH32 by     77.32177243814128     
Qu       4259 E=      -63.7701918471 steps=  252 RMS= 0.68337E-04 Markov E=    -61.68970956     t=      591.9
 GROUPROTATION> Rotating group COO by     79.15811639239028     
 GROUPROTATION> Rotating group AMIDE by     13.73800450664345     
Qu       4260 E=      -63.7701918416 steps=  225 RMS= 0.38910E-04 Markov E=    -63.77019185     t=      592.1
 GROUPROTATION> Rotating group NH2 by    -108.9055347471545     
 GROUPROTATION> Rotating group O2CH2CH3 by     168.7105033239385     
Qu       4261 E=      -61.6336624637 steps=  233 RMS= 0.57454E-04 Markov E=    -63.77019184     t=      592.2
 GROUPROTATION> Rotating group NH2 by     43.71912286334014     
 GROUPROTATION> Rotating group 2CH2CH3 by    -27.41267763901231     
Qu       4262 E=      -63.7701918467 steps=  247 RMS= 0.68681E-04 Markov E=    -63.77019184     t=      592.3
 GROUPROTATION> Rotating group COO by     68.27731283843465     
 GROUPROTATION> Rotating group NH2 by    -154.3465263956473     
Qu       4263 E=      -64.2312211459 steps=  240 RMS= 0.59132E-04 Markov E=    -63.77019185     t=      592.5
 GROUPROTATION> Rotating group COO by     157.9454095815931     
 GROUPROTATION> Rotating group CH2CH32 by    -53.61918821497596     
 GROUPROTATION> Rotating group 2CH2CH3 by     148.5834368864879     
 GROUPROTATION> Rotating group O2CH2CH3 by    -23.88043016404975     
Qu       4264 E=      -61.7301836257 steps=  291 RMS= 0.55423E-04 Markov E=    -64.23122115     t=      592.6
 GROUPROTATION> Rotating group NH2 by     119.3382787569531     
Qu       4265 E=      -63.7701917782 steps=  223 RMS= 0.53214E-04 Markov E=    -64.23122115     t=      592.7
 GROUPROTATION> Rotating group COO by    -70.73811107712801     
 GROUPROTATION> Rotating group 2CH2CH3 by    -75.23773649913265     
Qu       4266 E=      -63.7701918479 steps=  288 RMS= 0.57991E-04 Markov E=    -63.77019178     t=      592.9
 GROUPROTATION> Rotating group COO by     75.26422978436707     
 GROUPROTATION> Rotating group AMIDE by     168.3904198377943     
 GROUPROTATION> Rotating group CH2CH32 by     69.64756332652239     
Qu       4267 E=      -60.6897927604 steps=  232 RMS= 0.76855E-04 Markov E=    -63.77019185     t=      593.0
 GROUPROTATION> Rotating group NH2 by    -110.8214501229076     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.01071232058298     
Qu       4268 E=      -64.2312211461 steps=  241 RMS= 0.36487E-04 Markov E=    -63.77019185     t=      593.2
 GROUPROTATION> Rotating group COO by    -164.8414188486348     
 GROUPROTATION> Rotating group NH2 by     170.3373055329005     
 GROUPROTATION> Rotating group AMIDE by     125.6489230347183     
Qu       4269 E=      -61.7474176868 steps=  260 RMS= 0.84725E-04 Markov E=    -64.23122115     t=      593.3
 GROUPROTATION> Rotating group COO by     110.6940761665412     
 GROUPROTATION> Rotating group NH2 by     3.989374301668533     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.9174648629280     
Qu       4270 E=      -59.0529250827 steps=  230 RMS= 0.90943E-04 Markov E=    -64.23122115     t=      593.4
 GROUPROTATION> Rotating group CH2CH31 by     61.04062520016672     
Qu       4271 E=      -64.2312211451 steps=  237 RMS= 0.98470E-04 Markov E=    -64.23122115     t=      593.6
 GROUPROTATION> Rotating group COO by     77.01574559904969     
 GROUPROTATION> Rotating group NH2 by     130.5118130891972     
 GROUPROTATION> Rotating group AMIDE by     114.7182611186419     
Qu       4272 E=      -61.7474181074 steps=  250 RMS= 0.40717E-04 Markov E=    -64.23122115     t=      593.7
 GROUPROTATION> Rotating group NH2 by     159.4318998678447     
Qu       4273 E=      -63.7701918477 steps=  224 RMS= 0.53316E-04 Markov E=    -64.23122115     t=      593.8
 GROUPROTATION> Rotating group COO by    -41.25691707502337     
 GROUPROTATION> Rotating group AMIDE by    -70.72147811674660     
 GROUPROTATION> Rotating group CH2CH31 by     134.8856900796633     
 GROUPROTATION> Rotating group CH2CH32 by    -103.4811027483007     
 GROUPROTATION> Rotating group 2CH2CH3 by     119.8811178608710     
Qu       4274 E=      -61.6797603106 steps=  303 RMS= 0.47782E-04 Markov E=    -63.77019185     t=      594.0
 GROUPROTATION> Rotating group NH2 by    -24.91485288613099     
 GROUPROTATION> Rotating group CH2CH31 by     27.40991137711660     
 GROUPROTATION> Rotating group 2CH2CH3 by    -59.15843397298670     
 GROUPROTATION> Rotating group O2CH2CH3 by    -10.37496842682035     
Qu       4275 E=      -63.7701918479 steps=  263 RMS= 0.47657E-04 Markov E=    -63.77019185     t=      594.2
Qu       4276 E=      -63.7701918479 steps=    0 RMS= 0.47657E-04 Markov E=    -63.77019185     t=      594.2
 GROUPROTATION> Rotating group NH2 by     121.1721965883036     
 GROUPROTATION> Rotating group CH2CH32 by     14.68442367114884     
Qu       4277 E=      -63.0699757670 steps=  225 RMS= 0.46074E-04 Markov E=    -63.77019185     t=      594.3
 GROUPROTATION> Rotating group AMIDE by    -39.00159124236765     
 GROUPROTATION> Rotating group O2CH2CH3 by    -16.40360638858013     
Qu       4278 E=      -63.7701918481 steps=  228 RMS= 0.32193E-04 Markov E=    -63.77019185     t=      594.4
 GROUPROTATION> Rotating group NH2 by     139.6226228918534     
 GROUPROTATION> Rotating group AMIDE by    -2.767396765664825     
 GROUPROTATION> Rotating group CH2CH32 by     116.4816495799862     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.78159300914825     
Qu       4279 E=      -62.0126172473 steps=  272 RMS= 0.72906E-04 Markov E=    -63.77019185     t=      594.6
 GROUPROTATION> Rotating group NH2 by    -80.59526279591353     
 GROUPROTATION> Rotating group AMIDE by     136.2232289130075     
Qu       4280 E=      -60.6897927619 steps=  229 RMS= 0.63350E-04 Markov E=    -62.01261725     t=      594.7
Qu       4281 E=      -62.0126172473 steps=    0 RMS= 0.72906E-04 Markov E=    -62.01261725     t=      594.7
 GROUPROTATION> Rotating group COO by     106.2239065705964     
 GROUPROTATION> Rotating group NH2 by    -42.33982652334664     
 GROUPROTATION> Rotating group AMIDE by    -47.69834389699749     
 GROUPROTATION> Rotating group CH2CH31 by    -116.8799300562907     
 GROUPROTATION> Rotating group O2CH2CH3 by    -83.04683449848231     
Qu       4282 E=      -59.8402632699 steps=  294 RMS= 0.69772E-04 Markov E=    -62.01261725     t=      594.9
 GROUPROTATION> Rotating group NH2 by    -88.20375705421266     
Qu       4283 E=      -62.7234703235 steps=  211 RMS= 0.59704E-04 Markov E=    -62.01261725     t=      595.0
 GROUPROTATION> Rotating group COO by    -157.3268750352644     
 GROUPROTATION> Rotating group NH2 by    -29.56076826966036     
 GROUPROTATION> Rotating group AMIDE by    -98.77117824408019     
 GROUPROTATION> Rotating group CH2CH32 by    -3.881623309662690     
 GROUPROTATION> Rotating group O2CH2CH3 by     90.75310118405891     
Qu       4284 E=      -61.4382448303 steps=  282 RMS= 0.79356E-04 Markov E=    -62.72347032     t=      595.1
 GROUPROTATION> Rotating group NH2 by    -82.69785460023365     
 GROUPROTATION> Rotating group AMIDE by    -136.6040853855151     
 GROUPROTATION> Rotating group CH2CH31 by    -65.99395747508238     
 GROUPROTATION> Rotating group CH2CH32 by     9.454179459916912     
 GROUPROTATION> Rotating group 2CH2CH3 by     104.9364573838494     
Qu       4285 E=      -60.0479976784 steps=  227 RMS= 0.79160E-04 Markov E=    -62.72347032     t=      595.3
 GROUPROTATION> Rotating group COO by     66.04960861831854     
 GROUPROTATION> Rotating group NH2 by     13.58198133199451     
 GROUPROTATION> Rotating group AMIDE by    -85.79336536465966     
 GROUPROTATION> Rotating group CH2CH31 by    -27.57332739376680     
 GROUPROTATION> Rotating group CH2CH32 by    -89.03506334072154     
Qu       4286 E=      -63.7701918478 steps=  266 RMS= 0.67284E-04 Markov E=    -62.72347032     t=      595.4
 GROUPROTATION> Rotating group COO by     38.02617666998683     
 GROUPROTATION> Rotating group NH2 by    -136.6149962560081     
 GROUPROTATION> Rotating group CH2CH32 by    -99.76588168560900     
 GROUPROTATION> Rotating group O2CH2CH3 by    -128.4468432084338     
Qu       4287 E=      -59.4190281451 steps=  236 RMS= 0.34068E-04 Markov E=    -63.77019185     t=      595.5
 GROUPROTATION> Rotating group COO by     94.42226997150279     
 GROUPROTATION> Rotating group CH2CH31 by     43.40517267495851     
 GROUPROTATION> Rotating group O2CH2CH3 by    -90.56083302104821     
Qu       4288 E=      -61.7935427606 steps=  259 RMS= 0.54656E-04 Markov E=    -59.41902815     t=      595.7
 GROUPROTATION> Rotating group COO by    -72.65545963584746     
 GROUPROTATION> Rotating group NH2 by    -64.85127720840340     
 GROUPROTATION> Rotating group CH2CH31 by    -76.72753272755919     
Qu       4289 E=      -58.7299272635 steps=  274 RMS= 0.73494E-04 Markov E=    -61.79354276     t=      595.8
 GROUPROTATION> Rotating group CH2CH32 by    -157.7400154327980     
 GROUPROTATION> Rotating group O2CH2CH3 by    -90.11432089319270     
Qu       4290 E=      -62.0126166371 steps=  283 RMS= 0.49895E-04 Markov E=    -58.72992726     t=      596.0
 GROUPROTATION> Rotating group COO by     96.10443375217724     
 GROUPROTATION> Rotating group NH2 by    -99.63662799455609     
 GROUPROTATION> Rotating group CH2CH31 by     84.48798680781984     
Qu       4291 E=      -60.3542067132 steps=  224 RMS= 0.91778E-04 Markov E=    -62.01261664     t=      596.1
 GROUPROTATION> Rotating group COO by    -32.89399723940681     
 GROUPROTATION> Rotating group NH2 by    -52.30714278178206     
 GROUPROTATION> Rotating group CH2CH31 by    -61.29695014831431     
Qu       4292 E=      -62.7234703552 steps=  235 RMS= 0.93898E-04 Markov E=    -60.35420671     t=      596.3
 GROUPROTATION> Rotating group COO by     173.0502260514032     
 GROUPROTATION> Rotating group NH2 by    -150.7423437602867     
 GROUPROTATION> Rotating group AMIDE by    -27.06968885346938     
 GROUPROTATION> Rotating group 2CH2CH3 by    -43.08324526124710     
Qu       4293 E=      -63.1438183120 steps=  258 RMS= 0.89073E-04 Markov E=    -62.72347036     t=      596.4
 GROUPROTATION> Rotating group COO by    -156.0030812257257     
 GROUPROTATION> Rotating group CH2CH31 by     174.3238527517465     
Qu       4294 E=      -60.9836715793 steps=  217 RMS= 0.27084E-04 Markov E=    -63.14381831     t=      596.5
 GROUPROTATION> Rotating group COO by     167.5375786398584     
 GROUPROTATION> Rotating group NH2 by    -10.21122221650099     
 GROUPROTATION> Rotating group AMIDE by     46.72803139997794     
 GROUPROTATION> Rotating group CH2CH31 by     140.0643699692811     
 GROUPROTATION> Rotating group CH2CH32 by     67.07149325178116     
 GROUPROTATION> Rotating group 2CH2CH3 by     127.8832479038958     
Qu       4295 E=      -59.8032587691 steps=  248 RMS= 0.40049E-04 Markov E=    -60.98367158     t=      596.7
 GROUPROTATION> Rotating group COO by    -87.78964098107380     
 GROUPROTATION> Rotating group NH2 by    -59.84376481123143     
 GROUPROTATION> Rotating group AMIDE by     153.1764280542418     
 GROUPROTATION> Rotating group CH2CH31 by     109.9983330677909     
 GROUPROTATION> Rotating group CH2CH32 by    -131.9364399705134     
Qu       4296 E=      -60.6642809620 steps=  271 RMS= 0.61647E-04 Markov E=    -60.98367158     t=      596.8
 GROUPROTATION> Rotating group COO by     97.29575782587943     
 GROUPROTATION> Rotating group CH2CH32 by     115.9367074315337     
Qu       4297 E=      -59.6418980871 steps=  219 RMS= 0.89893E-04 Markov E=    -60.66428096     t=      596.9
 GROUPROTATION> Rotating group COO by     111.6500548075511     
 GROUPROTATION> Rotating group CH2CH31 by     86.82356545568432     
 GROUPROTATION> Rotating group CH2CH32 by     157.5365098233517     
Qu       4298 E=      -58.5091750040 steps=  301 RMS= 0.73193E-04 Markov E=    -59.64189809     t=      597.1
 GROUPROTATION> Rotating group COO by    -83.27151722855346     
 GROUPROTATION> Rotating group AMIDE by    -61.93390254782342     
 GROUPROTATION> Rotating group CH2CH32 by     12.41549164768356     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.096012544871281     
Qu       4299 E=      -58.5091750112 steps=  256 RMS= 0.88791E-04 Markov E=    -58.50917500     t=      597.3
 GROUPROTATION> Rotating group COO by     67.14107224459575     
 GROUPROTATION> Rotating group NH2 by    -126.1128290889160     
 GROUPROTATION> Rotating group AMIDE by    -91.03954680557979     
 GROUPROTATION> Rotating group CH2CH32 by    0.8099573579706432     
Qu       4300 E=      -57.4055112606 steps=  256 RMS= 0.74048E-04 Markov E=    -58.50917501     t=      597.4
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by     142.5089219975115     
 GROUPROTATION> Rotating group CH2CH31 by    -154.9506713437555     
 GROUPROTATION> Rotating group CH2CH32 by    -47.57717029175895     
 GROUPROTATION> Rotating group O2CH2CH3 by     33.68208528782844     
Qu       4301 E=      -59.9411312813 steps=  236 RMS= 0.58065E-04 Markov E=    -57.40551126     t=      597.6
 GROUPROTATION> Rotating group COO by    -172.8737614098480     
 GROUPROTATION> Rotating group AMIDE by     70.23010556658600     
 GROUPROTATION> Rotating group CH2CH31 by    -60.83311433764005     
 GROUPROTATION> Rotating group 2CH2CH3 by     110.7234446003927     
Qu       4302 E=      -55.5474350859 steps=  333 RMS= 0.88122E-04 Markov E=    -59.94113128     t=      597.8
 GROUPROTATION> Rotating group COO by    -166.1259797882638     
 GROUPROTATION> Rotating group NH2 by    -153.6995443517282     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.5411660373502     
Qu       4303 E=      -54.5013757919 steps=  280 RMS= 0.86018E-04 Markov E=    -59.94113128     t=      597.9
 GROUPROTATION> Rotating group COO by    -28.28473048889226     
 GROUPROTATION> Rotating group NH2 by     99.77821413859114     
 GROUPROTATION> Rotating group AMIDE by     79.24301234123359     
Qu       4304 E=      -60.0542943211 steps=  260 RMS= 0.71389E-04 Markov E=    -59.94113128     t=      598.1
 GROUPROTATION> Rotating group CH2CH31 by     83.89395496391566     
Qu       4305 E=      -58.6062566733 steps=  285 RMS= 0.94140E-04 Markov E=    -60.05429432     t=      598.2
 GROUPROTATION> Rotating group COO by    -161.5690229017466     
 GROUPROTATION> Rotating group NH2 by    -108.6059746724664     
 GROUPROTATION> Rotating group CH2CH31 by     133.5507254842744     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.8659844778325     
Qu       4306 E=      -57.0976017785 steps=  329 RMS= 0.78511E-04 Markov E=    -60.05429432     t=      598.4
 GROUPROTATION> Rotating group CH2CH31 by    -77.17328900409879     
 GROUPROTATION> Rotating group CH2CH32 by    -75.88663894560591     
Qu       4307 E=      -58.5088935836 steps=  242 RMS= 0.91375E-04 Markov E=    -60.05429432     t=      598.6
 GROUPROTATION> Rotating group COO by     30.03071308007296     
 GROUPROTATION> Rotating group CH2CH31 by    -26.75610356992079     
 GROUPROTATION> Rotating group 2CH2CH3 by     125.4732807971260     
Qu       4308 E=      -57.4979486087 steps=  243 RMS= 0.67522E-04 Markov E=    -58.50889358     t=      598.7
 GROUPROTATION> Rotating group COO by    -31.06754688497843     
 GROUPROTATION> Rotating group NH2 by    -137.8087814962108     
 GROUPROTATION> Rotating group CH2CH31 by    -47.59239259512742     
 GROUPROTATION> Rotating group CH2CH32 by     101.0312457830435     
Qu       4309 E=      -59.2869288118 steps=  219 RMS= 0.69601E-04 Markov E=    -57.49794861     t=      598.8
 GROUPROTATION> Rotating group COO by     29.58174796817606     
 GROUPROTATION> Rotating group AMIDE by    -121.7485254975854     
 GROUPROTATION> Rotating group CH2CH32 by    -33.17217489230267     
 GROUPROTATION> Rotating group O2CH2CH3 by     14.49540109903038     
Qu       4310 E=      -61.9845353511 steps=  263 RMS= 0.45142E-04 Markov E=    -59.28692881     t=      599.0
 GROUPROTATION> Rotating group COO by    -169.1381391651688     
 GROUPROTATION> Rotating group NH2 by     10.25185884515884     
 GROUPROTATION> Rotating group CH2CH31 by    -65.42633107416184     
Qu       4311 E=      -59.7983371860 steps=  250 RMS= 0.57313E-04 Markov E=    -61.98453535     t=      599.1
 GROUPROTATION> Rotating group COO by    -2.571689650418190     
 GROUPROTATION> Rotating group CH2CH31 by     145.4894282802307     
 GROUPROTATION> Rotating group CH2CH32 by     3.589492928198989     
Qu       4312 E=      -63.2946147261 steps=  224 RMS= 0.19556E-04 Markov E=    -61.98453535     t=      599.2
 GROUPROTATION> Rotating group COO by     61.12180706577040     
 GROUPROTATION> Rotating group NH2 by     89.11234781526557     
 GROUPROTATION> Rotating group CH2CH31 by    -46.03151430478344     
 GROUPROTATION> Rotating group 2CH2CH3 by    -170.8557841858837     
Qu       4313 E=      -61.1002006146 steps=  257 RMS= 0.30722E-04 Markov E=    -63.29461473     t=      599.4
 GROUPROTATION> Rotating group NH2 by     60.31460523261715     
 GROUPROTATION> Rotating group AMIDE by     59.53495934349945     
Qu       4314 E=      -61.1002006136 steps=  247 RMS= 0.64082E-04 Markov E=    -61.10020061     t=      599.5
 GROUPROTATION> Rotating group COO by     46.25947832526345     
 GROUPROTATION> Rotating group AMIDE by    -77.37964663348473     
 GROUPROTATION> Rotating group CH2CH32 by     98.34496183013560     
Qu       4315 E=      -61.5163222432 steps=  260 RMS= 0.77523E-04 Markov E=    -61.10020061     t=      599.7
 GROUPROTATION> Rotating group AMIDE by    -49.73435134149254     
 GROUPROTATION> Rotating group CH2CH31 by    -82.11937198371632     
 GROUPROTATION> Rotating group CH2CH32 by     30.73809376244174     
 GROUPROTATION> Rotating group O2CH2CH3 by    -107.2005660567320     
Qu       4316 E=      -59.3386413473 steps=  232 RMS= 0.69783E-04 Markov E=    -61.51632224     t=      599.8
 GROUPROTATION> Rotating group NH2 by    -119.9788271238573     
 GROUPROTATION> Rotating group AMIDE by    -160.3439182013142     
 GROUPROTATION> Rotating group CH2CH32 by     8.047071297998265     
 GROUPROTATION> Rotating group 2CH2CH3 by     12.28376874641290     
Qu       4317 E=      -59.3922645101 steps=  225 RMS= 0.55055E-04 Markov E=    -61.51632224     t=      599.9
 GROUPROTATION> Rotating group COO by    -164.1382157148121     
 GROUPROTATION> Rotating group AMIDE by    -124.9761378336614     
 GROUPROTATION> Rotating group O2CH2CH3 by     128.4580801164515     
Qu       4318 E=      -59.2004705251 steps=  312 RMS= 0.51101E-04 Markov E=    -61.51632224     t=      600.1
 GROUPROTATION> Rotating group COO by     53.06881569771691     
 GROUPROTATION> Rotating group NH2 by    -50.24806179931451     
Qu       4319 E=      -61.5163189660 steps=  214 RMS= 0.67130E-04 Markov E=    -61.51632224     t=      600.2
 GROUPROTATION> Rotating group CH2CH31 by     8.292126725136830     
 GROUPROTATION> Rotating group CH2CH32 by     40.59477302576799     
 GROUPROTATION> Rotating group O2CH2CH3 by     100.2504397791290     
Qu       4320 E=      -61.9911844905 steps=  286 RMS= 0.55929E-04 Markov E=    -61.51631897     t=      600.4
 GROUPROTATION> Rotating group CH2CH31 by    -98.98843339184670     
 GROUPROTATION> Rotating group O2CH2CH3 by     41.51998062317488     
Qu       4321 E=      -60.6082143953 steps=  277 RMS= 0.64568E-04 Markov E=    -61.99118449     t=      600.5
 GROUPROTATION> Rotating group COO by    -125.7458843946684     
 GROUPROTATION> Rotating group AMIDE by    -162.3256148230236     
 GROUPROTATION> Rotating group CH2CH32 by    -26.09681967057481     
 GROUPROTATION> Rotating group O2CH2CH3 by     117.4840721950386     
Qu       4322 E=      -60.1738598477 steps=  260 RMS= 0.65546E-04 Markov E=    -61.99118449     t=      600.7
 GROUPROTATION> Rotating group COO by    -21.58269362246842     
 GROUPROTATION> Rotating group NH2 by     58.71988691443048     
 GROUPROTATION> Rotating group AMIDE by    -22.32102638843195     
 GROUPROTATION> Rotating group CH2CH32 by     94.52331147196044     
Qu       4323 E=      -62.3247273989 steps=  240 RMS= 0.41413E-04 Markov E=    -61.99118449     t=      600.8
 GROUPROTATION> Rotating group COO by     120.5862761875147     
 GROUPROTATION> Rotating group CH2CH32 by    -133.8623566630462     
Qu       4324 E=      -61.9911841199 steps=  235 RMS= 0.96748E-04 Markov E=    -62.32472740     t=      600.9
 GROUPROTATION> Rotating group COO by    -7.519669142613257     
 GROUPROTATION> Rotating group NH2 by    -145.3144473303392     
Qu       4325 E=      -62.3200120188 steps=  242 RMS= 0.81175E-04 Markov E=    -61.99118412     t=      601.1
 GROUPROTATION> Rotating group NH2 by    -118.4182637064783     
 GROUPROTATION> Rotating group AMIDE by    -41.81256649718442     
 GROUPROTATION> Rotating group CH2CH31 by    -48.41086529754654     
 GROUPROTATION> Rotating group 2CH2CH3 by     28.17752124140606     
Qu       4326 E=      -61.3272460824 steps=  262 RMS= 0.83830E-04 Markov E=    -62.32001202     t=      601.2
 GROUPROTATION> Rotating group NH2 by     156.6353201456910     
 GROUPROTATION> Rotating group CH2CH32 by    -14.33385404201292     
 GROUPROTATION> Rotating group O2CH2CH3 by     14.06465374004870     
Qu       4327 E=      -62.3200120194 steps=  249 RMS= 0.76914E-04 Markov E=    -61.32724608     t=      601.4
 GROUPROTATION> Rotating group COO by     27.36125340030565     
 GROUPROTATION> Rotating group NH2 by     177.6494710094750     
 GROUPROTATION> Rotating group AMIDE by    -56.27816468789638     
 GROUPROTATION> Rotating group CH2CH32 by     164.6915278503972     
Qu       4328 E=      -62.3247270502 steps=  268 RMS= 0.55948E-04 Markov E=    -62.32001202     t=      601.5
 GROUPROTATION> Rotating group COO by     93.41434566985944     
 GROUPROTATION> Rotating group O2CH2CH3 by    -59.67036349753761     
Qu       4329 E=      -61.1002006125 steps=  266 RMS= 0.89351E-04 Markov E=    -62.32472705     t=      601.7
 GROUPROTATION> Rotating group 2CH2CH3 by    -15.42624894264292     
Qu       4330 E=      -62.3247268959 steps=  209 RMS= 0.95441E-04 Markov E=    -62.32472705     t=      601.8
 GROUPROTATION> Rotating group COO by    -172.0723076649763     
 GROUPROTATION> Rotating group NH2 by     89.09347692844926     
 GROUPROTATION> Rotating group CH2CH31 by     144.5810792462945     
Qu       4331 E=      -59.9513129387 steps=  256 RMS= 0.97818E-04 Markov E=    -62.32472690     t=      601.9
 GROUPROTATION> Rotating group COO by    -57.39612637236036     
 GROUPROTATION> Rotating group NH2 by    -155.9239233936060     
 GROUPROTATION> Rotating group AMIDE by     116.8658562345794     
 GROUPROTATION> Rotating group CH2CH31 by    -116.8496840661301     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.3815226239842     
Qu       4332 E=      -55.5474350851 steps=  294 RMS= 0.96102E-04 Markov E=    -62.32472690     t=      602.1
 GROUPROTATION> Rotating group COO by     151.6336845922634     
 GROUPROTATION> Rotating group CH2CH31 by     153.5195217381987     
 GROUPROTATION> Rotating group CH2CH32 by     143.4814970604962     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.8403493441302     
 GROUPROTATION> Rotating group O2CH2CH3 by    -102.7334124019814     
Qu       4333 E=      -53.7218523718 steps=  201 RMS= 0.64286E-04 Markov E=    -62.32472690     t=      602.2
 GROUPROTATION> Rotating group COO by     14.81999640777913     
 GROUPROTATION> Rotating group NH2 by     57.66940563438699     
 GROUPROTATION> Rotating group AMIDE by    -172.2125024870694     
 GROUPROTATION> Rotating group CH2CH32 by     12.18786745864202     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.95046869697760     
Qu       4334 E=      -60.0542938224 steps=  216 RMS= 0.55308E-04 Markov E=    -62.32472690     t=      602.3
 GROUPROTATION> Rotating group COO by     63.30050125550877     
 GROUPROTATION> Rotating group NH2 by     109.0623848949890     
 GROUPROTATION> Rotating group AMIDE by     44.95600591009900     
 GROUPROTATION> Rotating group CH2CH32 by    -85.02053967326286     
 GROUPROTATION> Rotating group 2CH2CH3 by     119.7885263997122     
Qu       4335 E=      -61.5886219880 steps=  288 RMS= 0.80513E-04 Markov E=    -62.32472690     t=      602.5
 GROUPROTATION> Rotating group COO by    -142.1805593183813     
 GROUPROTATION> Rotating group O2CH2CH3 by    -169.1085787275649     
Qu       4336 E=      -58.7285780545 steps=  227 RMS= 0.32211E-04 Markov E=    -61.58862199     t=      602.6
 GROUPROTATION> Rotating group COO by     104.2613794607541     
 GROUPROTATION> Rotating group NH2 by     136.3531828347033     
 GROUPROTATION> Rotating group AMIDE by    -130.2421658863722     
 GROUPROTATION> Rotating group CH2CH31 by    -66.33101923341944     
Qu       4337 E=      -57.3767944986 steps=  232 RMS= 0.89730E-04 Markov E=    -61.58862199     t=      602.7
 GROUPROTATION> Rotating group COO by    -155.2126906090355     
 GROUPROTATION> Rotating group NH2 by    -165.5846317877060     
 GROUPROTATION> Rotating group AMIDE by    -69.73911205310900     
 GROUPROTATION> Rotating group CH2CH32 by    -115.2959918145347     
Qu       4338 E=      -61.5750240268 steps=  244 RMS= 0.90944E-04 Markov E=    -61.58862199     t=      602.9
 GROUPROTATION> Rotating group COO by    -169.6947805063243     
 GROUPROTATION> Rotating group NH2 by     15.75149396650657     
 GROUPROTATION> Rotating group AMIDE by    -179.8817987450011     
 GROUPROTATION> Rotating group O2CH2CH3 by     156.6970847612276     
Qu       4339 E=      -55.2579173702 steps=  226 RMS= 0.37998E-04 Markov E=    -61.57502403     t=      603.0
 GROUPROTATION> Rotating group COO by     75.55449046150953     
 GROUPROTATION> Rotating group NH2 by     124.7026747588528     
Qu       4340 E=      -61.1557301276 steps=  220 RMS= 0.44244E-04 Markov E=    -61.57502403     t=      603.1
 GROUPROTATION> Rotating group COO by     144.6411035323758     
 GROUPROTATION> Rotating group CH2CH31 by     107.9099734394848     
 GROUPROTATION> Rotating group 2CH2CH3 by     144.7600474424694     
Qu       4341 E=      -57.9439086963 steps=  225 RMS= 0.59729E-04 Markov E=    -61.15573013     t=      603.2
 GROUPROTATION> Rotating group AMIDE by     40.23486332140496     
Qu       4342 E=      -57.9439086931 steps=  211 RMS= 0.91946E-04 Markov E=    -57.94390870     t=      603.4
 GROUPROTATION> Rotating group COO by    -61.70178136428791     
 GROUPROTATION> Rotating group CH2CH31 by     156.9706251938918     
Qu       4343 E=      -59.5945985105 steps=  219 RMS= 0.89671E-04 Markov E=    -57.94390869     t=      603.5
 GROUPROTATION> Rotating group NH2 by     103.0482853606351     
Qu       4344 E=      -60.7146416419 steps=  214 RMS= 0.17643E-04 Markov E=    -59.59459851     t=      603.6
 GROUPROTATION> Rotating group COO by     25.12506208374244     
 GROUPROTATION> Rotating group CH2CH32 by     109.6242820801412     
 GROUPROTATION> Rotating group 2CH2CH3 by    -12.05743701614370     
Qu       4345 E=      -58.3495354340 steps=  238 RMS= 0.48319E-04 Markov E=    -60.71464164     t=      603.7
 GROUPROTATION> Rotating group COO by    -69.93102926799375     
 GROUPROTATION> Rotating group NH2 by    -145.2415576712825     
 GROUPROTATION> Rotating group AMIDE by    -173.0526945807736     
 GROUPROTATION> Rotating group CH2CH31 by    -23.10703399460567     
Qu       4346 E=      -57.1212993445 steps=  208 RMS= 0.89750E-04 Markov E=    -60.71464164     t=      603.8
 GROUPROTATION> Rotating group COO by     80.71238139269597     
 GROUPROTATION> Rotating group NH2 by     63.87253292833768     
 GROUPROTATION> Rotating group CH2CH31 by     136.6770030443443     
 GROUPROTATION> Rotating group CH2CH32 by     50.59135957983772     
Qu       4347 E=      -60.2679421696 steps=  277 RMS= 0.59510E-04 Markov E=    -60.71464164     t=      604.0
 GROUPROTATION> Rotating group CH2CH32 by    -90.57673456848229     
 GROUPROTATION> Rotating group O2CH2CH3 by    -148.4975251508912     
Qu       4348 E=      -55.0302827729 steps=  219 RMS= 0.67955E-04 Markov E=    -60.26794217     t=      604.1
 GROUPROTATION> Rotating group COO by     138.1875113939947     
 GROUPROTATION> Rotating group NH2 by     30.98664563289646     
 GROUPROTATION> Rotating group AMIDE by     120.7336259620116     
 GROUPROTATION> Rotating group CH2CH32 by    -59.92516453983154     
Qu       4349 E=      -58.4842736730 steps=  255 RMS= 0.78533E-04 Markov E=    -60.26794217     t=      604.3
 GROUPROTATION> Rotating group COO by     6.047796869270776     
 GROUPROTATION> Rotating group CH2CH31 by    -47.87563249916399     
Qu       4350 E=      -60.2679421696 steps=  239 RMS= 0.46510E-04 Markov E=    -60.26794217     t=      604.4
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     151.8868838805545     
 GROUPROTATION> Rotating group NH2 by    -126.8690474740974     
 GROUPROTATION> Rotating group CH2CH31 by     141.4028364657987     
 GROUPROTATION> Rotating group CH2CH32 by    -17.56016474341836     
Qu       4351 E=      -59.0136720353 steps=  238 RMS= 0.69334E-04 Markov E=    -60.26794217     t=      604.5
 GROUPROTATION> Rotating group COO by     170.8112066978404     
 GROUPROTATION> Rotating group CH2CH31 by    -58.00453377202033     
 GROUPROTATION> Rotating group 2CH2CH3 by    -50.86524698917005     
 GROUPROTATION> Rotating group O2CH2CH3 by    -167.7449845565876     
Qu       4352 E=      -59.7376810090 steps=  242 RMS= 0.78782E-04 Markov E=    -59.01367204     t=      604.7
 GROUPROTATION> Rotating group NH2 by    -35.32286135057475     
 GROUPROTATION> Rotating group AMIDE by    -73.63114444477226     
Qu       4353 E=      -56.1881063831 steps=  251 RMS= 0.77461E-04 Markov E=    -59.73768101     t=      604.8
 GROUPROTATION> Rotating group NH2 by    -173.1009286395191     
 GROUPROTATION> Rotating group 2CH2CH3 by     176.1266447686448     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.3766684716171     
Qu       4354 E=      -60.7456284650 steps=  356 RMS= 0.98016E-04 Markov E=    -59.73768101     t=      605.0
 GROUPROTATION> Rotating group COO by    -73.91969704999478     
 GROUPROTATION> Rotating group NH2 by     103.4793588590786     
Qu       4355 E=      -61.7474409891 steps=  224 RMS= 0.58917E-04 Markov E=    -60.74562846     t=      605.1
 GROUPROTATION> Rotating group COO by    -99.16453310270718     
 GROUPROTATION> Rotating group NH2 by    -56.18330617348605     
 GROUPROTATION> Rotating group CH2CH32 by    -44.87835873194312     
Qu       4356 E=      -61.7474415877 steps=  244 RMS= 0.55443E-04 Markov E=    -61.74744099     t=      605.3
 GROUPROTATION> Rotating group COO by     149.0945862975887     
 GROUPROTATION> Rotating group AMIDE by    -29.21730274864925     
 GROUPROTATION> Rotating group 2CH2CH3 by    -149.5161396092302     
Qu       4357 E=      -63.1438184205 steps=  308 RMS= 0.94297E-04 Markov E=    -61.74744159     t=      605.5
 GROUPROTATION> Rotating group COO by    -143.3370877422816     
 GROUPROTATION> Rotating group NH2 by    -79.55341392303639     
 GROUPROTATION> Rotating group AMIDE by    -168.1841295853424     
 GROUPROTATION> Rotating group CH2CH32 by    -28.91084141992374     
 GROUPROTATION> Rotating group 2CH2CH3 by    -50.09032037360799     
Qu       4358 E=      -59.4929542281 steps=  255 RMS= 0.99129E-04 Markov E=    -63.14381842     t=      605.6
 GROUPROTATION> Rotating group COO by    -124.4640544230101     
 GROUPROTATION> Rotating group CH2CH32 by    -38.98830120379745     
 GROUPROTATION> Rotating group 2CH2CH3 by    -89.98889448983860     
Qu       4359 E=      -63.1438188658 steps=  295 RMS= 0.96618E-04 Markov E=    -63.14381842     t=      605.8
 GROUPROTATION> Rotating group NH2 by     133.1353610916831     
 GROUPROTATION> Rotating group CH2CH31 by    -13.13137289817403     
 GROUPROTATION> Rotating group 2CH2CH3 by    -109.3145219764066     
Qu       4360 E=      -58.6633200567 steps=  250 RMS= 0.19516E-04 Markov E=    -63.14381887     t=      605.9
 GROUPROTATION> Rotating group COO by     85.08259859140868     
 GROUPROTATION> Rotating group NH2 by     67.58201577958921     
 GROUPROTATION> Rotating group AMIDE by    -91.96383840206457     
 GROUPROTATION> Rotating group CH2CH31 by     43.88199781259689     
 GROUPROTATION> Rotating group 2CH2CH3 by     27.63182208118709     
Qu       4361 E=      -60.6897927618 steps=  266 RMS= 0.56958E-04 Markov E=    -63.14381887     t=      606.1
 GROUPROTATION> Rotating group COO by    -173.3788242351813     
 GROUPROTATION> Rotating group NH2 by     33.64950219374082     
 GROUPROTATION> Rotating group AMIDE by     144.5419893659892     
 GROUPROTATION> Rotating group CH2CH32 by    -52.67234011452073     
Qu       4362 E=      -60.5854694003 steps=  244 RMS= 0.34414E-04 Markov E=    -63.14381887     t=      606.2
 GROUPROTATION> Rotating group COO by    -170.8697256590418     
 GROUPROTATION> Rotating group NH2 by     29.49834849774275     
 GROUPROTATION> Rotating group AMIDE by     59.39152655327918     
 GROUPROTATION> Rotating group CH2CH32 by    -36.72511277700572     
 GROUPROTATION> Rotating group 2CH2CH3 by     130.9233667084774     
Qu       4363 E=      -59.0958303874 steps=  261 RMS= 0.74412E-04 Markov E=    -60.58546940     t=      606.3
 GROUPROTATION> Rotating group COO by     133.0945887794461     
 GROUPROTATION> Rotating group NH2 by    -28.72055004909809     
 GROUPROTATION> Rotating group CH2CH31 by    -112.4960144293638     
 GROUPROTATION> Rotating group CH2CH32 by     20.17380303097166     
Qu       4364 E=      -59.6418987612 steps=  230 RMS= 0.87298E-04 Markov E=    -60.58546940     t=      606.5
 GROUPROTATION> Rotating group COO by     112.0622729062904     
 GROUPROTATION> Rotating group CH2CH31 by    -38.78527967398099     
 GROUPROTATION> Rotating group 2CH2CH3 by     120.4127287110788     
Qu       4365 E=      -59.0958303880 steps=  269 RMS= 0.60773E-04 Markov E=    -60.58546940     t=      606.6
 GROUPROTATION> Rotating group COO by     42.62125646020308     
 GROUPROTATION> Rotating group NH2 by     68.38237134095441     
 GROUPROTATION> Rotating group AMIDE by     84.69340388256396     
 GROUPROTATION> Rotating group CH2CH31 by     16.98325848151722     
Qu       4366 E=      -61.4382452830 steps=  284 RMS= 0.80436E-04 Markov E=    -59.09583039     t=      606.8
 GROUPROTATION> Rotating group COO by    -78.91993169149882     
 GROUPROTATION> Rotating group AMIDE by    -51.84681024096944     
Qu       4367 E=      -61.4382452844 steps=  245 RMS= 0.24955E-04 Markov E=    -61.43824528     t=      606.9
 GROUPROTATION> Rotating group COO by     148.9248114765624     
 GROUPROTATION> Rotating group NH2 by    -155.0710432036299     
Qu       4368 E=      -61.7474408278 steps=  217 RMS= 0.82973E-04 Markov E=    -61.43824528     t=      607.0
 GROUPROTATION> Rotating group NH2 by    -127.7209717197253     
 GROUPROTATION> Rotating group CH2CH32 by     52.31460346550744     
 GROUPROTATION> Rotating group 2CH2CH3 by    -105.3006062069607     
Qu       4369 E=      -62.0126166364 steps=  282 RMS= 0.75370E-04 Markov E=    -61.74744083     t=      607.2
 GROUPROTATION> Rotating group CH2CH32 by     128.0201530237178     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.68123587164081     
 GROUPROTATION> Rotating group O2CH2CH3 by     128.2863841701429     
Qu       4370 E=      -58.8174915229 steps=  298 RMS= 0.49702E-04 Markov E=    -62.01261664     t=      607.4
 GROUPROTATION> Rotating group COO by    -175.0995714614156     
 GROUPROTATION> Rotating group NH2 by    -50.90849560970769     
 GROUPROTATION> Rotating group CH2CH31 by     54.53011425217900     
 GROUPROTATION> Rotating group O2CH2CH3 by    -104.3869564186494     
Qu       4371 E=      -59.6112425809 steps=  250 RMS= 0.45332E-04 Markov E=    -62.01261664     t=      607.5
 GROUPROTATION> Rotating group COO by     117.7575086032220     
 GROUPROTATION> Rotating group NH2 by    -18.52420840640599     
 GROUPROTATION> Rotating group AMIDE by    -37.74357017899228     
 GROUPROTATION> Rotating group CH2CH32 by     3.923387182847584     
Qu       4372 E=      -62.0126172484 steps=  248 RMS= 0.70632E-04 Markov E=    -62.01261664     t=      607.7
 GROUPROTATION> Rotating group AMIDE by    -98.10997843505207     
 GROUPROTATION> Rotating group CH2CH31 by     66.48318854043508     
 GROUPROTATION> Rotating group CH2CH32 by     6.477390309341633     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.0019252416839     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.39343959491922     
Qu       4373 E=      -55.4086648842 steps=  280 RMS= 0.36168E-04 Markov E=    -62.01261725     t=      607.8
 GROUPROTATION> Rotating group COO by     172.2464935817216     
 GROUPROTATION> Rotating group NH2 by    -69.38696378453238     
 GROUPROTATION> Rotating group 2CH2CH3 by    -54.64684887059278     
Qu       4374 E=      -62.7234699422 steps=  258 RMS= 0.75995E-04 Markov E=    -62.01261725     t=      608.0
 GROUPROTATION> Rotating group NH2 by     86.26148979915696     
 GROUPROTATION> Rotating group AMIDE by    -179.5008139487087     
 GROUPROTATION> Rotating group CH2CH31 by    -71.58359047561270     
 GROUPROTATION> Rotating group CH2CH32 by    -129.5630784172514     
Qu       4375 E=      -59.5677892449 steps=  229 RMS= 0.96544E-04 Markov E=    -62.72346994     t=      608.1
 GROUPROTATION> Rotating group COO by     26.43809066153898     
 GROUPROTATION> Rotating group NH2 by    -175.2781476588203     
 GROUPROTATION> Rotating group CH2CH32 by     4.832859693017575     
Qu       4376 E=      -63.1438183636 steps=  231 RMS= 0.42560E-04 Markov E=    -62.72346994     t=      608.2
 GROUPROTATION> Rotating group COO by     161.4190621914348     
 GROUPROTATION> Rotating group AMIDE by    -32.23722345288188     
Qu       4377 E=      -63.1438188236 steps=  223 RMS= 0.66449E-04 Markov E=    -63.14381836     t=      608.3
 GROUPROTATION> Rotating group COO by     56.93960140255731     
 GROUPROTATION> Rotating group AMIDE by    -139.9939560573861     
Qu       4378 E=      -60.5854697781 steps=  206 RMS= 0.75601E-04 Markov E=    -63.14381882     t=      608.5
 GROUPROTATION> Rotating group COO by    -19.85198286222040     
 GROUPROTATION> Rotating group AMIDE by     132.9682561519824     
 GROUPROTATION> Rotating group CH2CH32 by    -171.0019795782124     
 GROUPROTATION> Rotating group 2CH2CH3 by    -76.38378865628788     
Qu       4379 E=      -61.6490006725 steps=  296 RMS= 0.98763E-04 Markov E=    -63.14381882     t=      608.6
 GROUPROTATION> Rotating group AMIDE by     79.55081862454787     
 GROUPROTATION> Rotating group CH2CH32 by    -39.76418613108709     
 GROUPROTATION> Rotating group O2CH2CH3 by     10.64471772089818     
Qu       4380 E=      -61.6490008145 steps=  263 RMS= 0.55471E-04 Markov E=    -61.64900067     t=      608.8
 GROUPROTATION> Rotating group NH2 by    -109.6479122676095     
 GROUPROTATION> Rotating group CH2CH31 by     92.27166713949541     
 GROUPROTATION> Rotating group CH2CH32 by    -62.87012149084382     
 GROUPROTATION> Rotating group 2CH2CH3 by     9.425394759091290     
Qu       4381 E=      -59.6668958329 steps=  221 RMS= 0.44058E-04 Markov E=    -61.64900081     t=      608.9
 GROUPROTATION> Rotating group NH2 by     134.8556053904114     
 GROUPROTATION> Rotating group AMIDE by     113.9132262328548     
Qu       4382 E=      -63.7701918483 steps=  248 RMS= 0.26147E-04 Markov E=    -61.64900081     t=      609.0
 GROUPROTATION> Rotating group COO by     128.9037779507817     
 GROUPROTATION> Rotating group AMIDE by     65.24004201969107     
Qu       4383 E=      -63.7701914410 steps=  250 RMS= 0.66137E-04 Markov E=    -63.77019185     t=      609.2
 GROUPROTATION> Rotating group COO by    -81.85676314833991     
 GROUPROTATION> Rotating group NH2 by    -124.5272582492601     
 GROUPROTATION> Rotating group AMIDE by    -70.17521130229760     
 GROUPROTATION> Rotating group 2CH2CH3 by     123.7278224441685     
Qu       4384 E=      -61.7301836149 steps=  270 RMS= 0.90383E-04 Markov E=    -63.77019144     t=      609.3
 GROUPROTATION> Rotating group COO by    -79.74793553288009     
 GROUPROTATION> Rotating group NH2 by     105.2082294652728     
 GROUPROTATION> Rotating group CH2CH32 by     57.42662597905026     
Qu       4385 E=      -63.0699752200 steps=  256 RMS= 0.47299E-04 Markov E=    -63.77019144     t=      609.5
 GROUPROTATION> Rotating group COO by     64.57297152028886     
 GROUPROTATION> Rotating group CH2CH31 by    -1.514174102830559     
Qu       4386 E=      -63.0699751387 steps=  213 RMS= 0.48397E-04 Markov E=    -63.06997522     t=      609.6
 GROUPROTATION> Rotating group COO by     68.81167865428760     
 GROUPROTATION> Rotating group AMIDE by     52.53224156661553     
 GROUPROTATION> Rotating group CH2CH31 by    -75.52370107449669     
 GROUPROTATION> Rotating group CH2CH32 by    -175.9888186539049     
Qu       4387 E=      -61.6564510697 steps=  247 RMS= 0.45262E-04 Markov E=    -63.06997514     t=      609.7
 GROUPROTATION> Rotating group COO by    -67.55744880351736     
 GROUPROTATION> Rotating group AMIDE by    -148.2022492034566     
 GROUPROTATION> Rotating group CH2CH32 by     165.6306178286271     
 GROUPROTATION> Rotating group 2CH2CH3 by     135.4283134007167     
Qu       4388 E=      -56.1694151017 steps=  254 RMS= 0.58716E-04 Markov E=    -61.65645107     t=      609.9
 GROUPROTATION> Rotating group COO by    -157.5165787335767     
 GROUPROTATION> Rotating group NH2 by    -122.5203477978613     
 GROUPROTATION> Rotating group O2CH2CH3 by     136.2354237024038     
Qu       4389 E=      -62.7509765253 steps=  325 RMS= 0.88173E-04 Markov E=    -61.65645107     t=      610.1
Qu       4390 E=      -62.7509765253 steps=    0 RMS= 0.88173E-04 Markov E=    -62.75097653     t=      610.1
 GROUPROTATION> Rotating group COO by     54.57031871005753     
 GROUPROTATION> Rotating group NH2 by     125.3570521938318     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.1613085756083     
Qu       4391 E=      -61.6564516221 steps=  264 RMS= 0.58752E-04 Markov E=    -62.75097653     t=      610.2
 GROUPROTATION> Rotating group COO by     9.046867999006301     
 GROUPROTATION> Rotating group NH2 by    -163.2217250634489     
 GROUPROTATION> Rotating group AMIDE by     116.4104233668477     
 GROUPROTATION> Rotating group 2CH2CH3 by     15.48217850024233     
 GROUPROTATION> Rotating group O2CH2CH3 by     76.56276974950967     
Qu       4392 E=      -60.5236314848 steps=  334 RMS= 0.73056E-04 Markov E=    -62.75097653     t=      610.4
 GROUPROTATION> Rotating group COO by    -29.15546171834087     
 GROUPROTATION> Rotating group NH2 by     37.26722857411254     
 GROUPROTATION> Rotating group O2CH2CH3 by    -119.6126614755222     
Qu       4393 E=      -59.9411312859 steps=  241 RMS= 0.82449E-04 Markov E=    -60.52363148     t=      610.5
 GROUPROTATION> Rotating group CH2CH32 by     62.42362452299259     
Qu       4394 E=      -60.0154294590 steps=  230 RMS= 0.65756E-04 Markov E=    -60.52363148     t=      610.7
 GROUPROTATION> Rotating group COO by     129.8401529533679     
 GROUPROTATION> Rotating group CH2CH32 by    -23.06335523573006     
Qu       4395 E=      -60.5236307878 steps=  227 RMS= 0.39547E-04 Markov E=    -60.52363148     t=      610.8
 GROUPROTATION> Rotating group CH2CH32 by    -13.86467633750202     
Qu       4396 E=      -60.5236303220 steps=  203 RMS= 0.92150E-04 Markov E=    -60.52363079     t=      610.9
 GROUPROTATION> Rotating group COO by     55.24082122370489     
 GROUPROTATION> Rotating group NH2 by    -87.95263587143585     
 GROUPROTATION> Rotating group CH2CH32 by     16.87320551656607     
 GROUPROTATION> Rotating group O2CH2CH3 by    -34.25330469565528     
Qu       4397 E=      -59.4759861004 steps=  246 RMS= 0.93422E-04 Markov E=    -60.52363032     t=      611.1
 GROUPROTATION> Rotating group COO by    -166.7128578961017     
 GROUPROTATION> Rotating group AMIDE by    -91.89774868332681     
 GROUPROTATION> Rotating group CH2CH31 by    -96.32121382164814     
 GROUPROTATION> Rotating group CH2CH32 by    -71.76093218199432     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.02329924099787     
Qu       4398 E=      -57.3767943330 steps=  288 RMS= 0.98525E-04 Markov E=    -60.52363032     t=      611.2
 GROUPROTATION> Rotating group NH2 by    -149.1703396895880     
 GROUPROTATION> Rotating group CH2CH32 by    -105.4740251292400     
 GROUPROTATION> Rotating group 2CH2CH3 by     106.6773845108249     
Qu       4399 E=      -57.1213004276 steps=  232 RMS= 0.33916E-04 Markov E=    -57.37679433     t=      611.3
 GROUPROTATION> Rotating group CH2CH31 by    -120.7800156672965     
 GROUPROTATION> Rotating group 2CH2CH3 by    -175.2437640671768     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.4480149087138     
Qu       4400 E=      -59.0958303880 steps=  409 RMS= 0.62046E-04 Markov E=    -57.37679433     t=      611.6
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group CH2CH31 by    -63.23849517563264     
 GROUPROTATION> Rotating group O2CH2CH3 by    -5.071741554876333     
Qu       4401 E=      -60.0479977981 steps=  240 RMS= 0.40350E-04 Markov E=    -59.09583039     t=      611.8
 GROUPROTATION> Rotating group COO by    -42.26138540548501     
 GROUPROTATION> Rotating group NH2 by     178.9825090221266     
Qu       4402 E=      -60.1738603811 steps=  209 RMS= 0.32822E-04 Markov E=    -60.04799780     t=      611.9
 GROUPROTATION> Rotating group COO by    -18.34907623399926     
 GROUPROTATION> Rotating group CH2CH31 by    -111.0759267002036     
 GROUPROTATION> Rotating group CH2CH32 by    -33.96076773179519     
 GROUPROTATION> Rotating group O2CH2CH3 by    -170.8690422250713     
Qu       4403 E=      -56.2281764492 steps=  268 RMS= 0.76025E-04 Markov E=    -60.17386038     t=      612.0
 GROUPROTATION> Rotating group COO by     117.0479508613013     
 GROUPROTATION> Rotating group AMIDE by    -13.89998213898719     
 GROUPROTATION> Rotating group CH2CH32 by     174.3533789472113     
Qu       4404 E=      -60.6399722156 steps=  231 RMS= 0.54846E-04 Markov E=    -60.17386038     t=      612.2
 GROUPROTATION> Rotating group COO by    -51.94021674563384     
 GROUPROTATION> Rotating group NH2 by     127.4961245241825     
Qu       4405 E=      -59.4759860343 steps=  212 RMS= 0.43465E-04 Markov E=    -60.63997222     t=      612.3
Qu       4406 E=      -59.4759860343 steps=    0 RMS= 0.43465E-04 Markov E=    -59.47598603     t=      612.3
 GROUPROTATION> Rotating group COO by    -11.53668013220267     
 GROUPROTATION> Rotating group NH2 by    -140.2108609853280     
 GROUPROTATION> Rotating group CH2CH31 by     156.4498162956625     
 GROUPROTATION> Rotating group CH2CH32 by     125.7947790518818     
 GROUPROTATION> Rotating group O2CH2CH3 by    -168.7658851032257     
Qu       4407 E=      -55.2870435681 steps=  244 RMS= 0.87736E-04 Markov E=    -59.47598603     t=      612.4
 GROUPROTATION> Rotating group COO by    -44.60774402220231     
 GROUPROTATION> Rotating group NH2 by    -109.8777511156320     
 GROUPROTATION> Rotating group AMIDE by     92.72974955147471     
 GROUPROTATION> Rotating group CH2CH32 by     153.8300163401310     
 GROUPROTATION> Rotating group 2CH2CH3 by    -7.335655242287520     
 GROUPROTATION> Rotating group O2CH2CH3 by     78.60809465061601     
Qu       4408 E=      -60.8636436299 steps=  281 RMS= 0.68196E-04 Markov E=    -59.47598603     t=      612.6
 GROUPROTATION> Rotating group COO by    -175.9081839536540     
 GROUPROTATION> Rotating group NH2 by     152.9236909569817     
Qu       4409 E=      -60.2046871560 steps=  205 RMS= 0.43904E-04 Markov E=    -60.86364363     t=      612.7
 GROUPROTATION> Rotating group COO by     48.45342634270050     
 GROUPROTATION> Rotating group NH2 by    -125.4155650281409     
 GROUPROTATION> Rotating group O2CH2CH3 by    -42.68519773752901     
Qu       4410 E=      -62.3405983430 steps=  240 RMS= 0.59590E-04 Markov E=    -60.86364363     t=      612.8
 GROUPROTATION> Rotating group COO by     81.55780882116565     
 GROUPROTATION> Rotating group NH2 by     154.3595421597582     
 GROUPROTATION> Rotating group AMIDE by     128.0571382943055     
 GROUPROTATION> Rotating group CH2CH31 by     23.44859194372286     
 GROUPROTATION> Rotating group CH2CH32 by     73.68740183731198     
Qu       4411 E=      -60.1738598480 steps=  286 RMS= 0.47963E-04 Markov E=    -62.34059834     t=      613.0
 GROUPROTATION> Rotating group NH2 by    -55.07369968185466     
Qu       4412 E=      -62.3405983416 steps=  215 RMS= 0.97391E-04 Markov E=    -62.34059834     t=      613.1
 GROUPROTATION> Rotating group COO by    -74.77402024293262     
 GROUPROTATION> Rotating group NH2 by     88.72794221892134     
 GROUPROTATION> Rotating group CH2CH31 by     84.22410695628096     
Qu       4413 E=      -61.2238424732 steps=  231 RMS= 0.54539E-04 Markov E=    -62.34059834     t=      613.2
 GROUPROTATION> Rotating group COO by     142.5140317406357     
 GROUPROTATION> Rotating group 2CH2CH3 by     26.51241710506111     
Qu       4414 E=      -61.2238430699 steps=  227 RMS= 0.20781E-04 Markov E=    -61.22384247     t=      613.4
 GROUPROTATION> Rotating group COO by    -89.79169123812113     
 GROUPROTATION> Rotating group NH2 by     171.5367447800486     
 GROUPROTATION> Rotating group CH2CH31 by    -28.83878161408477     
 GROUPROTATION> Rotating group CH2CH32 by     131.6579082917686     
Qu       4415 E=      -60.7456284663 steps=  249 RMS= 0.31880E-04 Markov E=    -61.22384307     t=      613.5
 GROUPROTATION> Rotating group COO by     45.33344121432146     
 GROUPROTATION> Rotating group NH2 by    -150.9768491158026     
 GROUPROTATION> Rotating group CH2CH32 by     1.601173206775899     
Qu       4416 E=      -61.4382448029 steps=  217 RMS= 0.32098E-04 Markov E=    -60.74562847     t=      613.6
 GROUPROTATION> Rotating group COO by    -149.2557000081787     
 GROUPROTATION> Rotating group NH2 by    -9.955539677340646     
 GROUPROTATION> Rotating group AMIDE by    -16.37591991158859     
 GROUPROTATION> Rotating group CH2CH31 by    -88.90322200418936     
Qu       4417 E=      -62.1701820974 steps=  229 RMS= 0.40869E-04 Markov E=    -61.43824480     t=      613.8
 GROUPROTATION> Rotating group COO by     179.2841175032690     
 GROUPROTATION> Rotating group NH2 by     89.04489202106274     
 GROUPROTATION> Rotating group AMIDE by    -61.57732944627415     
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.64622714884719     
Qu       4418 E=      -61.5886219869 steps=  299 RMS= 0.82366E-04 Markov E=    -62.17018210     t=      613.9
 GROUPROTATION> Rotating group NH2 by    -132.7182098849095     
 GROUPROTATION> Rotating group CH2CH31 by    -170.1744562371134     
 GROUPROTATION> Rotating group 2CH2CH3 by     136.7170981230209     
Qu       4419 E=      -59.0136720339 steps=  244 RMS= 0.84586E-04 Markov E=    -62.17018210     t=      614.1
 GROUPROTATION> Rotating group COO by    -43.73487593027737     
 GROUPROTATION> Rotating group NH2 by    -90.22106725461677     
 GROUPROTATION> Rotating group AMIDE by     154.4971216303885     
 GROUPROTATION> Rotating group CH2CH32 by    -32.40207051898877     
 GROUPROTATION> Rotating group O2CH2CH3 by     174.4173203950561     
Qu       4420 E=      -57.6964146084 steps=  279 RMS= 0.61382E-04 Markov E=    -62.17018210     t=      614.2
 GROUPROTATION> Rotating group NH2 by     138.4382185976957     
 GROUPROTATION> Rotating group CH2CH32 by     122.9479369150188     
 GROUPROTATION> Rotating group 2CH2CH3 by     57.33081171252083     
 GROUPROTATION> Rotating group O2CH2CH3 by    -67.09508086622473     
Qu       4421 E=      -62.1528780667 steps=  280 RMS= 0.59488E-04 Markov E=    -62.17018210     t=      614.4
 GROUPROTATION> Rotating group COO by    -54.56191156589797     
 GROUPROTATION> Rotating group NH2 by    -154.1195897593342     
 GROUPROTATION> Rotating group CH2CH31 by     2.847783027142352     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.3704927915229     
Qu       4422 E=      -62.3247273968 steps=  267 RMS= 0.73609E-04 Markov E=    -62.15287807     t=      614.5
 GROUPROTATION> Rotating group COO by    -149.4425504462713     
 GROUPROTATION> Rotating group NH2 by     131.3405901904656     
 GROUPROTATION> Rotating group CH2CH31 by     87.67785681156067     
 GROUPROTATION> Rotating group CH2CH32 by    -142.9151710796643     
Qu       4423 E=      -62.0126166362 steps=  244 RMS= 0.73028E-04 Markov E=    -62.32472740     t=      614.7
 GROUPROTATION> Rotating group COO by     31.32182215751279     
 GROUPROTATION> Rotating group NH2 by    -64.15871839164267     
 GROUPROTATION> Rotating group CH2CH32 by    -53.48620654123400     
 GROUPROTATION> Rotating group O2CH2CH3 by     33.77945242510873     
Qu       4424 E=      -62.7234699753 steps=  235 RMS= 0.59903E-04 Markov E=    -62.01261664     t=      614.8
 GROUPROTATION> Rotating group NH2 by    -48.51475895617934     
 GROUPROTATION> Rotating group CH2CH32 by    -91.49605148613476     
Qu       4425 E=      -63.7701913484 steps=  214 RMS= 0.87468E-04 Markov E=    -62.72346998     t=      614.9
 GROUPROTATION> Rotating group COO by    -155.4492148143648     
 GROUPROTATION> Rotating group NH2 by    -24.30368246061664     
 GROUPROTATION> Rotating group CH2CH31 by     85.95509350740018     
Qu       4426 E=      -63.0028011972 steps=  227 RMS= 0.51900E-04 Markov E=    -63.77019135     t=      615.0
 GROUPROTATION> Rotating group CH2CH31 by     31.25383545057946     
 GROUPROTATION> Rotating group CH2CH32 by    -157.5801176878706     
 GROUPROTATION> Rotating group 2CH2CH3 by    -67.42795441805427     
Qu       4427 E=      -62.3814038722 steps=  280 RMS= 0.59291E-04 Markov E=    -63.00280120     t=      615.2
 GROUPROTATION> Rotating group COO by     29.72096740852359     
 GROUPROTATION> Rotating group AMIDE by     99.07905839704394     
Qu       4428 E=      -63.0028011720 steps=  254 RMS= 0.99907E-04 Markov E=    -63.00280120     t=      615.3
 GROUPROTATION> Rotating group COO by    -7.260120569570566     
 GROUPROTATION> Rotating group NH2 by    -177.9261830104330     
 GROUPROTATION> Rotating group CH2CH32 by     53.70417491690147     
 GROUPROTATION> Rotating group 2CH2CH3 by    -138.3462818402584     
Qu       4429 E=      -57.7367075430 steps=  238 RMS= 0.92848E-04 Markov E=    -63.00280117     t=      615.5
 GROUPROTATION> Rotating group COO by    0.5540033308147763     
 GROUPROTATION> Rotating group NH2 by     171.1155789209056     
 GROUPROTATION> Rotating group AMIDE by     92.40047953504964     
 GROUPROTATION> Rotating group 2CH2CH3 by    -30.68817476318696     
 GROUPROTATION> Rotating group O2CH2CH3 by     64.77715995339675     
Qu       4430 E=      -59.6668958350 steps=  303 RMS= 0.83771E-04 Markov E=    -63.00280117     t=      615.7
Qu       4431 E=      -63.0028011720 steps=    0 RMS= 0.99907E-04 Markov E=    -63.00280117     t=      615.7
 GROUPROTATION> Rotating group COO by     165.3001442714376     
 GROUPROTATION> Rotating group NH2 by    -55.24618626578285     
 GROUPROTATION> Rotating group CH2CH32 by     145.6738566260388     
 GROUPROTATION> Rotating group 2CH2CH3 by     91.74799128895189     
 GROUPROTATION> Rotating group O2CH2CH3 by     176.0517013704948     
Qu       4432 E=      -59.2834356224 steps=  256 RMS= 0.41450E-04 Markov E=    -63.00280117     t=      615.8
 GROUPROTATION> Rotating group CH2CH31 by    -134.0311906711332     
Qu       4433 E=      -63.7701918397 steps=  211 RMS= 0.54637E-04 Markov E=    -63.00280117     t=      615.9
 GROUPROTATION> Rotating group COO by    -94.32163765215326     
 GROUPROTATION> Rotating group NH2 by    -163.6270881878874     
 GROUPROTATION> Rotating group AMIDE by    -173.7741518098344     
 GROUPROTATION> Rotating group CH2CH31 by    -39.41834233118104     
Qu       4434 E=      -61.6490002671 steps=  227 RMS= 0.46876E-04 Markov E=    -63.77019184     t=      616.0
 GROUPROTATION> Rotating group COO by    -94.67255146622551     
 GROUPROTATION> Rotating group NH2 by    -34.84402387932425     
Qu       4435 E=      -61.6490007931 steps=  234 RMS= 0.51271E-04 Markov E=    -61.64900027     t=      616.2
 GROUPROTATION> Rotating group COO by    -49.28481708851545     
 GROUPROTATION> Rotating group NH2 by     153.7600884662160     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.84709479575861     
Qu       4436 E=      -61.7474179464 steps=  258 RMS= 0.98610E-04 Markov E=    -61.64900079     t=      616.3
 GROUPROTATION> Rotating group COO by    -25.08743112837980     
 GROUPROTATION> Rotating group NH2 by    -105.5271547937698     
Qu       4437 E=      -61.6490007752 steps=  211 RMS= 0.91290E-04 Markov E=    -61.74741795     t=      616.4
 GROUPROTATION> Rotating group AMIDE by    -117.0244746580921     
 GROUPROTATION> Rotating group CH2CH31 by     63.72292398041660     
Qu       4438 E=      -64.2312211462 steps=  258 RMS= 0.55792E-04 Markov E=    -61.64900078     t=      616.6
 GROUPROTATION> Rotating group COO by     50.47246415256490     
 GROUPROTATION> Rotating group CH2CH31 by     149.3634042494079     
Qu       4439 E=      -63.4089888261 steps=  229 RMS= 0.43718E-04 Markov E=    -64.23122115     t=      616.7
 GROUPROTATION> Rotating group COO by     80.57891108071705     
 GROUPROTATION> Rotating group NH2 by    -97.78554575146538     
 GROUPROTATION> Rotating group O2CH2CH3 by    -79.30734807060766     
Qu       4440 E=      -63.0699757662 steps=  306 RMS= 0.83028E-04 Markov E=    -64.23122115     t=      616.9
 GROUPROTATION> Rotating group NH2 by    -47.28655747616430     
 GROUPROTATION> Rotating group CH2CH32 by     58.47635099577236     
 GROUPROTATION> Rotating group 2CH2CH3 by     98.44504135545515     
 GROUPROTATION> Rotating group O2CH2CH3 by     150.8709007720493     
Qu       4441 E=      -60.9134322101 steps=  275 RMS= 0.90340E-04 Markov E=    -64.23122115     t=      617.0
 GROUPROTATION> Rotating group COO by     138.8956269591902     
 GROUPROTATION> Rotating group NH2 by     36.76993160665189     
 GROUPROTATION> Rotating group AMIDE by    -151.5345516506267     
 GROUPROTATION> Rotating group CH2CH32 by    -50.85986382350498     
 GROUPROTATION> Rotating group 2CH2CH3 by    -90.42747030574043     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.3260198846461     
Qu       4442 E=      -50.6152594863 steps=  212 RMS= 0.61614E-04 Markov E=    -64.23122115     t=      617.2
 GROUPROTATION> Rotating group NH2 by     112.1503315886078     
 GROUPROTATION> Rotating group CH2CH32 by     61.26729728864659     
 GROUPROTATION> Rotating group 2CH2CH3 by    -14.65339471881586     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.7057981621076     
Qu       4443 E=      -59.9422829895 steps=  229 RMS= 0.60980E-04 Markov E=    -64.23122115     t=      617.3
 GROUPROTATION> Rotating group COO by    -167.2945003836986     
 GROUPROTATION> Rotating group AMIDE by    -144.1630798107659     
 GROUPROTATION> Rotating group CH2CH32 by     81.38203526154685     
Qu       4444 E=      -60.5854694001 steps=  224 RMS= 0.43744E-04 Markov E=    -64.23122115     t=      617.4
 GROUPROTATION> Rotating group COO by    -113.4174317474084     
 GROUPROTATION> Rotating group NH2 by     21.61150849381187     
 GROUPROTATION> Rotating group AMIDE by    -169.7234368151208     
 GROUPROTATION> Rotating group 2CH2CH3 by    -4.130911939945916     
Qu       4445 E=      -61.6490002653 steps=  224 RMS= 0.78189E-04 Markov E=    -64.23122115     t=      617.5
 GROUPROTATION> Rotating group CH2CH32 by    -131.5275219137663     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.403093884579766     
 GROUPROTATION> Rotating group O2CH2CH3 by    -48.84263801191601     
Qu       4446 E=      -60.8623283133 steps=  258 RMS= 0.87430E-04 Markov E=    -64.23122115     t=      617.7
 GROUPROTATION> Rotating group NH2 by    -113.0526556444384     
 GROUPROTATION> Rotating group CH2CH32 by    -172.1085115607855     
Qu       4447 E=      -59.9026273331 steps=  262 RMS= 0.99201E-04 Markov E=    -64.23122115     t=      617.8
 GROUPROTATION> Rotating group NH2 by     134.0980600194709     
 GROUPROTATION> Rotating group AMIDE by    -62.92089142867988     
 GROUPROTATION> Rotating group 2CH2CH3 by   -0.8876250157906185     
Qu       4448 E=      -60.8623283141 steps=  241 RMS= 0.46766E-04 Markov E=    -59.90262733     t=      618.0
 GROUPROTATION> Rotating group NH2 by     53.91957620176346     
 GROUPROTATION> Rotating group CH2CH31 by    -82.53793813456693     
 GROUPROTATION> Rotating group 2CH2CH3 by    -134.9773670429250     
Qu       4449 E=      -57.9889786338 steps=  248 RMS= 0.42848E-04 Markov E=    -60.86232831     t=      618.1
 GROUPROTATION> Rotating group COO by    -35.44964452195335     
 GROUPROTATION> Rotating group NH2 by     120.6110033514172     
 GROUPROTATION> Rotating group AMIDE by    -53.62277838137588     
 GROUPROTATION> Rotating group CH2CH32 by    -152.7531253624423     
Qu       4450 E=      -62.7234703571 steps=  259 RMS= 0.56039E-04 Markov E=    -60.86232831     t=      618.2
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     163.1183604003261     
 GROUPROTATION> Rotating group NH2 by    -29.80181212583101     
 GROUPROTATION> Rotating group AMIDE by     103.8545207965986     
 GROUPROTATION> Rotating group CH2CH32 by     155.2242470650754     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.75585646592052     
Qu       4451 E=      -58.6062562210 steps=  315 RMS= 0.61613E-04 Markov E=    -62.72347036     t=      618.4
 GROUPROTATION> Rotating group COO by    -157.4156535875612     
 GROUPROTATION> Rotating group CH2CH31 by     9.327230423520696     
 GROUPROTATION> Rotating group 2CH2CH3 by     67.88900012399068     
Qu       4452 E=      -62.7234699742 steps=  297 RMS= 0.69826E-04 Markov E=    -62.72347036     t=      618.6
 GROUPROTATION> Rotating group COO by     105.1620289875446     
 GROUPROTATION> Rotating group AMIDE by     165.3006627236546     
 GROUPROTATION> Rotating group CH2CH31 by     27.73707362138405     
Qu       4453 E=      -60.6897927450 steps=  216 RMS= 0.33495E-04 Markov E=    -62.72346997     t=      618.7
 GROUPROTATION> Rotating group COO by     115.9111375608406     
 GROUPROTATION> Rotating group NH2 by    -64.71274328920825     
Qu       4454 E=      -60.5854694002 steps=  224 RMS= 0.53991E-04 Markov E=    -60.68979274     t=      618.8
 GROUPROTATION> Rotating group COO by     31.78409668553641     
 GROUPROTATION> Rotating group NH2 by    -6.821257407861528     
Qu       4455 E=      -60.5854692334 steps=  194 RMS= 0.75981E-04 Markov E=    -60.58546940     t=      618.9
 GROUPROTATION> Rotating group COO by    -107.7436091406921     
 GROUPROTATION> Rotating group NH2 by     104.2822210277668     
 GROUPROTATION> Rotating group AMIDE by     102.2596208729622     
 GROUPROTATION> Rotating group CH2CH32 by     49.52242449015772     
Qu       4456 E=      -62.7234703566 steps=  258 RMS= 0.71900E-04 Markov E=    -60.58546923     t=      619.1
 GROUPROTATION> Rotating group AMIDE by     113.8477142523070     
Qu       4457 E=      -60.6897927591 steps=  249 RMS= 0.93651E-04 Markov E=    -62.72347036     t=      619.2
 GROUPROTATION> Rotating group COO by    -156.5518572996965     
 GROUPROTATION> Rotating group NH2 by     42.67198007449637     
 GROUPROTATION> Rotating group CH2CH31 by     94.16868655763950     
 GROUPROTATION> Rotating group CH2CH32 by    -111.4228140191989     
 GROUPROTATION> Rotating group 2CH2CH3 by    -171.2868561871848     
Qu       4458 E=      -59.0270916741 steps=  265 RMS= 0.61234E-04 Markov E=    -62.72347036     t=      619.4
 GROUPROTATION> Rotating group 2CH2CH3 by    -51.18062507933161     
Qu       4459 E=      -59.0270916743 steps=  272 RMS= 0.51909E-04 Markov E=    -59.02709167     t=      619.5
 GROUPROTATION> Rotating group CH2CH31 by     73.33566427425011     
 GROUPROTATION> Rotating group CH2CH32 by    -7.468689995030795     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.1903950586416     
Qu       4460 E=      -55.0302827974 steps=  224 RMS= 0.80145E-04 Markov E=    -59.02709167     t=      619.7
 GROUPROTATION> Rotating group COO by    -8.195870911944532     
 GROUPROTATION> Rotating group NH2 by     147.3742836458290     
 GROUPROTATION> Rotating group CH2CH32 by    -59.48995209615485     
Qu       4461 E=      -58.3901802749 steps=  236 RMS= 0.40590E-04 Markov E=    -59.02709167     t=      619.8
 GROUPROTATION> Rotating group COO by    -149.3796103353775     
 GROUPROTATION> Rotating group NH2 by     28.34729652026332     
 GROUPROTATION> Rotating group CH2CH32 by    -46.25240257297290     
Qu       4462 E=      -58.3901813130 steps=  228 RMS= 0.99479E-04 Markov E=    -58.39018027     t=      619.9
 GROUPROTATION> Rotating group COO by     12.67220212584147     
 GROUPROTATION> Rotating group CH2CH31 by    -65.31593377065535     
 GROUPROTATION> Rotating group O2CH2CH3 by    -48.67717975453001     
Qu       4463 E=      -58.3901813148 steps=  284 RMS= 0.78452E-04 Markov E=    -58.39018131     t=      620.1
 GROUPROTATION> Rotating group AMIDE by     5.799796164904105     
 GROUPROTATION> Rotating group CH2CH32 by    -164.9559331894799     
 GROUPROTATION> Rotating group 2CH2CH3 by    -31.79694775304915     
Qu       4464 E=      -57.9699325837 steps=  301 RMS= 0.74687E-04 Markov E=    -58.39018131     t=      620.3
 GROUPROTATION> Rotating group COO by    0.6864155985803677     
Qu       4465 E=      -57.9699325119 steps=  124 RMS= 0.90534E-04 Markov E=    -57.96993258     t=      620.3
 GROUPROTATION> Rotating group NH2 by   -0.4906546236902277     
 GROUPROTATION> Rotating group CH2CH32 by    -73.58404691839556     
 GROUPROTATION> Rotating group O2CH2CH3 by    -70.72723000627830     
Qu       4466 E=      -56.1622481660 steps=  274 RMS= 0.60266E-04 Markov E=    -57.96993251     t=      620.5
 GROUPROTATION> Rotating group NH2 by     40.76503056201452     
 GROUPROTATION> Rotating group 2CH2CH3 by    -51.24590901966872     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.44790700588707     
Qu       4467 E=      -59.9298593848 steps=  339 RMS= 0.80587E-04 Markov E=    -56.16224817     t=      620.7
Qu       4468 E=      -59.9298593848 steps=    0 RMS= 0.80587E-04 Markov E=    -59.92985938     t=      620.7
 GROUPROTATION> Rotating group COO by    -14.06721171982326     
 GROUPROTATION> Rotating group NH2 by     34.78992037398755     
 GROUPROTATION> Rotating group AMIDE by    -98.25780995868682     
 GROUPROTATION> Rotating group O2CH2CH3 by    -157.9605470268623     
Qu       4469 E=      -58.6696422434 steps=  254 RMS= 0.44354E-04 Markov E=    -59.92985938     t=      620.8
 GROUPROTATION> Rotating group COO by    -155.9125693886346     
 GROUPROTATION> Rotating group NH2 by     115.7833993361851     
 GROUPROTATION> Rotating group CH2CH31 by     14.66990291437217     
 GROUPROTATION> Rotating group 2CH2CH3 by     77.69096898222847     
Qu       4470 E=      -60.1280688458 steps=  282 RMS= 0.87286E-04 Markov E=    -59.92985938     t=      621.0
 GROUPROTATION> Rotating group COO by    -87.62977243116246     
 GROUPROTATION> Rotating group NH2 by    -154.6630562025346     
 GROUPROTATION> Rotating group CH2CH31 by     34.47257928186433     
Qu       4471 E=      -61.5886218570 steps=  237 RMS= 0.59503E-04 Markov E=    -60.12806885     t=      621.1
 GROUPROTATION> Rotating group COO by    -21.89448358356424     
 GROUPROTATION> Rotating group CH2CH31 by     43.47662680359667     
Qu       4472 E=      -61.5886211709 steps=  215 RMS= 0.98708E-04 Markov E=    -61.58862186     t=      621.2
 GROUPROTATION> Rotating group COO by    -94.61816308837966     
 GROUPROTATION> Rotating group AMIDE by    -96.23342818983126     
 GROUPROTATION> Rotating group CH2CH31 by    -96.24394029648009     
 GROUPROTATION> Rotating group CH2CH32 by     54.56250706803825     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.45265475529587     
Qu       4473 E=      -59.0109428400 steps=  281 RMS= 0.60014E-04 Markov E=    -61.58862117     t=      621.4
 GROUPROTATION> Rotating group COO by     127.0200317375985     
 GROUPROTATION> Rotating group NH2 by     5.613114465230655     
 GROUPROTATION> Rotating group AMIDE by     33.25772099351806     
 GROUPROTATION> Rotating group CH2CH31 by     37.33387631908244     
 GROUPROTATION> Rotating group CH2CH32 by     49.22177852552444     
Qu       4474 E=      -61.5886226881 steps=  227 RMS= 0.64796E-04 Markov E=    -61.58862117     t=      621.5
 GROUPROTATION> Rotating group AMIDE by    -30.73907140046972     
 GROUPROTATION> Rotating group CH2CH31 by    -106.6614695242628     
 GROUPROTATION> Rotating group CH2CH32 by     55.61348973402404     
Qu       4475 E=      -59.1853362604 steps=  260 RMS= 0.57992E-04 Markov E=    -61.58862269     t=      621.7
 GROUPROTATION> Rotating group COO by    -155.8434643194865     
 GROUPROTATION> Rotating group CH2CH31 by    -73.34487576853329     
Qu       4476 E=      -59.1853355020 steps=  220 RMS= 0.83441E-04 Markov E=    -61.58862269     t=      621.8
 GROUPROTATION> Rotating group COO by     121.2369771305342     
 GROUPROTATION> Rotating group AMIDE by     126.4193658192081     
 GROUPROTATION> Rotating group CH2CH32 by     72.32739932448604     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.58712301514896     
Qu       4477 E=      -59.0107262915 steps=  290 RMS= 0.74017E-04 Markov E=    -61.58862269     t=      621.9
 GROUPROTATION> Rotating group NH2 by    -83.80137112288386     
 GROUPROTATION> Rotating group AMIDE by    -103.5487532387785     
 GROUPROTATION> Rotating group CH2CH31 by    -10.11974765473143     
Qu       4478 E=      -60.1738601216 steps=  234 RMS= 0.66773E-04 Markov E=    -61.58862269     t=      622.1
 GROUPROTATION> Rotating group NH2 by     115.1260764676016     
 GROUPROTATION> Rotating group CH2CH32 by    -10.16726866980466     
 GROUPROTATION> Rotating group 2CH2CH3 by     42.72108051291607     
Qu       4479 E=      -62.7253740907 steps=  290 RMS= 0.83945E-04 Markov E=    -61.58862269     t=      622.2
Qu       4480 E=      -62.7253740907 steps=    0 RMS= 0.83945E-04 Markov E=    -62.72537409     t=      622.2
 GROUPROTATION> Rotating group COO by     144.1438364330340     
 GROUPROTATION> Rotating group AMIDE by    -158.5469912993828     
Qu       4481 E=      -60.0479970997 steps=  218 RMS= 0.80831E-04 Markov E=    -62.72537409     t=      622.4
 GROUPROTATION> Rotating group AMIDE by     57.87896666984493     
Qu       4482 E=      -62.7253738318 steps=  230 RMS= 0.99950E-04 Markov E=    -62.72537409     t=      622.5
 GROUPROTATION> Rotating group COO by     146.0020430107817     
Qu       4483 E=      -62.7253732337 steps=  208 RMS= 0.75676E-04 Markov E=    -62.72537383     t=      622.6
 GROUPROTATION> Rotating group CH2CH31 by    -97.19501118522233     
Qu       4484 E=      -60.1280688465 steps=  222 RMS= 0.60770E-04 Markov E=    -62.72537323     t=      622.7
 GROUPROTATION> Rotating group COO by     114.6483635184182     
 GROUPROTATION> Rotating group NH2 by     102.2974992266002     
 GROUPROTATION> Rotating group AMIDE by     141.3548074583642     
 GROUPROTATION> Rotating group CH2CH31 by    -42.10936343894343     
 GROUPROTATION> Rotating group CH2CH32 by    -178.7611541790582     
Qu       4485 E=      -60.6399728666 steps=  254 RMS= 0.63435E-04 Markov E=    -62.72537323     t=      622.9
 GROUPROTATION> Rotating group NH2 by     93.74420026200058     
 GROUPROTATION> Rotating group 2CH2CH3 by     27.70597101391932     
Qu       4486 E=      -59.4759868946 steps=  236 RMS= 0.43453E-04 Markov E=    -60.63997287     t=      623.0
 GROUPROTATION> Rotating group NH2 by     166.7367346540077     
 GROUPROTATION> Rotating group CH2CH32 by    -45.59548325752237     
Qu       4487 E=      -59.4759868952 steps=  225 RMS= 0.20580E-04 Markov E=    -60.63997287     t=      623.1
 GROUPROTATION> Rotating group COO by    -59.34738497556867     
 GROUPROTATION> Rotating group NH2 by     78.32516188899953     
 GROUPROTATION> Rotating group O2CH2CH3 by     104.7499746272380     
Qu       4488 E=      -58.4288748392 steps=  265 RMS= 0.81413E-04 Markov E=    -59.47598690     t=      623.3
 GROUPROTATION> Rotating group COO by    -54.64245697443099     
 GROUPROTATION> Rotating group NH2 by    -28.04835939833531     
 GROUPROTATION> Rotating group AMIDE by     49.69015143842967     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.0832594217578     
Qu       4489 E=      -60.5236313438 steps=  231 RMS= 0.89356E-04 Markov E=    -58.42887484     t=      623.4
 GROUPROTATION> Rotating group COO by    -86.59817719465417     
 GROUPROTATION> Rotating group NH2 by    -129.7136743086973     
 GROUPROTATION> Rotating group CH2CH31 by    -99.90569336008173     
Qu       4490 E=      -58.2477620082 steps=  237 RMS= 0.40589E-04 Markov E=    -60.52363134     t=      623.5
 GROUPROTATION> Rotating group NH2 by     178.5866864111754     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.39460994826966     
Qu       4491 E=      -60.6399728674 steps=  240 RMS= 0.56056E-04 Markov E=    -60.52363134     t=      623.7
 GROUPROTATION> Rotating group NH2 by    -136.0307177672917     
 GROUPROTATION> Rotating group CH2CH31 by    -9.784509519568966     
 GROUPROTATION> Rotating group 2CH2CH3 by     14.30688229647608     
Qu       4492 E=      -60.5236314821 steps=  215 RMS= 0.28774E-04 Markov E=    -60.63997287     t=      623.8
 GROUPROTATION> Rotating group COO by     63.76212358644162     
 GROUPROTATION> Rotating group NH2 by     114.6774458271630     
 GROUPROTATION> Rotating group AMIDE by    -27.57377061117371     
 GROUPROTATION> Rotating group CH2CH31 by    -170.7296671267818     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.5108352723737     
Qu       4493 E=      -56.3787665760 steps=  265 RMS= 0.66928E-04 Markov E=    -60.52363148     t=      624.0
 GROUPROTATION> Rotating group NH2 by     75.41120845500640     
 GROUPROTATION> Rotating group CH2CH32 by    -100.2882333602297     
Qu       4494 E=      -52.9792445100 steps=  232 RMS= 0.67646E-04 Markov E=    -56.37876658     t=      624.1
 GROUPROTATION> Rotating group COO by     36.18257287489691     
 GROUPROTATION> Rotating group NH2 by    -69.07668788930418     
 GROUPROTATION> Rotating group AMIDE by    -69.83794080879315     
 GROUPROTATION> Rotating group CH2CH32 by    -137.6026280694802     
Qu       4495 E=      -52.8941246357 steps=  259 RMS= 0.96141E-04 Markov E=    -56.37876658     t=      624.2
 GROUPROTATION> Rotating group COO by    -154.0384257380508     
 GROUPROTATION> Rotating group CH2CH31 by     91.18750210664500     
 GROUPROTATION> Rotating group O2CH2CH3 by     54.77484324079663     
Qu       4496 E=      -60.0542938478 steps=  242 RMS= 0.50069E-04 Markov E=    -56.37876658     t=      624.4
 GROUPROTATION> Rotating group COO by    -2.636649266385778     
 GROUPROTATION> Rotating group AMIDE by    -88.42598030655928     
 GROUPROTATION> Rotating group 2CH2CH3 by     80.67066919843862     
Qu       4497 E=      -60.6399723238 steps=  290 RMS= 0.68539E-04 Markov E=    -60.05429385     t=      624.5
 GROUPROTATION> Rotating group COO by    -31.88065983892740     
 GROUPROTATION> Rotating group NH2 by     82.59623077906431     
 GROUPROTATION> Rotating group CH2CH31 by    -69.39283719358350     
 GROUPROTATION> Rotating group O2CH2CH3 by     118.0275000744008     
Qu       4498 E=      -56.5944507458 steps=  240 RMS= 0.50379E-04 Markov E=    -60.63997232     t=      624.7
 GROUPROTATION> Rotating group NH2 by     135.3435574702989     
 GROUPROTATION> Rotating group CH2CH31 by    -41.01062694610743     
 GROUPROTATION> Rotating group 2CH2CH3 by     33.66812110328726     
 GROUPROTATION> Rotating group O2CH2CH3 by     21.02098321404472     
Qu       4499 E=      -59.4759861055 steps=  252 RMS= 0.65857E-04 Markov E=    -60.63997232     t=      624.8
 GROUPROTATION> Rotating group COO by    -91.60985600918968     
 GROUPROTATION> Rotating group CH2CH32 by     112.6467655368250     
 GROUPROTATION> Rotating group 2CH2CH3 by     169.0383044634902     
Qu       4500 E=      -58.4842736807 steps=  289 RMS= 0.71654E-04 Markov E=    -60.63997232     t=      625.0
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -81.51679479240275     
 GROUPROTATION> Rotating group NH2 by     62.64172445206336     
 GROUPROTATION> Rotating group CH2CH31 by     166.0331464048459     
Qu       4501 E=      -57.2423982834 steps=  252 RMS= 0.73314E-04 Markov E=    -60.63997232     t=      625.1
 GROUPROTATION> Rotating group COO by     156.3221688819183     
 GROUPROTATION> Rotating group NH2 by    -141.2249538858505     
 GROUPROTATION> Rotating group CH2CH31 by     76.77023668241760     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.98922383478757     
Qu       4502 E=      -57.0976024685 steps=  290 RMS= 0.42121E-04 Markov E=    -60.63997232     t=      625.3
 GROUPROTATION> Rotating group COO by     100.4031852866888     
 GROUPROTATION> Rotating group NH2 by    -100.8021885833861     
 GROUPROTATION> Rotating group AMIDE by    -125.5086725441948     
 GROUPROTATION> Rotating group 2CH2CH3 by    -166.6577258641633     
Qu       4503 E=      -61.5267329791 steps=  293 RMS= 0.64590E-04 Markov E=    -60.63997232     t=      625.5
 GROUPROTATION> Rotating group COO by     65.49041783751701     
 GROUPROTATION> Rotating group CH2CH31 by     39.51430580343317     
 GROUPROTATION> Rotating group 2CH2CH3 by     19.38761370331775     
Qu       4504 E=      -62.6408161941 steps=  237 RMS= 0.77656E-04 Markov E=    -61.52673298     t=      625.6
 GROUPROTATION> Rotating group COO by     72.50545364793787     
 GROUPROTATION> Rotating group CH2CH31 by     15.96818143382618     
 GROUPROTATION> Rotating group CH2CH32 by    -87.85912753570220     
 GROUPROTATION> Rotating group O2CH2CH3 by     55.38304178330937     
Qu       4505 E=      -62.7253740919 steps=  279 RMS= 0.54548E-04 Markov E=    -62.64081619     t=      625.8
 GROUPROTATION> Rotating group NH2 by    -38.44464155469335     
 GROUPROTATION> Rotating group CH2CH31 by    -146.5836653278937     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.47521757926324     
Qu       4506 E=      -60.1421750911 steps=  289 RMS= 0.53976E-04 Markov E=    -62.72537409     t=      625.9
 GROUPROTATION> Rotating group COO by     89.30987080311812     
 GROUPROTATION> Rotating group NH2 by    -159.8806829855436     
Qu       4507 E=      -59.1256145680 steps=  231 RMS= 0.57859E-04 Markov E=    -60.14217509     t=      626.1
 GROUPROTATION> Rotating group COO by     53.34539623154900     
 GROUPROTATION> Rotating group NH2 by     57.96208986893695     
 GROUPROTATION> Rotating group AMIDE by     172.8466653915738     
 GROUPROTATION> Rotating group CH2CH32 by     123.4381560599974     
Qu       4508 E=      -57.3767944677 steps=  250 RMS= 0.50762E-04 Markov E=    -59.12561457     t=      626.2
 GROUPROTATION> Rotating group COO by     54.22239837393882     
 GROUPROTATION> Rotating group NH2 by    -158.0932187849728     
 GROUPROTATION> Rotating group CH2CH32 by     39.40070215157321     
Qu       4509 E=      -59.8042284763 steps=  253 RMS= 0.77544E-04 Markov E=    -59.12561457     t=      626.3
 GROUPROTATION> Rotating group NH2 by    -89.45875715152822     
 GROUPROTATION> Rotating group CH2CH31 by     104.1039650755678     
 GROUPROTATION> Rotating group 2CH2CH3 by    -173.7985453037859     
 GROUPROTATION> Rotating group O2CH2CH3 by     125.3739815352123     
Qu       4510 E=      -55.0653340177 steps=  267 RMS= 0.70401E-04 Markov E=    -59.80422848     t=      626.5
 GROUPROTATION> Rotating group COO by    -138.7235815406790     
 GROUPROTATION> Rotating group NH2 by     61.15391254973952     
 GROUPROTATION> Rotating group AMIDE by    -30.05873181881143     
 GROUPROTATION> Rotating group CH2CH31 by    -155.1334545639643     
 GROUPROTATION> Rotating group 2CH2CH3 by     55.89829970763157     
Qu       4511 E=      -61.2899915071 steps=  246 RMS= 0.88148E-04 Markov E=    -59.80422848     t=      626.6
 GROUPROTATION> Rotating group COO by    -73.02737246631108     
 GROUPROTATION> Rotating group AMIDE by    -168.3309705917645     
 GROUPROTATION> Rotating group CH2CH31 by    -150.8153702116497     
Qu       4512 E=      -60.1738598474 steps=  307 RMS= 0.72018E-04 Markov E=    -61.28999151     t=      626.8
 GROUPROTATION> Rotating group COO by     169.7303063069155     
 GROUPROTATION> Rotating group NH2 by     173.3682918727408     
 GROUPROTATION> Rotating group O2CH2CH3 by     68.48394808732301     
Qu       4513 E=      -60.9134322564 steps=  235 RMS= 0.65478E-04 Markov E=    -61.28999151     t=      626.9
 GROUPROTATION> Rotating group COO by    -123.4073227690767     
 GROUPROTATION> Rotating group AMIDE by     129.2935651980386     
 GROUPROTATION> Rotating group CH2CH31 by     69.34970719162534     
 GROUPROTATION> Rotating group 2CH2CH3 by     58.06610218446284     
 GROUPROTATION> Rotating group O2CH2CH3 by    -28.02154944520961     
Qu       4514 E=      -55.8124873847 steps=  261 RMS= 0.71780E-04 Markov E=    -60.91343226     t=      627.1
 GROUPROTATION> Rotating group NH2 by    -179.2315020575822     
 GROUPROTATION> Rotating group AMIDE by    -50.38038489887928     
 GROUPROTATION> Rotating group CH2CH32 by   -0.2682423545041024     
Qu       4515 E=      -60.1815570246 steps=  253 RMS= 0.32261E-04 Markov E=    -60.91343226     t=      627.2
 GROUPROTATION> Rotating group AMIDE by    -77.89206563951323     
 GROUPROTATION> Rotating group CH2CH32 by     48.40795332159816     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.8114604254227     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.8836648713007     
Qu       4516 E=      -57.2068992844 steps=  283 RMS= 0.82288E-04 Markov E=    -60.18155702     t=      627.4
 GROUPROTATION> Rotating group NH2 by     64.49214569196580     
 GROUPROTATION> Rotating group CH2CH31 by     127.6060350682990     
Qu       4517 E=      -58.7022193409 steps=  233 RMS= 0.57845E-04 Markov E=    -60.18155702     t=      627.5
 GROUPROTATION> Rotating group COO by     137.9067564807564     
 GROUPROTATION> Rotating group NH2 by     17.48843595416387     
 GROUPROTATION> Rotating group CH2CH31 by     175.7313866332501     
 GROUPROTATION> Rotating group 2CH2CH3 by    -75.86120608328230     
Qu       4518 E=      -58.5315608383 steps=  221 RMS= 0.54662E-04 Markov E=    -60.18155702     t=      627.6
 GROUPROTATION> Rotating group COO by    -111.8958631199380     
 GROUPROTATION> Rotating group NH2 by     21.93561607300659     
 GROUPROTATION> Rotating group CH2CH32 by     107.0861237898678     
Qu       4519 E=      -58.8492081017 steps=  208 RMS= 0.60976E-04 Markov E=    -58.53156084     t=      627.8
 GROUPROTATION> Rotating group O2CH2CH3 by     66.30944112566603     
Qu       4520 E=      -60.3105368083 steps=  242 RMS= 0.63080E-04 Markov E=    -58.84920810     t=      627.9
 GROUPROTATION> Rotating group AMIDE by    -118.2386037921567     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.62949226173192     
Qu       4521 E=      -57.9601983341 steps=  217 RMS= 0.88951E-04 Markov E=    -60.31053681     t=      628.0
 GROUPROTATION> Rotating group COO by     142.6101175831367     
 GROUPROTATION> Rotating group NH2 by     171.6224613683744     
 GROUPROTATION> Rotating group CH2CH32 by     132.1979922932569     
Qu       4522 E=      -56.0462608164 steps=  237 RMS= 0.43616E-04 Markov E=    -57.96019833     t=      628.2
 GROUPROTATION> Rotating group NH2 by     149.2826582708203     
 GROUPROTATION> Rotating group 2CH2CH3 by     167.1868078759016     
Qu       4523 E=      -52.4661258115 steps=  224 RMS= 0.85764E-04 Markov E=    -56.04626082     t=      628.3
 GROUPROTATION> Rotating group NH2 by    -24.70656198998211     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.71767724610423     
 GROUPROTATION> Rotating group O2CH2CH3 by    -43.56559872238894     
Qu       4524 E=      -51.8565558801 steps=  251 RMS= 0.56298E-04 Markov E=    -56.04626082     t=      628.4
 GROUPROTATION> Rotating group COO by     39.99370855534149     
 GROUPROTATION> Rotating group NH2 by    -91.09182256580311     
 GROUPROTATION> Rotating group CH2CH31 by    -69.19253666950154     
 GROUPROTATION> Rotating group CH2CH32 by    -36.75141201753247     
Qu       4525 E=      -57.4303743915 steps=  250 RMS= 0.60923E-04 Markov E=    -56.04626082     t=      628.6
 GROUPROTATION> Rotating group COO by     54.59716386537371     
 GROUPROTATION> Rotating group NH2 by    -144.9902610263990     
 GROUPROTATION> Rotating group 2CH2CH3 by     62.24852895534509     
Qu       4526 E=      -56.9451763528 steps=  292 RMS= 0.91414E-04 Markov E=    -57.43037439     t=      628.7
 GROUPROTATION> Rotating group COO by    -144.6951152234129     
 GROUPROTATION> Rotating group O2CH2CH3 by     30.08880552810533     
Qu       4527 E=      -57.4303750438 steps=  237 RMS= 0.48921E-04 Markov E=    -57.43037439     t=      628.9
 GROUPROTATION> Rotating group COO by     149.9815104519200     
 GROUPROTATION> Rotating group NH2 by    -130.8277047106779     
 GROUPROTATION> Rotating group AMIDE by     138.1119982624505     
 GROUPROTATION> Rotating group CH2CH32 by    -128.2109368355131     
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.45296641538872     
Qu       4528 E=      -60.3584274793 steps=  215 RMS= 0.45787E-04 Markov E=    -57.43037504     t=      629.0
 GROUPROTATION> Rotating group COO by     21.02610773058411     
 GROUPROTATION> Rotating group CH2CH32 by     129.6492478205334     
Qu       4529 E=      -61.0127081008 steps=  205 RMS= 0.83842E-04 Markov E=    -60.35842748     t=      629.1
 GROUPROTATION> Rotating group COO by    -149.0995767716446     
 GROUPROTATION> Rotating group NH2 by    -108.2360735416198     
 GROUPROTATION> Rotating group AMIDE by    -66.12530989327706     
 GROUPROTATION> Rotating group CH2CH31 by     27.81131319904820     
Qu       4530 E=      -59.9380272323 steps=  246 RMS= 0.79922E-04 Markov E=    -61.01270810     t=      629.2
 GROUPROTATION> Rotating group CH2CH32 by    -140.9871407815993     
 GROUPROTATION> Rotating group 2CH2CH3 by     173.7484641149790     
Qu       4531 E=      -59.4144964184 steps=  250 RMS= 0.43835E-04 Markov E=    -61.01270810     t=      629.4
 GROUPROTATION> Rotating group COO by     157.8796341542872     
 GROUPROTATION> Rotating group CH2CH31 by    -175.2786902701627     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.76983819596215     
 GROUPROTATION> Rotating group O2CH2CH3 by    -77.99561976129907     
Qu       4532 E=      -57.3267854838 steps=  284 RMS= 0.63220E-04 Markov E=    -59.41449642     t=      629.5
 GROUPROTATION> Rotating group COO by    -10.99959210444437     
 GROUPROTATION> Rotating group NH2 by     21.04040306575256     
 GROUPROTATION> Rotating group CH2CH32 by    -45.44887271788669     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.1197766790660     
Qu       4533 E=      -60.9983593755 steps=  223 RMS= 0.81131E-04 Markov E=    -57.32678548     t=      629.7
 GROUPROTATION> Rotating group COO by     66.71034726895913     
 GROUPROTATION> Rotating group NH2 by    -35.19196580040534     
 GROUPROTATION> Rotating group AMIDE by    -122.8089268848902     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.2866764687491     
Qu       4534 E=      -58.0711050794 steps=  368 RMS= 0.78770E-04 Markov E=    -60.99835938     t=      629.9
 GROUPROTATION> Rotating group COO by    -80.80971756583537     
 GROUPROTATION> Rotating group CH2CH32 by     80.67898793767483     
 GROUPROTATION> Rotating group 2CH2CH3 by     146.6614711764325     
Qu       4535 E=      -54.7852103568 steps=  210 RMS= 0.53393E-04 Markov E=    -60.99835938     t=      630.0
 GROUPROTATION> Rotating group COO by     62.17205908206975     
 GROUPROTATION> Rotating group NH2 by    -88.69726545445316     
 GROUPROTATION> Rotating group AMIDE by     115.5372550817901     
 GROUPROTATION> Rotating group CH2CH31 by     8.045126731061192     
Qu       4536 E=      -59.6268685764 steps=  328 RMS= 0.58249E-04 Markov E=    -60.99835938     t=      630.2
 GROUPROTATION> Rotating group COO by     81.03761637510726     
 GROUPROTATION> Rotating group NH2 by    -99.72079426518133     
 GROUPROTATION> Rotating group CH2CH31 by     166.4036192119527     
 GROUPROTATION> Rotating group CH2CH32 by    -77.95799235420174     
Qu       4537 E=      -60.5499831536 steps=  315 RMS= 0.64045E-04 Markov E=    -60.99835938     t=      630.4
 GROUPROTATION> Rotating group NH2 by     7.867549557388816     
 GROUPROTATION> Rotating group AMIDE by    -37.63227275972586     
 GROUPROTATION> Rotating group CH2CH32 by    -144.7638743833054     
Qu       4538 E=      -57.0066418702 steps=  243 RMS= 0.34789E-04 Markov E=    -60.54998315     t=      630.5
 GROUPROTATION> Rotating group NH2 by     168.1626816533659     
 GROUPROTATION> Rotating group CH2CH31 by    -1.021622247369445     
 GROUPROTATION> Rotating group 2CH2CH3 by    -97.02751118913757     
Qu       4539 E=      -54.2798285545 steps=  212 RMS= 0.97955E-04 Markov E=    -60.54998315     t=      630.6
 GROUPROTATION> Rotating group NH2 by    -17.52960420173757     
Qu       4540 E=      -60.5499830204 steps=  203 RMS= 0.86249E-04 Markov E=    -60.54998315     t=      630.7
 GROUPROTATION> Rotating group COO by     140.2275431009504     
 GROUPROTATION> Rotating group NH2 by     137.1821648644588     
 GROUPROTATION> Rotating group AMIDE by    -111.2954219983114     
 GROUPROTATION> Rotating group 2CH2CH3 by    -138.4918229450209     
Qu       4541 E=      -47.8654386830 steps=  262 RMS= 0.87984E-04 Markov E=    -60.54998302     t=      630.9
 GROUPROTATION> Rotating group COO by    -121.4027778209231     
 GROUPROTATION> Rotating group NH2 by    -22.75567251556771     
 GROUPROTATION> Rotating group CH2CH32 by     61.29908771622231     
Qu       4542 E=      -59.1111957720 steps=  243 RMS= 0.60053E-04 Markov E=    -60.54998302     t=      631.0
 GROUPROTATION> Rotating group AMIDE by    -48.11587150956496     
Qu       4543 E=      -60.5499831514 steps=  226 RMS= 0.61026E-04 Markov E=    -60.54998302     t=      631.1
 GROUPROTATION> Rotating group NH2 by    -103.0234890348856     
 GROUPROTATION> Rotating group AMIDE by     160.9199065594809     
Qu       4544 E=      -58.0076196663 steps=  265 RMS= 0.86006E-04 Markov E=    -60.54998315     t=      631.3
 GROUPROTATION> Rotating group COO by    -31.20166750126491     
 GROUPROTATION> Rotating group NH2 by     6.125978689527778     
 GROUPROTATION> Rotating group CH2CH31 by     114.6091419379630     
Qu       4545 E=      -59.9380271563 steps=  214 RMS= 0.76948E-04 Markov E=    -60.54998315     t=      631.4
 GROUPROTATION> Rotating group COO by     14.00451132612358     
 GROUPROTATION> Rotating group O2CH2CH3 by    -131.4171088174881     
Qu       4546 E=      -62.3109246508 steps=  262 RMS= 0.70191E-04 Markov E=    -59.93802716     t=      631.6
 GROUPROTATION> Rotating group COO by     115.7836238272667     
 GROUPROTATION> Rotating group AMIDE by     1.495467426889916     
 GROUPROTATION> Rotating group CH2CH31 by     72.19563846103530     
 GROUPROTATION> Rotating group CH2CH32 by    -44.22233448389100     
Qu       4547 E=      -62.4392335419 steps=  247 RMS= 0.80900E-04 Markov E=    -62.31092465     t=      631.7
 GROUPROTATION> Rotating group AMIDE by     62.68784719898477     
 GROUPROTATION> Rotating group CH2CH31 by    -175.0477579757068     
 GROUPROTATION> Rotating group O2CH2CH3 by     67.73919173540871     
Qu       4548 E=      -58.1222294280 steps=  268 RMS= 0.42387E-04 Markov E=    -62.43923354     t=      631.8
 GROUPROTATION> Rotating group AMIDE by     118.1059110612721     
 GROUPROTATION> Rotating group CH2CH32 by    -46.97130338862211     
 GROUPROTATION> Rotating group O2CH2CH3 by    -71.88458443316661     
Qu       4549 E=      -63.0699752200 steps=  283 RMS= 0.57139E-04 Markov E=    -58.12222943     t=      632.0
 GROUPROTATION> Rotating group COO by    -27.67274527894227     
 GROUPROTATION> Rotating group NH2 by     88.37443301339300     
 GROUPROTATION> Rotating group CH2CH31 by    -128.7555687213338     
Qu       4550 E=      -63.4083067709 steps=  220 RMS= 0.56460E-04 Markov E=    -63.06997522     t=      632.1
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -147.5214642909856     
 GROUPROTATION> Rotating group NH2 by     118.5789055941789     
 GROUPROTATION> Rotating group AMIDE by     164.7776988352948     
 GROUPROTATION> Rotating group CH2CH32 by     27.37694259934846     
Qu       4551 E=      -60.7889974913 steps=  225 RMS= 0.99386E-04 Markov E=    -63.40830677     t=      632.2
 GROUPROTATION> Rotating group COO by    -142.7399052751762     
 GROUPROTATION> Rotating group NH2 by     105.3047406648861     
 GROUPROTATION> Rotating group CH2CH31 by     102.6827809719026     
 GROUPROTATION> Rotating group O2CH2CH3 by     113.0384537123407     
Qu       4552 E=      -58.1222291484 steps=  230 RMS= 0.80496E-04 Markov E=    -60.78899749     t=      632.4
 GROUPROTATION> Rotating group COO by    -137.6307986022782     
 GROUPROTATION> Rotating group CH2CH31 by    -176.0857050267132     
Qu       4553 E=      -61.7474174323 steps=  226 RMS= 0.88931E-04 Markov E=    -60.78899749     t=      632.5
 GROUPROTATION> Rotating group COO by     110.1887103268764     
 GROUPROTATION> Rotating group NH2 by    -134.9056909044300     
 GROUPROTATION> Rotating group AMIDE by     52.01335274739459     
 GROUPROTATION> Rotating group CH2CH32 by     96.58763585121174     
Qu       4554 E=      -60.5854699813 steps=  236 RMS= 0.98888E-04 Markov E=    -61.74741743     t=      632.6
 GROUPROTATION> Rotating group CH2CH32 by     117.6240484579626     
Qu       4555 E=      -58.5091750186 steps=  239 RMS= 0.60439E-04 Markov E=    -60.58546998     t=      632.8
 GROUPROTATION> Rotating group COO by     40.80494263080390     
 GROUPROTATION> Rotating group NH2 by     121.5467154864215     
 GROUPROTATION> Rotating group CH2CH32 by     55.45769886799292     
 GROUPROTATION> Rotating group 2CH2CH3 by    -42.20313850514889     
Qu       4556 E=      -58.0215330283 steps=  253 RMS= 0.50047E-04 Markov E=    -60.58546998     t=      632.9
 GROUPROTATION> Rotating group NH2 by     126.2980364570875     
Qu       4557 E=      -60.6897927443 steps=  210 RMS= 0.53784E-04 Markov E=    -60.58546998     t=      633.0
 GROUPROTATION> Rotating group NH2 by     16.18613392245205     
 GROUPROTATION> Rotating group AMIDE by    -115.8445346619477     
 GROUPROTATION> Rotating group CH2CH31 by     94.79997397886750     
Qu       4558 E=      -60.3542078705 steps=  253 RMS= 0.46813E-04 Markov E=    -60.68979274     t=      633.2
 GROUPROTATION> Rotating group NH2 by     93.60967078650793     
 GROUPROTATION> Rotating group CH2CH31 by    -59.83782128536075     
 GROUPROTATION> Rotating group CH2CH32 by     10.13586193359599     
Qu       4559 E=      -62.0126172138 steps=  231 RMS= 0.79142E-04 Markov E=    -60.35420787     t=      633.3
 GROUPROTATION> Rotating group COO by    -29.57395168448721     
 GROUPROTATION> Rotating group AMIDE by     45.48255168965959     
 GROUPROTATION> Rotating group CH2CH32 by     152.0570509053171     
 GROUPROTATION> Rotating group O2CH2CH3 by     52.63945608396532     
Qu       4560 E=      -59.9513129419 steps=  301 RMS= 0.54094E-04 Markov E=    -62.01261721     t=      633.5
 GROUPROTATION> Rotating group NH2 by     118.9857317165668     
 GROUPROTATION> Rotating group AMIDE by    -48.38667932393742     
Qu       4561 E=      -63.1438188499 steps=  220 RMS= 0.90634E-04 Markov E=    -62.01261721     t=      633.6
 GROUPROTATION> Rotating group AMIDE by     160.0804861622283     
 GROUPROTATION> Rotating group CH2CH31 by     116.7551268732510     
 GROUPROTATION> Rotating group CH2CH32 by    -9.174242156826141     
Qu       4562 E=      -58.1274028099 steps=  222 RMS= 0.59874E-04 Markov E=    -63.14381885     t=      633.7
 GROUPROTATION> Rotating group COO by     151.5500198749244     
 GROUPROTATION> Rotating group NH2 by     33.43696353556847     
 GROUPROTATION> Rotating group AMIDE by     92.12889126643492     
 GROUPROTATION> Rotating group CH2CH32 by     79.05119352796763     
 GROUPROTATION> Rotating group 2CH2CH3 by    -94.65917845118101     
 GROUPROTATION> Rotating group O2CH2CH3 by     59.91690487890457     
Qu       4563 E=      -60.8623276985 steps=  269 RMS= 0.68912E-04 Markov E=    -63.14381885     t=      633.9
 GROUPROTATION> Rotating group COO by     158.9965626583648     
 GROUPROTATION> Rotating group AMIDE by    -79.29757029334286     
 GROUPROTATION> Rotating group O2CH2CH3 by    -60.09903868557885     
Qu       4564 E=      -60.8623283124 steps=  280 RMS= 0.84465E-04 Markov E=    -60.86232770     t=      634.0
 GROUPROTATION> Rotating group NH2 by     44.71148319142450     
 GROUPROTATION> Rotating group AMIDE by    -77.63864222231612     
Qu       4565 E=      -60.8623283135 steps=  264 RMS= 0.84527E-04 Markov E=    -60.86232831     t=      634.2
 GROUPROTATION> Rotating group COO by    -164.4229989587925     
 GROUPROTATION> Rotating group NH2 by     165.1533002930433     
Qu       4566 E=      -60.5567180521 steps=  213 RMS= 0.44756E-04 Markov E=    -60.86232831     t=      634.3
 GROUPROTATION> Rotating group COO by     61.73817253013361     
 GROUPROTATION> Rotating group NH2 by     178.4310492983480     
 GROUPROTATION> Rotating group CH2CH32 by     124.6290309616190     
 GROUPROTATION> Rotating group O2CH2CH3 by     97.61756468267907     
Qu       4567 E=      -61.2238430678 steps=  279 RMS= 0.98019E-04 Markov E=    -60.86232831     t=      634.4
 GROUPROTATION> Rotating group COO by    -107.8547672446748     
 GROUPROTATION> Rotating group AMIDE by    -126.6995352303339     
 GROUPROTATION> Rotating group CH2CH32 by    -124.0003398555829     
Qu       4568 E=      -57.2423982835 steps=  279 RMS= 0.59768E-04 Markov E=    -61.22384307     t=      634.6
 GROUPROTATION> Rotating group NH2 by    -161.3094192874292     
 GROUPROTATION> Rotating group CH2CH31 by     78.20535416513805     
 GROUPROTATION> Rotating group O2CH2CH3 by     151.2811219525215     
Qu       4569 E=      -60.1861798569 steps=  265 RMS= 0.61302E-04 Markov E=    -61.22384307     t=      634.8
 GROUPROTATION> Rotating group COO by    -160.5688706088093     
 GROUPROTATION> Rotating group NH2 by    -105.7757198223372     
Qu       4570 E=      -59.9380268094 steps=  323 RMS= 0.65966E-04 Markov E=    -60.18617986     t=      635.0
 GROUPROTATION> Rotating group COO by     60.58204598342626     
 GROUPROTATION> Rotating group NH2 by     132.3896443626399     
 GROUPROTATION> Rotating group CH2CH32 by    -87.99818591007235     
 GROUPROTATION> Rotating group 2CH2CH3 by    -87.09177635592144     
 GROUPROTATION> Rotating group O2CH2CH3 by     125.8713349258890     
Qu       4571 E=      -58.8005738000 steps=  259 RMS= 0.69334E-04 Markov E=    -59.93802681     t=      635.1
 GROUPROTATION> Rotating group COO by     7.431645001864879     
 GROUPROTATION> Rotating group AMIDE by    -31.31184749666262     
Qu       4572 E=      -59.9380268035 steps=  216 RMS= 0.76732E-04 Markov E=    -59.93802681     t=      635.2
 GROUPROTATION> Rotating group COO by    -165.4138403845290     
 GROUPROTATION> Rotating group AMIDE by    -168.6347853283064     
 GROUPROTATION> Rotating group O2CH2CH3 by    -86.17741780998051     
Qu       4573 E=      -58.0576312202 steps=  238 RMS= 0.52335E-04 Markov E=    -59.93802680     t=      635.4
 GROUPROTATION> Rotating group AMIDE by    -104.7709252701589     
 GROUPROTATION> Rotating group CH2CH31 by    -98.29616956708229     
Qu       4574 E=      -56.6396790785 steps=  303 RMS= 0.60570E-04 Markov E=    -59.93802680     t=      635.5
 GROUPROTATION> Rotating group COO by     107.5663254740348     
 GROUPROTATION> Rotating group CH2CH32 by    -38.95083661067395     
Qu       4575 E=      -59.9380271680 steps=  226 RMS= 0.31621E-04 Markov E=    -59.93802680     t=      635.7
 GROUPROTATION> Rotating group COO by     46.79176900565830     
 GROUPROTATION> Rotating group AMIDE by     178.0114132498621     
Qu       4576 E=      -55.7448552975 steps=  218 RMS= 0.98880E-04 Markov E=    -59.93802717     t=      635.8
 GROUPROTATION> Rotating group COO by    -112.9812425829992     
 GROUPROTATION> Rotating group 2CH2CH3 by     101.4245919109908     
Qu       4577 E=      -58.2648805152 steps=  280 RMS= 0.81586E-04 Markov E=    -59.93802717     t=      635.9
 GROUPROTATION> Rotating group COO by     6.266579781758006     
 GROUPROTATION> Rotating group NH2 by     165.7481221077565     
Qu       4578 E=      -61.0127086855 steps=  225 RMS= 0.36758E-04 Markov E=    -59.93802717     t=      636.1
 GROUPROTATION> Rotating group AMIDE by     4.108058657048232     
 GROUPROTATION> Rotating group 2CH2CH3 by    -82.54868744587921     
Qu       4579 E=      -56.3164941580 steps=  220 RMS= 0.44778E-04 Markov E=    -61.01270869     t=      636.2
 GROUPROTATION> Rotating group COO by    -35.50879058591090     
 GROUPROTATION> Rotating group AMIDE by     29.64667225580012     
Qu       4580 E=      -61.0127086783 steps=  207 RMS= 0.64544E-04 Markov E=    -61.01270869     t=      636.3
 GROUPROTATION> Rotating group COO by     68.21422801248190     
 GROUPROTATION> Rotating group NH2 by     142.8890537078773     
 GROUPROTATION> Rotating group CH2CH31 by     7.208178363238078     
 GROUPROTATION> Rotating group CH2CH32 by     103.5681580531634     
Qu       4581 E=      -58.0958503081 steps=  232 RMS= 0.56113E-04 Markov E=    -61.01270868     t=      636.4
 GROUPROTATION> Rotating group NH2 by     29.04673497049862     
 GROUPROTATION> Rotating group AMIDE by     30.20871267801774     
 GROUPROTATION> Rotating group O2CH2CH3 by    -38.78350737940588     
Qu       4582 E=      -61.0127087060 steps=  235 RMS= 0.79225E-04 Markov E=    -61.01270868     t=      636.6
 GROUPROTATION> Rotating group COO by    -154.6978566259410     
 GROUPROTATION> Rotating group AMIDE by     93.66944243147459     
 GROUPROTATION> Rotating group 2CH2CH3 by    -3.392933515375560     
Qu       4583 E=      -56.7478965068 steps=  259 RMS= 0.67037E-04 Markov E=    -61.01270871     t=      636.7
 GROUPROTATION> Rotating group COO by     6.702006910761185     
 GROUPROTATION> Rotating group NH2 by     63.65140637892060     
Qu       4584 E=      -60.7409320291 steps=  223 RMS= 0.37870E-04 Markov E=    -61.01270871     t=      636.8
 GROUPROTATION> Rotating group NH2 by    -64.20451216570824     
 GROUPROTATION> Rotating group AMIDE by     163.9906311779547     
Qu       4585 E=      -56.7478966296 steps=  212 RMS= 0.94912E-04 Markov E=    -60.74093203     t=      637.0
 GROUPROTATION> Rotating group NH2 by    -17.25275536735044     
Qu       4586 E=      -60.7409319150 steps=  199 RMS= 0.64305E-04 Markov E=    -60.74093203     t=      637.1
 GROUPROTATION> Rotating group COO by    -35.94661385129228     
 GROUPROTATION> Rotating group NH2 by    -124.7302750930660     
 GROUPROTATION> Rotating group AMIDE by     4.067672576016825     
Qu       4587 E=      -61.0127087010 steps=  216 RMS= 0.32519E-04 Markov E=    -60.74093192     t=      637.2
 GROUPROTATION> Rotating group COO by    -55.32122284442810     
 GROUPROTATION> Rotating group NH2 by    -17.61351971419028     
 GROUPROTATION> Rotating group CH2CH31 by     152.1669694328466     
 GROUPROTATION> Rotating group CH2CH32 by     1.083136347977369     
 GROUPROTATION> Rotating group O2CH2CH3 by     72.92036915291061     
Qu       4588 E=      -61.9716890868 steps=  302 RMS= 0.30461E-04 Markov E=    -61.01270870     t=      637.3
 GROUPROTATION> Rotating group CH2CH31 by    -130.7559514580580     
 GROUPROTATION> Rotating group O2CH2CH3 by    -107.7670801504323     
Qu       4589 E=      -60.1861798560 steps=  244 RMS= 0.76988E-04 Markov E=    -61.97168909     t=      637.5
 GROUPROTATION> Rotating group COO by    -84.92389695144375     
 GROUPROTATION> Rotating group NH2 by    -150.6916815535994     
 GROUPROTATION> Rotating group AMIDE by     172.7711830083006     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.185612289348505     
Qu       4590 E=      -56.0462618795 steps=  247 RMS= 0.60409E-04 Markov E=    -60.18617986     t=      637.6
 GROUPROTATION> Rotating group COO by     23.11005543550427     
 GROUPROTATION> Rotating group CH2CH32 by     178.7489322964732     
 GROUPROTATION> Rotating group O2CH2CH3 by     33.45357576884098     
Qu       4591 E=      -61.1115364368 steps=  259 RMS= 0.47564E-04 Markov E=    -60.18617986     t=      637.8
 GROUPROTATION> Rotating group COO by    -39.34320756365270     
 GROUPROTATION> Rotating group CH2CH32 by     177.8048550999938     
Qu       4592 E=      -59.5396255460 steps=  220 RMS= 0.53707E-04 Markov E=    -61.11153644     t=      637.9
 GROUPROTATION> Rotating group COO by    -61.73410917102002     
 GROUPROTATION> Rotating group AMIDE by     135.5858433828560     
 GROUPROTATION> Rotating group 2CH2CH3 by     110.7304743521961     
Qu       4593 E=      -50.6651954314 steps=  272 RMS= 0.71022E-04 Markov E=    -61.11153644     t=      638.1
 GROUPROTATION> Rotating group CH2CH32 by     158.1999131632620     
Qu       4594 E=      -59.5396255833 steps=  221 RMS= 0.50562E-04 Markov E=    -61.11153644     t=      638.2
 GROUPROTATION> Rotating group NH2 by     154.5761085114035     
 GROUPROTATION> Rotating group AMIDE by    -146.6039221188182     
 GROUPROTATION> Rotating group CH2CH31 by     177.8195887400573     
Qu       4595 E=      -57.8084649853 steps=  226 RMS= 0.90014E-04 Markov E=    -59.53962558     t=      638.3
 GROUPROTATION> Rotating group NH2 by    -32.41636033721260     
 GROUPROTATION> Rotating group AMIDE by     139.0987504959193     
 GROUPROTATION> Rotating group 2CH2CH3 by    -3.187581751061959     
 GROUPROTATION> Rotating group O2CH2CH3 by     21.92984627903510     
Qu       4596 E=      -60.1815568028 steps=  220 RMS= 0.86590E-04 Markov E=    -57.80846499     t=      638.4
 GROUPROTATION> Rotating group COO by     67.26460073161451     
 GROUPROTATION> Rotating group NH2 by     131.4273347392615     
 GROUPROTATION> Rotating group AMIDE by     66.66609120471199     
 GROUPROTATION> Rotating group CH2CH31 by    -178.1019412320169     
 GROUPROTATION> Rotating group 2CH2CH3 by    -79.53627837313138     
Qu       4597 E=      -57.6629758751 steps=  239 RMS= 0.83542E-04 Markov E=    -60.18155680     t=      638.6
 GROUPROTATION> Rotating group COO by     76.94838505338653     
 GROUPROTATION> Rotating group NH2 by    -166.9445761199674     
 GROUPROTATION> Rotating group O2CH2CH3 by     1.372302606867919     
Qu       4598 E=      -60.9134319822 steps=  212 RMS= 0.94677E-04 Markov E=    -60.18155680     t=      638.7
 GROUPROTATION> Rotating group NH2 by    -1.216517776195951     
 GROUPROTATION> Rotating group AMIDE by     36.27156095029630     
 GROUPROTATION> Rotating group CH2CH32 by    -50.56178384477827     
Qu       4599 E=      -60.9134322571 steps=  238 RMS= 0.66414E-04 Markov E=    -60.91343198     t=      638.8
 GROUPROTATION> Rotating group COO by    -119.7728729333912     
 GROUPROTATION> Rotating group NH2 by     97.25779324551782     
 GROUPROTATION> Rotating group 2CH2CH3 by    -6.967331122432112     
Qu       4600 E=      -60.1815562028 steps=  211 RMS= 0.47998E-04 Markov E=    -60.91343226     t=      638.9
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -135.4131028893118     
 GROUPROTATION> Rotating group CH2CH31 by    -165.0654034569565     
Qu       4601 E=      -60.9983586267 steps=  295 RMS= 0.51995E-04 Markov E=    -60.18155620     t=      639.1
 GROUPROTATION> Rotating group NH2 by    -116.5414941757045     
 GROUPROTATION> Rotating group CH2CH31 by     10.55242025488655     
 GROUPROTATION> Rotating group CH2CH32 by     56.02750493953368     
Qu       4602 E=      -59.6268672363 steps=  218 RMS= 0.64368E-04 Markov E=    -60.99835863     t=      639.3
 GROUPROTATION> Rotating group COO by    -112.7286812196009     
 GROUPROTATION> Rotating group NH2 by    -43.84839199984822     
 GROUPROTATION> Rotating group AMIDE by    -40.69209295646552     
 GROUPROTATION> Rotating group CH2CH31 by    -129.5692101472031     
Qu       4603 E=      -59.5396255774 steps=  239 RMS= 0.80653E-04 Markov E=    -60.99835863     t=      639.4
 GROUPROTATION> Rotating group NH2 by     57.53716022524176     
 GROUPROTATION> Rotating group AMIDE by     119.0030289211000     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.3193901865579     
 GROUPROTATION> Rotating group O2CH2CH3 by     12.07450963573214     
Qu       4604 E=      -54.3973771951 steps=  291 RMS= 0.67456E-04 Markov E=    -59.53962558     t=      639.6
 GROUPROTATION> Rotating group AMIDE by     85.22006941560100     
 GROUPROTATION> Rotating group CH2CH32 by     63.43292114174660     
 GROUPROTATION> Rotating group 2CH2CH3 by    -21.94382164662724     
 GROUPROTATION> Rotating group O2CH2CH3 by     70.61578159436652     
Qu       4605 E=      -60.9183789045 steps=  282 RMS= 0.98666E-04 Markov E=    -59.53962558     t=      639.7
 GROUPROTATION> Rotating group COO by     9.923420163509725     
 GROUPROTATION> Rotating group NH2 by     89.30320079131907     
Qu       4606 E=      -60.5206919914 steps=  227 RMS= 0.56129E-04 Markov E=    -60.91837890     t=      639.8
 GROUPROTATION> Rotating group NH2 by     95.57259899375488     
 GROUPROTATION> Rotating group CH2CH31 by     25.34511769760432     
 GROUPROTATION> Rotating group CH2CH32 by     10.64775961323796     
 GROUPROTATION> Rotating group 2CH2CH3 by    -23.30878452707200     
Qu       4607 E=      -59.8402639320 steps=  250 RMS= 0.57999E-04 Markov E=    -60.52069199     t=      640.0
 GROUPROTATION> Rotating group COO by    -64.57094499154005     
 GROUPROTATION> Rotating group NH2 by     175.9068819259883     
 GROUPROTATION> Rotating group AMIDE by     170.8656722600311     
 GROUPROTATION> Rotating group CH2CH32 by     82.49103633376468     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.58508764112484     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.51087849108055     
Qu       4608 E=      -59.9411314164 steps=  283 RMS= 0.54892E-04 Markov E=    -59.84026393     t=      640.1
 GROUPROTATION> Rotating group COO by    -137.3955427880007     
 GROUPROTATION> Rotating group NH2 by     81.06962314885320     
 GROUPROTATION> Rotating group AMIDE by    -82.21022630259823     
 GROUPROTATION> Rotating group O2CH2CH3 by    -17.70889523608377     
Qu       4609 E=      -62.3247270505 steps=  286 RMS= 0.47708E-04 Markov E=    -59.94113142     t=      640.3
 GROUPROTATION> Rotating group O2CH2CH3 by     172.9165478473586     
Qu       4610 E=      -58.8492081078 steps=  239 RMS= 0.49156E-04 Markov E=    -62.32472705     t=      640.4
 GROUPROTATION> Rotating group COO by     39.05318847869071     
 GROUPROTATION> Rotating group AMIDE by     164.2040654172045     
 GROUPROTATION> Rotating group CH2CH31 by     52.08804782060000     
Qu       4611 E=      -60.0542937542 steps=  217 RMS= 0.58466E-04 Markov E=    -62.32472705     t=      640.6
 GROUPROTATION> Rotating group NH2 by    -49.49146220096296     
 GROUPROTATION> Rotating group AMIDE by    -7.203660409756187     
 GROUPROTATION> Rotating group CH2CH32 by    -64.60658768856700     
 GROUPROTATION> Rotating group 2CH2CH3 by     142.5633611682820     
Qu       4612 E=      -55.7297206536 steps=  271 RMS= 0.92911E-04 Markov E=    -60.05429375     t=      640.7
 GROUPROTATION> Rotating group COO by    -179.2580249963152     
 GROUPROTATION> Rotating group NH2 by    -59.54952230832414     
 GROUPROTATION> Rotating group CH2CH31 by    -20.29053637226961     
Qu       4613 E=      -59.9411313946 steps=  223 RMS= 0.95159E-04 Markov E=    -60.05429375     t=      640.8
 GROUPROTATION> Rotating group COO by    -4.884497324956238     
 GROUPROTATION> Rotating group NH2 by    -96.06526977649739     
Qu       4614 E=      -58.8495052964 steps=  203 RMS= 0.50835E-04 Markov E=    -59.94113139     t=      640.9
 GROUPROTATION> Rotating group NH2 by    -45.55843971187309     
 GROUPROTATION> Rotating group CH2CH32 by    -70.95451448524217     
Qu       4615 E=      -58.5719066445 steps=  224 RMS= 0.99717E-04 Markov E=    -58.84950530     t=      641.1
 GROUPROTATION> Rotating group CH2CH31 by     104.1973177558951     
 GROUPROTATION> Rotating group CH2CH32 by    -94.90128698436489     
Qu       4616 E=      -60.5535722413 steps=  223 RMS= 0.84216E-04 Markov E=    -58.57190664     t=      641.2
 GROUPROTATION> Rotating group O2CH2CH3 by    -171.9039706412147     
Qu       4617 E=      -56.6396801252 steps=  279 RMS= 0.57808E-04 Markov E=    -60.55357224     t=      641.3
 GROUPROTATION> Rotating group COO by     95.69754377430905     
 GROUPROTATION> Rotating group CH2CH31 by     34.69940365487375     
 GROUPROTATION> Rotating group 2CH2CH3 by    -70.69180258943111     
Qu       4618 E=      -60.5535716157 steps=  273 RMS= 0.84443E-04 Markov E=    -60.55357224     t=      641.5
 GROUPROTATION> Rotating group COO by     144.1724452192512     
 GROUPROTATION> Rotating group CH2CH32 by     51.94704773910701     
Qu       4619 E=      -60.5535721127 steps=  226 RMS= 0.57089E-04 Markov E=    -60.55357162     t=      641.6
 GROUPROTATION> Rotating group NH2 by    -150.9440924652561     
Qu       4620 E=      -61.7474180561 steps=  211 RMS= 0.62584E-04 Markov E=    -60.55357211     t=      641.7
 GROUPROTATION> Rotating group NH2 by    -116.4383552702952     
 GROUPROTATION> Rotating group CH2CH31 by     84.57558231876028     
Qu       4621 E=      -60.7794916338 steps=  225 RMS= 0.37439E-04 Markov E=    -61.74741806     t=      641.9
 GROUPROTATION> Rotating group COO by     113.3527394361014     
 GROUPROTATION> Rotating group CH2CH31 by    -25.52692343358704     
 GROUPROTATION> Rotating group CH2CH32 by     79.93226053255108     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.8874997258366     
Qu       4622 E=      -54.6387203973 steps=  258 RMS= 0.99072E-04 Markov E=    -60.77949163     t=      642.0
 GROUPROTATION> Rotating group COO by     110.6815021848964     
 GROUPROTATION> Rotating group NH2 by    -60.04905897602440     
 GROUPROTATION> Rotating group AMIDE by     167.6584448034968     
 GROUPROTATION> Rotating group CH2CH31 by    -104.8566119359653     
 GROUPROTATION> Rotating group CH2CH32 by    -15.24542459106122     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.64524010436985     
Qu       4623 E=      -63.0699752185 steps=  304 RMS= 0.95245E-04 Markov E=    -60.77949163     t=      642.2
 GROUPROTATION> Rotating group NH2 by     176.4097865312096     
 GROUPROTATION> Rotating group CH2CH32 by     35.85259560470062     
Qu       4624 E=      -64.2312206933 steps=  238 RMS= 0.62090E-04 Markov E=    -63.06997522     t=      642.3
 GROUPROTATION> Rotating group NH2 by     153.0781303177177     
 GROUPROTATION> Rotating group AMIDE by     165.3257774361082     
Qu       4625 E=      -61.7474176518 steps=  212 RMS= 0.52078E-04 Markov E=    -64.23122069     t=      642.4
 GROUPROTATION> Rotating group NH2 by     32.07902518197707     
 GROUPROTATION> Rotating group CH2CH32 by     105.6157988517506     
Qu       4626 E=      -63.1438184211 steps=  226 RMS= 0.84056E-04 Markov E=    -64.23122069     t=      642.6
 GROUPROTATION> Rotating group NH2 by     14.19107820417082     
 GROUPROTATION> Rotating group AMIDE by    -55.08337462749649     
 GROUPROTATION> Rotating group CH2CH32 by     151.1545348394739     
Qu       4627 E=      -63.1438184214 steps=  243 RMS= 0.81909E-04 Markov E=    -64.23122069     t=      642.7
 GROUPROTATION> Rotating group AMIDE by     89.57509282886988     
Qu       4628 E=      -64.2312206943 steps=  270 RMS= 0.48321E-04 Markov E=    -64.23122069     t=      642.8
 GROUPROTATION> Rotating group COO by     126.2409981517585     
 GROUPROTATION> Rotating group NH2 by     178.7562295052887     
 GROUPROTATION> Rotating group CH2CH31 by     105.9758211920752     
 GROUPROTATION> Rotating group 2CH2CH3 by    -36.21223812288699     
Qu       4629 E=      -63.0028011970 steps=  270 RMS= 0.47457E-04 Markov E=    -64.23122069     t=      643.0
 GROUPROTATION> Rotating group COO by     150.2629602202009     
 GROUPROTATION> Rotating group NH2 by     129.8058726674727     
Qu       4630 E=      -63.7701918068 steps=  224 RMS= 0.35299E-04 Markov E=    -64.23122069     t=      643.1
 GROUPROTATION> Rotating group COO by     54.89337027024765     
 GROUPROTATION> Rotating group NH2 by    -131.5646501758183     
 GROUPROTATION> Rotating group CH2CH31 by     136.3167487528632     
 GROUPROTATION> Rotating group CH2CH32 by    -42.46334287332342     
Qu       4631 E=      -63.4089889177 steps=  240 RMS= 0.68294E-04 Markov E=    -63.77019181     t=      643.3
 GROUPROTATION> Rotating group COO by     63.88534451893184     
 GROUPROTATION> Rotating group NH2 by     166.5115551485934     
 GROUPROTATION> Rotating group 2CH2CH3 by     88.97203698219293     
Qu       4632 E=      -61.2107973566 steps=  293 RMS= 0.70045E-04 Markov E=    -63.40898892     t=      643.4
 GROUPROTATION> Rotating group NH2 by     162.7232586263171     
 GROUPROTATION> Rotating group AMIDE by     116.1024994742421     
Qu       4633 E=      -58.0576311849 steps=  267 RMS= 0.60298E-04 Markov E=    -61.21079736     t=      643.6
 GROUPROTATION> Rotating group COO by     105.2174262457630     
Qu       4634 E=      -61.2107967773 steps=  221 RMS= 0.56245E-04 Markov E=    -61.21079736     t=      643.7
 GROUPROTATION> Rotating group COO by    -148.3027163705380     
 GROUPROTATION> Rotating group NH2 by     33.19114088209145     
 GROUPROTATION> Rotating group CH2CH31 by     123.8470386306742     
Qu       4635 E=      -61.5750238074 steps=  217 RMS= 0.90953E-04 Markov E=    -61.21079678     t=      643.8
 GROUPROTATION> Rotating group COO by     126.8701100963689     
 GROUPROTATION> Rotating group NH2 by     40.25282620364365     
Qu       4636 E=      -61.5750233918 steps=  209 RMS= 0.74160E-04 Markov E=    -61.57502381     t=      643.9
 GROUPROTATION> Rotating group COO by     145.7016284859859     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.0653678917482     
Qu       4637 E=      -63.1044423994 steps=  240 RMS= 0.44462E-04 Markov E=    -61.57502339     t=      644.1
 GROUPROTATION> Rotating group COO by    -35.33076821874513     
 GROUPROTATION> Rotating group AMIDE by    -60.89657938114328     
 GROUPROTATION> Rotating group O2CH2CH3 by    -146.4858317634953     
Qu       4638 E=      -59.3386413470 steps=  285 RMS= 0.86264E-04 Markov E=    -63.10444240     t=      644.2
 GROUPROTATION> Rotating group COO by    -75.47114669804621     
 GROUPROTATION> Rotating group NH2 by    -129.4947849999743     
 GROUPROTATION> Rotating group AMIDE by     33.57605987721688     
 GROUPROTATION> Rotating group CH2CH31 by     104.7151249148678     
Qu       4639 E=      -64.2312211447 steps=  257 RMS= 0.94723E-04 Markov E=    -63.10444240     t=      644.4
 GROUPROTATION> Rotating group COO by    -57.06215298605315     
 GROUPROTATION> Rotating group AMIDE by    -164.9279574372734     
 GROUPROTATION> Rotating group CH2CH31 by    -177.0308694960450     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.1459078037424     
Qu       4640 E=      -58.3276229682 steps=  215 RMS= 0.65476E-04 Markov E=    -64.23122114     t=      644.5
 GROUPROTATION> Rotating group NH2 by     164.9798380082493     
 GROUPROTATION> Rotating group AMIDE by     2.222793361787954     
 GROUPROTATION> Rotating group CH2CH32 by    -100.5013889289798     
Qu       4641 E=      -60.6642532284 steps=  220 RMS= 0.61311E-04 Markov E=    -64.23122114     t=      644.6
 GROUPROTATION> Rotating group COO by    -5.374141612949161     
 GROUPROTATION> Rotating group O2CH2CH3 by     58.29133268815173     
Qu       4642 E=      -64.2312211109 steps=  252 RMS= 0.74801E-04 Markov E=    -64.23122114     t=      644.8
 GROUPROTATION> Rotating group COO by    -127.8430298872708     
 GROUPROTATION> Rotating group NH2 by    -82.38437415435223     
 GROUPROTATION> Rotating group CH2CH31 by     91.54490548074298     
 GROUPROTATION> Rotating group CH2CH32 by     129.2322447406572     
Qu       4643 E=      -59.6733792653 steps=  275 RMS= 0.95819E-04 Markov E=    -64.23122111     t=      644.9
 GROUPROTATION> Rotating group COO by    -131.8927353250882     
 GROUPROTATION> Rotating group NH2 by    -26.69699774438822     
 GROUPROTATION> Rotating group CH2CH32 by    -137.8716660157093     
 GROUPROTATION> Rotating group 2CH2CH3 by    -56.88057730293934     
Qu       4644 E=      -61.0995695482 steps=  292 RMS= 0.54032E-04 Markov E=    -64.23122111     t=      645.1
 GROUPROTATION> Rotating group COO by    -44.91781414102010     
 GROUPROTATION> Rotating group NH2 by    -38.57505574111384     
 GROUPROTATION> Rotating group CH2CH31 by     174.4756765076734     
 GROUPROTATION> Rotating group O2CH2CH3 by    -69.46687961090089     
Qu       4645 E=      -63.4089889165 steps=  292 RMS= 0.91814E-04 Markov E=    -64.23122111     t=      645.2
 GROUPROTATION> Rotating group COO by     94.85596326815347     
 GROUPROTATION> Rotating group NH2 by     65.90486990862512     
 GROUPROTATION> Rotating group AMIDE by     20.19346550917768     
 GROUPROTATION> Rotating group 2CH2CH3 by    -110.3656242303436     
Qu       4646 E=      -58.4418357596 steps=  233 RMS= 0.72476E-04 Markov E=    -64.23122111     t=      645.4
 GROUPROTATION> Rotating group COO by    -153.4669139550604     
 GROUPROTATION> Rotating group 2CH2CH3 by     60.16492219491930     
 GROUPROTATION> Rotating group O2CH2CH3 by    -24.26447214859307     
Qu       4647 E=      -64.2312206936 steps=  253 RMS= 0.69475E-04 Markov E=    -64.23122111     t=      645.5
 GROUPROTATION> Rotating group COO by     145.8379001487668     
 GROUPROTATION> Rotating group NH2 by     83.74193354399027     
 GROUPROTATION> Rotating group CH2CH31 by     104.7287233896083     
 GROUPROTATION> Rotating group 2CH2CH3 by     88.71228207649531     
Qu       4648 E=      -61.2107973572 steps=  292 RMS= 0.49120E-04 Markov E=    -64.23122069     t=      645.7
 GROUPROTATION> Rotating group AMIDE by     56.63857375879838     
Qu       4649 E=      -64.2312206937 steps=  243 RMS= 0.82429E-04 Markov E=    -64.23122069     t=      645.8
 GROUPROTATION> Rotating group NH2 by    -50.13040224551765     
 GROUPROTATION> Rotating group CH2CH31 by     148.8018772411416     
Qu       4650 E=      -63.4089884988 steps=  230 RMS= 0.31672E-04 Markov E=    -64.23122069     t=      645.9
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -148.6195911806583     
 GROUPROTATION> Rotating group NH2 by    -6.852972711779888     
 GROUPROTATION> Rotating group CH2CH32 by     76.75902034386777     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.41280568159592     
 GROUPROTATION> Rotating group O2CH2CH3 by    -129.5575782763942     
Qu       4651 E=      -60.1718093178 steps=  250 RMS= 0.89728E-04 Markov E=    -64.23122069     t=      646.1
 GROUPROTATION> Rotating group COO by    -109.2458437835581     
 GROUPROTATION> Rotating group NH2 by     74.82044244084807     
 GROUPROTATION> Rotating group AMIDE by    -29.60498738287964     
 GROUPROTATION> Rotating group O2CH2CH3 by    -63.96950534368491     
Qu       4652 E=      -64.2312211423 steps=  270 RMS= 0.73795E-04 Markov E=    -64.23122069     t=      646.2
 GROUPROTATION> Rotating group COO by    -178.6174996956581     
 GROUPROTATION> Rotating group NH2 by     89.42100193172305     
 GROUPROTATION> Rotating group AMIDE by    -121.4041024743100     
 GROUPROTATION> Rotating group CH2CH32 by    -136.9264714379659     
Qu       4653 E=      -58.6062562219 steps=  292 RMS= 0.55881E-04 Markov E=    -64.23122114     t=      646.4
 GROUPROTATION> Rotating group 2CH2CH3 by     74.33167844943294     
Qu       4654 E=      -61.7301842676 steps=  311 RMS= 0.84252E-04 Markov E=    -64.23122114     t=      646.6
 GROUPROTATION> Rotating group COO by     148.9111336257156     
 GROUPROTATION> Rotating group NH2 by     143.9913130743460     
 GROUPROTATION> Rotating group O2CH2CH3 by    -47.98600651121498     
Qu       4655 E=      -63.7701915006 steps=  288 RMS= 0.51755E-04 Markov E=    -61.73018427     t=      646.7
 GROUPROTATION> Rotating group COO by    -122.8283475364833     
 GROUPROTATION> Rotating group NH2 by    -157.9149345815085     
 GROUPROTATION> Rotating group AMIDE by     155.0464276469098     
 GROUPROTATION> Rotating group CH2CH31 by     164.1746710897787     
Qu       4656 E=      -60.7794914348 steps=  225 RMS= 0.69744E-04 Markov E=    -63.77019150     t=      646.9
 GROUPROTATION> Rotating group COO by    -98.54655557769277     
 GROUPROTATION> Rotating group NH2 by     54.83444809296113     
 GROUPROTATION> Rotating group CH2CH31 by    -32.66052798732395     
 GROUPROTATION> Rotating group CH2CH32 by     27.54548405485879     
Qu       4657 E=      -63.7701918476 steps=  236 RMS= 0.74074E-04 Markov E=    -63.77019150     t=      647.0
 GROUPROTATION> Rotating group COO by    -68.26569356506543     
 GROUPROTATION> Rotating group AMIDE by    -178.8326899892156     
 GROUPROTATION> Rotating group CH2CH31 by     154.3116144818158     
 GROUPROTATION> Rotating group CH2CH32 by     178.8916256097161     
Qu       4658 E=      -60.2314911066 steps=  236 RMS= 0.42225E-04 Markov E=    -63.77019185     t=      647.1
 GROUPROTATION> Rotating group COO by     11.99725642345001     
 GROUPROTATION> Rotating group NH2 by     74.17730482097444     
 GROUPROTATION> Rotating group CH2CH31 by    -2.460593629577463     
 GROUPROTATION> Rotating group CH2CH32 by    -23.89665574647148     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.95860756083944     
Qu       4659 E=      -63.0699757671 steps=  330 RMS= 0.58588E-04 Markov E=    -63.77019185     t=      647.3
 GROUPROTATION> Rotating group NH2 by     25.55559455818403     
 GROUPROTATION> Rotating group AMIDE by    -138.8496238091124     
 GROUPROTATION> Rotating group CH2CH32 by     143.6922379717676     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.89992675419642     
 GROUPROTATION> Rotating group O2CH2CH3 by    -10.68671306577795     
Qu       4660 E=      -59.4929541751 steps=  271 RMS= 0.85636E-04 Markov E=    -63.06997577     t=      647.5
 GROUPROTATION> Rotating group NH2 by    -1.535796185199794     
 GROUPROTATION> Rotating group CH2CH31 by    -128.9652698406895     
Qu       4661 E=      -62.4392340602 steps=  230 RMS= 0.36685E-04 Markov E=    -63.06997577     t=      647.6
 GROUPROTATION> Rotating group NH2 by     38.33473788288141     
 GROUPROTATION> Rotating group AMIDE by    -156.9045074883368     
 GROUPROTATION> Rotating group CH2CH31 by    -174.5546986639110     
 GROUPROTATION> Rotating group 2CH2CH3 by     82.56619897495065     
Qu       4662 E=      -58.1222302668 steps=  271 RMS= 0.62694E-04 Markov E=    -62.43923406     t=      647.8
 GROUPROTATION> Rotating group AMIDE by    -7.513889804263290     
 GROUPROTATION> Rotating group O2CH2CH3 by     97.77162327121279     
Qu       4663 E=      -61.1557301481 steps=  281 RMS= 0.52593E-04 Markov E=    -62.43923406     t=      647.9
 GROUPROTATION> Rotating group COO by    -67.12527496769376     
 GROUPROTATION> Rotating group CH2CH32 by    -39.67125628448152     
Qu       4664 E=      -62.4392339094 steps=  227 RMS= 0.95822E-04 Markov E=    -62.43923406     t=      648.0
 GROUPROTATION> Rotating group AMIDE by    -87.09240339985539     
Qu       4665 E=      -62.4392340603 steps=  264 RMS= 0.19384E-04 Markov E=    -62.43923391     t=      648.2
 GROUPROTATION> Rotating group NH2 by     37.02117902071646     
 GROUPROTATION> Rotating group AMIDE by     26.28357458527320     
 GROUPROTATION> Rotating group CH2CH31 by    -17.91694531343425     
 GROUPROTATION> Rotating group CH2CH32 by     85.03493337082735     
 GROUPROTATION> Rotating group 2CH2CH3 by     170.0659736234803     
Qu       4666 E=      -59.5808090770 steps=  332 RMS= 0.94245E-04 Markov E=    -62.43923406     t=      648.4
 GROUPROTATION> Rotating group NH2 by     76.84485077601629     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.9077925614123     
Qu       4667 E=      -61.9716890385 steps=  262 RMS= 0.82499E-04 Markov E=    -62.43923406     t=      648.5
 GROUPROTATION> Rotating group COO by    -26.02538431612979     
 GROUPROTATION> Rotating group AMIDE by    -75.97313057151003     
 GROUPROTATION> Rotating group CH2CH31 by    -85.04862570249958     
 GROUPROTATION> Rotating group O2CH2CH3 by     84.00410580296165     
Qu       4668 E=      -60.7794910828 steps=  277 RMS= 0.96265E-04 Markov E=    -61.97168904     t=      648.7
 GROUPROTATION> Rotating group COO by    -159.8396597908649     
 GROUPROTATION> Rotating group AMIDE by     79.45522110377499     
 GROUPROTATION> Rotating group 2CH2CH3 by    -32.50672911016073     
Qu       4669 E=      -61.9716884196 steps=  257 RMS= 0.62069E-04 Markov E=    -61.97168904     t=      648.8
 GROUPROTATION> Rotating group COO by     154.5643917914184     
 GROUPROTATION> Rotating group NH2 by     168.4388518748798     
 GROUPROTATION> Rotating group AMIDE by     28.75956061251813     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.2151454214473     
Qu       4670 E=      -60.1873813701 steps=  228 RMS= 0.86903E-04 Markov E=    -61.97168842     t=      649.0
 GROUPROTATION> Rotating group AMIDE by     166.9265521314572     
 GROUPROTATION> Rotating group CH2CH31 by    -100.1265170160098     
Qu       4671 E=      -60.7794911123 steps=  242 RMS= 0.21820E-04 Markov E=    -61.97168842     t=      649.1
 GROUPROTATION> Rotating group NH2 by    -17.69382185751243     
Qu       4672 E=      -61.9716882130 steps=  202 RMS= 0.85182E-04 Markov E=    -61.97168842     t=      649.2
 GROUPROTATION> Rotating group COO by    -125.6325797241154     
 GROUPROTATION> Rotating group NH2 by     111.3186407933906     
 GROUPROTATION> Rotating group 2CH2CH3 by    -28.53675672346299     
Qu       4673 E=      -61.5163222438 steps=  245 RMS= 0.47366E-04 Markov E=    -61.97168821     t=      649.3
 GROUPROTATION> Rotating group COO by     152.0120368230418     
 GROUPROTATION> Rotating group AMIDE by     75.40359205707254     
 GROUPROTATION> Rotating group CH2CH31 by     179.4204022231407     
Qu       4674 E=      -64.2312211453 steps=  279 RMS= 0.81019E-04 Markov E=    -61.97168821     t=      649.5
 GROUPROTATION> Rotating group COO by    -105.1144058294474     
 GROUPROTATION> Rotating group 2CH2CH3 by    -59.64513768751581     
Qu       4675 E=      -64.2312206926 steps=  287 RMS= 0.93299E-04 Markov E=    -64.23122115     t=      649.6
 GROUPROTATION> Rotating group COO by    -159.0212109213037     
Qu       4676 E=      -64.2312201594 steps=  180 RMS= 0.95049E-04 Markov E=    -64.23122069     t=      649.7
 GROUPROTATION> Rotating group COO by     139.5631711585665     
Qu       4677 E=      -64.2312199663 steps=  187 RMS= 0.89516E-04 Markov E=    -64.23122016     t=      649.8
 GROUPROTATION> Rotating group COO by    -41.21785046295351     
 GROUPROTATION> Rotating group NH2 by    -128.1105801830459     
Qu       4678 E=      -63.0699740485 steps=  202 RMS= 0.56522E-04 Markov E=    -64.23121997     t=      650.0
 GROUPROTATION> Rotating group COO by    -3.342866913906573     
 GROUPROTATION> Rotating group NH2 by     115.9524170749116     
 GROUPROTATION> Rotating group CH2CH31 by     150.6705138380602     
Qu       4679 E=      -63.0028008780 steps=  232 RMS= 0.52330E-04 Markov E=    -64.23121997     t=      650.1
 GROUPROTATION> Rotating group COO by     179.1151414934497     
 GROUPROTATION> Rotating group NH2 by    -152.7490168285862     
 GROUPROTATION> Rotating group AMIDE by     146.2867747876900     
 GROUPROTATION> Rotating group CH2CH31 by     173.2251144792705     
 GROUPROTATION> Rotating group CH2CH32 by    -126.6554267683565     
Qu       4680 E=      -57.8939642732 steps=  238 RMS= 0.69685E-04 Markov E=    -63.00280088     t=      650.2
Qu       4681 E=      -63.0028008780 steps=    0 RMS= 0.52330E-04 Markov E=    -63.00280088     t=      650.2
 GROUPROTATION> Rotating group CH2CH32 by    -99.91901528050037     
Qu       4682 E=      -62.3814035098 steps=  220 RMS= 0.63630E-04 Markov E=    -63.00280088     t=      650.3
 GROUPROTATION> Rotating group COO by    -99.27893234809061     
 GROUPROTATION> Rotating group CH2CH32 by    -5.970908841243425     
Qu       4683 E=      -63.0028011115 steps=  237 RMS= 0.61463E-04 Markov E=    -63.00280088     t=      650.5
 GROUPROTATION> Rotating group COO by    -9.832755144494259     
Qu       4684 E=      -63.0028010638 steps=  188 RMS= 0.92457E-04 Markov E=    -63.00280111     t=      650.6
 GROUPROTATION> Rotating group COO by    -90.09966826895283     
 GROUPROTATION> Rotating group NH2 by    -30.30772631408182     
 GROUPROTATION> Rotating group AMIDE by    -128.5227086283399     
 GROUPROTATION> Rotating group CH2CH32 by    -10.56788354342219     
Qu       4685 E=      -60.8842941092 steps=  250 RMS= 0.93800E-04 Markov E=    -63.00280106     t=      650.7
 GROUPROTATION> Rotating group NH2 by    -177.9397922409992     
 GROUPROTATION> Rotating group CH2CH32 by     48.34036533036082     
Qu       4686 E=      -63.4089889170 steps=  264 RMS= 0.91359E-04 Markov E=    -63.00280106     t=      650.9
 GROUPROTATION> Rotating group AMIDE by    -120.6672482255844     
 GROUPROTATION> Rotating group CH2CH32 by     90.29145992585100     
 GROUPROTATION> Rotating group O2CH2CH3 by    -65.40706617726779     
Qu       4687 E=      -58.1274028435 steps=  290 RMS= 0.55303E-04 Markov E=    -63.40898892     t=      651.0
 GROUPROTATION> Rotating group NH2 by    -139.4297167424492     
Qu       4688 E=      -62.3109246508 steps=  272 RMS= 0.93434E-04 Markov E=    -63.40898892     t=      651.2
 GROUPROTATION> Rotating group CH2CH31 by    -116.7239154816089     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.86830992806038     
Qu       4689 E=      -61.7301842668 steps=  238 RMS= 0.68062E-04 Markov E=    -63.40898892     t=      651.3
 GROUPROTATION> Rotating group COO by    -102.0235040695702     
 GROUPROTATION> Rotating group NH2 by     77.35794370559306     
 GROUPROTATION> Rotating group CH2CH32 by     174.7366209014790     
Qu       4690 E=      -62.3814035103 steps=  273 RMS= 0.50768E-04 Markov E=    -63.40898892     t=      651.5
 GROUPROTATION> Rotating group CH2CH32 by     103.5801254720783     
Qu       4691 E=      -63.0028008779 steps=  226 RMS= 0.59714E-04 Markov E=    -62.38140351     t=      651.6
 GROUPROTATION> Rotating group COO by    -117.7914034837236     
 GROUPROTATION> Rotating group NH2 by     29.78235314069187     
 GROUPROTATION> Rotating group AMIDE by     67.30504600210277     
 GROUPROTATION> Rotating group CH2CH32 by     67.45906470488183     
Qu       4692 E=      -60.3542078704 steps=  254 RMS= 0.57117E-04 Markov E=    -63.00280088     t=      651.7
 GROUPROTATION> Rotating group NH2 by    -125.7221396611690     
Qu       4693 E=      -63.4089884990 steps=  245 RMS= 0.12649E-04 Markov E=    -63.00280088     t=      651.9
 GROUPROTATION> Rotating group NH2 by     82.47809451907669     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.6207668845104     
Qu       4694 E=      -59.0270916739 steps=  248 RMS= 0.81534E-04 Markov E=    -63.40898850     t=      652.0
 GROUPROTATION> Rotating group NH2 by     75.00102404079087     
 GROUPROTATION> Rotating group CH2CH31 by     2.189222359942291     
 GROUPROTATION> Rotating group 2CH2CH3 by     102.5454395921008     
Qu       4695 E=      -61.2107968611 steps=  280 RMS= 0.78344E-04 Markov E=    -63.40898850     t=      652.2
 GROUPROTATION> Rotating group COO by    -118.8335726519363     
 GROUPROTATION> Rotating group CH2CH32 by    -82.35482069196298     
Qu       4696 E=      -62.7610914245 steps=  227 RMS= 0.49648E-04 Markov E=    -63.40898850     t=      652.3
 GROUPROTATION> Rotating group COO by     103.7610940017088     
 GROUPROTATION> Rotating group NH2 by     152.3911123628817     
 GROUPROTATION> Rotating group O2CH2CH3 by    -13.54815610864292     
Qu       4697 E=      -62.3814035010 steps=  235 RMS= 0.37112E-04 Markov E=    -62.76109142     t=      652.4
 GROUPROTATION> Rotating group COO by     147.7788279507149     
 GROUPROTATION> Rotating group NH2 by    -100.4529336017231     
 GROUPROTATION> Rotating group CH2CH31 by    -43.69060197195026     
 GROUPROTATION> Rotating group CH2CH32 by     137.7270022453278     
Qu       4698 E=      -63.4089889180 steps=  257 RMS= 0.30107E-04 Markov E=    -62.38140350     t=      652.6
 GROUPROTATION> Rotating group NH2 by     146.8577082487507     
 GROUPROTATION> Rotating group O2CH2CH3 by     155.1516149500424     
Qu       4699 E=      -60.7409320293 steps=  230 RMS= 0.78734E-04 Markov E=    -63.40898892     t=      652.7
 GROUPROTATION> Rotating group NH2 by     45.07522341189539     
 GROUPROTATION> Rotating group AMIDE by     6.354356759406956     
 GROUPROTATION> Rotating group CH2CH31 by     98.98943314144417     
 GROUPROTATION> Rotating group 2CH2CH3 by    -30.93948888490094     
Qu       4700 E=      -61.9716890869 steps=  233 RMS= 0.97506E-05 Markov E=    -63.40898892     t=      652.8
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     44.61880654023489     
 GROUPROTATION> Rotating group CH2CH31 by     34.78536089619387     
 GROUPROTATION> Rotating group CH2CH32 by     121.7172391087043     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.88644788457681     
 GROUPROTATION> Rotating group O2CH2CH3 by    -56.97977389370953     
Qu       4701 E=      -57.2952135577 steps=  268 RMS= 0.44069E-04 Markov E=    -63.40898892     t=      653.0
 GROUPROTATION> Rotating group COO by    -57.42941597164442     
 GROUPROTATION> Rotating group AMIDE by     163.8224276509563     
Qu       4702 E=      -60.7794915414 steps=  233 RMS= 0.53998E-04 Markov E=    -63.40898892     t=      653.2
 GROUPROTATION> Rotating group COO by     161.8417826522060     
 GROUPROTATION> Rotating group O2CH2CH3 by    -27.95579799774837     
Qu       4703 E=      -63.4089884980 steps=  242 RMS= 0.60918E-04 Markov E=    -63.40898892     t=      653.3
 GROUPROTATION> Rotating group NH2 by     157.6304443880695     
 GROUPROTATION> Rotating group AMIDE by     33.25198353396576     
Qu       4704 E=      -63.0028008787 steps=  227 RMS= 0.44491E-04 Markov E=    -63.40898850     t=      653.4
 GROUPROTATION> Rotating group COO by    -90.98702019117320     
 GROUPROTATION> Rotating group NH2 by     164.2823508868678     
 GROUPROTATION> Rotating group AMIDE by    -156.2665203240531     
 GROUPROTATION> Rotating group 2CH2CH3 by    -73.88303519163658     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.565270018269262     
Qu       4705 E=      -59.6668958370 steps=  309 RMS= 0.41634E-04 Markov E=    -63.00280088     t=      653.6
 GROUPROTATION> Rotating group COO by    -48.85502173958764     
 GROUPROTATION> Rotating group 2CH2CH3 by    -176.3778178213312     
Qu       4706 E=      -59.0270916745 steps=  228 RMS= 0.39014E-04 Markov E=    -63.00280088     t=      653.7
 GROUPROTATION> Rotating group COO by    -46.73790140063656     
 GROUPROTATION> Rotating group NH2 by    -165.4659028124788     
 GROUPROTATION> Rotating group CH2CH31 by     47.46177932386246     
 GROUPROTATION> Rotating group O2CH2CH3 by    -57.95174841897706     
Qu       4707 E=      -63.4089884987 steps=  282 RMS= 0.42918E-04 Markov E=    -63.00280088     t=      653.9
 GROUPROTATION> Rotating group NH2 by     155.2821777791131     
 GROUPROTATION> Rotating group 2CH2CH3 by     72.08068226046863     
 GROUPROTATION> Rotating group O2CH2CH3 by    -146.4096019081494     
Qu       4708 E=      -59.3386408933 steps=  281 RMS= 0.66537E-04 Markov E=    -63.40898850     t=      654.0
 GROUPROTATION> Rotating group COO by    -169.0951694007371     
 GROUPROTATION> Rotating group NH2 by    -149.5900866472317     
 GROUPROTATION> Rotating group CH2CH31 by     16.85653973329849     
Qu       4709 E=      -62.3109246515 steps=  264 RMS= 0.31317E-04 Markov E=    -63.40898850     t=      654.2
 GROUPROTATION> Rotating group COO by     58.82291666304889     
 GROUPROTATION> Rotating group NH2 by     82.01854786312562     
 GROUPROTATION> Rotating group AMIDE by     93.41135954094514     
 GROUPROTATION> Rotating group CH2CH31 by    -73.85099903092424     
 GROUPROTATION> Rotating group CH2CH32 by    -77.90389792443054     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.719956443314892     
Qu       4710 E=      -58.5091750192 steps=  265 RMS= 0.34251E-04 Markov E=    -62.31092465     t=      654.3
 GROUPROTATION> Rotating group AMIDE by    -88.44208186570400     
Qu       4711 E=      -62.3109246514 steps=  284 RMS= 0.47170E-04 Markov E=    -62.31092465     t=      654.5
 GROUPROTATION> Rotating group NH2 by    -21.74246690459034     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.17424480837533     
Qu       4712 E=      -59.9380272334 steps=  376 RMS= 0.62019E-04 Markov E=    -62.31092465     t=      654.7
 GROUPROTATION> Rotating group COO by    -135.7225001320658     
 GROUPROTATION> Rotating group AMIDE by    -63.54819171141668     
 GROUPROTATION> Rotating group CH2CH31 by    -57.32261432421308     
Qu       4713 E=      -59.9380268104 steps=  254 RMS= 0.34116E-04 Markov E=    -59.93802723     t=      654.9
 GROUPROTATION> Rotating group COO by     170.5521547666443     
 GROUPROTATION> Rotating group NH2 by    -69.53009798369168     
 GROUPROTATION> Rotating group AMIDE by     68.75834338963440     
 GROUPROTATION> Rotating group CH2CH31 by     155.1961999401971     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.4602363788811     
Qu       4714 E=      -61.5163222438 steps=  263 RMS= 0.60680E-04 Markov E=    -59.93802681     t=      655.0
 GROUPROTATION> Rotating group COO by     67.41772578711517     
 GROUPROTATION> Rotating group AMIDE by     12.01506687994672     
Qu       4715 E=      -61.5163222443 steps=  236 RMS= 0.30860E-04 Markov E=    -61.51632224     t=      655.2
 GROUPROTATION> Rotating group COO by     23.68579544613825     
 GROUPROTATION> Rotating group NH2 by    -137.4261485237931     
Qu       4716 E=      -61.9716890865 steps=  243 RMS= 0.32075E-04 Markov E=    -61.51632224     t=      655.3
 GROUPROTATION> Rotating group COO by    -46.71426269617557     
 GROUPROTATION> Rotating group NH2 by     158.2664257714548     
 GROUPROTATION> Rotating group CH2CH31 by    -90.17922764300985     
Qu       4717 E=      -63.0028011966 steps=  246 RMS= 0.76092E-04 Markov E=    -61.97168909     t=      655.4
 GROUPROTATION> Rotating group COO by    -33.20158610032363     
 GROUPROTATION> Rotating group AMIDE by    -136.4340371052560     
 GROUPROTATION> Rotating group CH2CH31 by    -152.4916908978977     
 GROUPROTATION> Rotating group CH2CH32 by     160.9662167314711     
 GROUPROTATION> Rotating group O2CH2CH3 by     125.9628712652960     
Qu       4718 E=      -59.2154245972 steps=  315 RMS= 0.79596E-04 Markov E=    -63.00280120     t=      655.6
 GROUPROTATION> Rotating group COO by    -176.2411463405717     
 GROUPROTATION> Rotating group NH2 by    -38.67589723139967     
 GROUPROTATION> Rotating group 2CH2CH3 by     18.62313700127986     
Qu       4719 E=      -63.0028008786 steps=  218 RMS= 0.68917E-04 Markov E=    -63.00280120     t=      655.7
 GROUPROTATION> Rotating group COO by    -141.9742790921359     
 GROUPROTATION> Rotating group NH2 by    -90.41840145630933     
 GROUPROTATION> Rotating group CH2CH32 by    -140.3637295894094     
Qu       4720 E=      -62.7610914330 steps=  239 RMS= 0.53345E-04 Markov E=    -63.00280088     t=      655.9
 GROUPROTATION> Rotating group NH2 by    -176.6808216208638     
 GROUPROTATION> Rotating group CH2CH31 by    -157.7754636257333     
 GROUPROTATION> Rotating group CH2CH32 by     177.3569679025319     
 GROUPROTATION> Rotating group 2CH2CH3 by     48.97929731037365     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.22795897255574     
Qu       4721 E=      -61.7474409922 steps=  235 RMS= 0.58722E-04 Markov E=    -63.00280088     t=      656.0
 GROUPROTATION> Rotating group COO by     72.82033762811483     
 GROUPROTATION> Rotating group NH2 by    -80.34795532114235     
 GROUPROTATION> Rotating group AMIDE by     178.5743790371256     
 GROUPROTATION> Rotating group CH2CH31 by    -100.3125865166290     
 GROUPROTATION> Rotating group CH2CH32 by    -82.12368275962623     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.8348787088765     
 GROUPROTATION> Rotating group O2CH2CH3 by    -76.13091017778656     
Qu       4722 E=      -58.5091744330 steps=  350 RMS= 0.68464E-04 Markov E=    -63.00280088     t=      656.2
 GROUPROTATION> Rotating group COO by    -23.50881146563234     
 GROUPROTATION> Rotating group NH2 by    -19.34612809994605     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.2345503597972     
Qu       4723 E=      -59.0270916745 steps=  255 RMS= 0.46974E-04 Markov E=    -63.00280088     t=      656.3
 GROUPROTATION> Rotating group NH2 by     29.99018094767427     
Qu       4724 E=      -63.0028006450 steps=  210 RMS= 0.71997E-04 Markov E=    -63.00280088     t=      656.5
 GROUPROTATION> Rotating group COO by     1.353219274188078     
 GROUPROTATION> Rotating group NH2 by    -42.83183881391027     
 GROUPROTATION> Rotating group AMIDE by     81.59869768979868     
 GROUPROTATION> Rotating group O2CH2CH3 by    -150.0475451482512     
Qu       4725 E=      -57.4303743325 steps=  290 RMS= 0.69072E-04 Markov E=    -63.00280064     t=      656.6
 GROUPROTATION> Rotating group COO by    -79.60469622166440     
 GROUPROTATION> Rotating group NH2 by     138.5009816484655     
 GROUPROTATION> Rotating group AMIDE by    -27.40897885058285     
 GROUPROTATION> Rotating group 2CH2CH3 by     145.1104762470438     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.56033658819020     
Qu       4726 E=      -59.5945986134 steps=  384 RMS= 0.79442E-04 Markov E=    -63.00280064     t=      656.9
 GROUPROTATION> Rotating group COO by    -26.06837917075691     
 GROUPROTATION> Rotating group AMIDE by     137.0046615399379     
 GROUPROTATION> Rotating group CH2CH32 by     122.0081437729554     
 GROUPROTATION> Rotating group O2CH2CH3 by    -130.5187700253221     
Qu       4727 E=      -56.0916994447 steps=  246 RMS= 0.74423E-04 Markov E=    -63.00280064     t=      657.0
 GROUPROTATION> Rotating group COO by     46.22020341755476     
 GROUPROTATION> Rotating group NH2 by    -38.28096242411267     
 GROUPROTATION> Rotating group AMIDE by     154.4649549830228     
 GROUPROTATION> Rotating group CH2CH31 by     118.5448345935288     
 GROUPROTATION> Rotating group CH2CH32 by     1.512627420276287     
Qu       4728 E=      -60.7889970578 steps=  231 RMS= 0.79942E-04 Markov E=    -63.00280064     t=      657.1
 GROUPROTATION> Rotating group COO by     82.65522330641940     
 GROUPROTATION> Rotating group NH2 by    -133.6823792506437     
 GROUPROTATION> Rotating group AMIDE by    -173.2207821063419     
 GROUPROTATION> Rotating group CH2CH31 by    -54.22829805483683     
Qu       4729 E=      -60.7794910916 steps=  234 RMS= 0.68843E-04 Markov E=    -63.00280064     t=      657.2
 GROUPROTATION> Rotating group COO by    -78.65378759075189     
 GROUPROTATION> Rotating group AMIDE by    -72.91120822550832     
 GROUPROTATION> Rotating group CH2CH31 by    -134.6564731093805     
Qu       4730 E=      -63.7701914434 steps=  254 RMS= 0.43486E-04 Markov E=    -63.00280064     t=      657.4
 GROUPROTATION> Rotating group AMIDE by     155.1538467330030     
 GROUPROTATION> Rotating group O2CH2CH3 by     142.3368098655801     
Qu       4731 E=      -59.2814572444 steps=  264 RMS= 0.52953E-04 Markov E=    -63.77019144     t=      657.5
 GROUPROTATION> Rotating group COO by     72.66171083387688     
 GROUPROTATION> Rotating group NH2 by    -51.29450873254328     
 GROUPROTATION> Rotating group AMIDE by    -140.2269470619694     
 GROUPROTATION> Rotating group CH2CH32 by     39.72502520988223     
 GROUPROTATION> Rotating group O2CH2CH3 by    -39.40523061480317     
Qu       4732 E=      -61.7474176860 steps=  267 RMS= 0.79742E-04 Markov E=    -63.77019144     t=      657.7
 GROUPROTATION> Rotating group COO by     116.9807514272044     
 GROUPROTATION> Rotating group NH2 by     161.5291351986630     
 GROUPROTATION> Rotating group AMIDE by    -41.67936071011376     
 GROUPROTATION> Rotating group CH2CH32 by     162.0978924797198     
 GROUPROTATION> Rotating group 2CH2CH3 by     128.5537107068377     
Qu       4733 E=      -58.8174916126 steps=  258 RMS= 0.94959E-04 Markov E=    -63.77019144     t=      657.8
 GROUPROTATION> Rotating group COO by    -70.86467846199656     
 GROUPROTATION> Rotating group NH2 by    -98.91527856315791     
 GROUPROTATION> Rotating group CH2CH32 by     120.9745016569410     
 GROUPROTATION> Rotating group 2CH2CH3 by    -112.7653695886756     
Qu       4734 E=      -59.0136712988 steps=  237 RMS= 0.25264E-04 Markov E=    -63.77019144     t=      658.0
 GROUPROTATION> Rotating group COO by     58.74681970027115     
 GROUPROTATION> Rotating group NH2 by     133.2941113029885     
 GROUPROTATION> Rotating group CH2CH32 by    -3.610183559750028     
 GROUPROTATION> Rotating group O2CH2CH3 by    -140.7205553647861     
Qu       4735 E=      -60.5499826752 steps=  245 RMS= 0.59436E-04 Markov E=    -63.77019144     t=      658.1
 GROUPROTATION> Rotating group COO by    -55.32313242080041     
 GROUPROTATION> Rotating group AMIDE by    -21.00789300216722     
 GROUPROTATION> Rotating group CH2CH31 by    -25.78497238072060     
 GROUPROTATION> Rotating group CH2CH32 by     101.2921144858668     
 GROUPROTATION> Rotating group 2CH2CH3 by     145.3108677914276     
Qu       4736 E=      -58.6160889449 steps=  234 RMS= 0.73223E-04 Markov E=    -60.54998268     t=      658.2
 GROUPROTATION> Rotating group COO by     142.0628533941310     
 GROUPROTATION> Rotating group NH2 by     178.7525970121626     
 GROUPROTATION> Rotating group AMIDE by    -100.9540644879113     
 GROUPROTATION> Rotating group CH2CH31 by    -80.79527914371610     
Qu       4737 E=      -56.1295969083 steps=  264 RMS= 0.84025E-04 Markov E=    -60.54998268     t=      658.4
 GROUPROTATION> Rotating group COO by     40.36218613251851     
 GROUPROTATION> Rotating group NH2 by    -157.2504085112145     
 GROUPROTATION> Rotating group AMIDE by    -54.00773802739249     
 GROUPROTATION> Rotating group CH2CH31 by    -162.7287203201041     
 GROUPROTATION> Rotating group O2CH2CH3 by    -62.81263744568902     
Qu       4738 E=      -61.5750235177 steps=  278 RMS= 0.47490E-04 Markov E=    -60.54998268     t=      658.5
 GROUPROTATION> Rotating group NH2 by     91.52707058259594     
Qu       4739 E=      -61.1557292650 steps=  185 RMS= 0.95035E-04 Markov E=    -61.57502352     t=      658.6
 GROUPROTATION> Rotating group COO by     59.52526209732135     
 GROUPROTATION> Rotating group NH2 by    -107.9605336186967     
 GROUPROTATION> Rotating group O2CH2CH3 by     96.96949959240193     
Qu       4740 E=      -60.1298402209 steps=  254 RMS= 0.52268E-04 Markov E=    -61.57502352     t=      658.8
 GROUPROTATION> Rotating group AMIDE by    -9.941332819070100     
Qu       4741 E=      -61.5750230538 steps=  196 RMS= 0.93153E-04 Markov E=    -61.57502352     t=      658.9
 GROUPROTATION> Rotating group AMIDE by     166.4651568352838     
Qu       4742 E=      -60.1790006048 steps=  217 RMS= 0.62810E-04 Markov E=    -61.57502305     t=      659.0
 GROUPROTATION> Rotating group COO by    -135.1963283757428     
 GROUPROTATION> Rotating group NH2 by    -21.09477804564142     
 GROUPROTATION> Rotating group AMIDE by     96.02209975373235     
 GROUPROTATION> Rotating group CH2CH32 by     88.73052188712903     
 GROUPROTATION> Rotating group 2CH2CH3 by     135.6825916579695     
Qu       4743 E=      -60.2679427814 steps=  263 RMS= 0.97251E-04 Markov E=    -61.57502305     t=      659.2
 GROUPROTATION> Rotating group COO by     20.75897469354501     
 GROUPROTATION> Rotating group AMIDE by    -30.54460128939601     
 GROUPROTATION> Rotating group CH2CH32 by     162.3605402423558     
Qu       4744 E=      -62.1701816302 steps=  236 RMS= 0.80361E-04 Markov E=    -61.57502305     t=      659.3
 GROUPROTATION> Rotating group O2CH2CH3 by     15.39583451174856     
Qu       4745 E=      -62.1701812493 steps=  220 RMS= 0.96565E-04 Markov E=    -62.17018163     t=      659.4
 GROUPROTATION> Rotating group COO by    -50.95048930415489     
 GROUPROTATION> Rotating group 2CH2CH3 by    -164.5086664240019     
Qu       4746 E=      -60.2679421695 steps=  387 RMS= 0.57192E-04 Markov E=    -62.17018125     t=      659.6
 GROUPROTATION> Rotating group COO by     23.50784251478694     
 GROUPROTATION> Rotating group NH2 by    -37.17854137845102     
 GROUPROTATION> Rotating group 2CH2CH3 by    -113.5000777986066     
 GROUPROTATION> Rotating group O2CH2CH3 by     17.43757621014416     
Qu       4747 E=      -61.9911841232 steps=  258 RMS= 0.63899E-04 Markov E=    -62.17018125     t=      659.8
 GROUPROTATION> Rotating group CH2CH32 by     143.5378628897395     
Qu       4748 E=      -62.3247269060 steps=  213 RMS= 0.81664E-04 Markov E=    -61.99118412     t=      659.9
 GROUPROTATION> Rotating group COO by     48.23504655280586     
 GROUPROTATION> Rotating group AMIDE by     57.55667421507921     
Qu       4749 E=      -62.3247270185 steps=  233 RMS= 0.32347E-04 Markov E=    -62.32472691     t=      660.0
 GROUPROTATION> Rotating group COO by     107.3518880055494     
 GROUPROTATION> Rotating group CH2CH31 by    -48.52213137006763     
 GROUPROTATION> Rotating group O2CH2CH3 by    -27.71842436592829     
Qu       4750 E=      -62.3247273981 steps=  297 RMS= 0.71666E-04 Markov E=    -62.32472702     t=      660.2
Acceptance ratio for previous     50 steps=  0.4600  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -96.99338251565212     
 GROUPROTATION> Rotating group AMIDE by     41.49386977726146     
 GROUPROTATION> Rotating group CH2CH31 by    -9.147526556623236     
 GROUPROTATION> Rotating group CH2CH32 by    -97.31175250505389     
Qu       4751 E=      -62.3200125222 steps=  262 RMS= 0.56585E-04 Markov E=    -62.32472740     t=      660.4
 GROUPROTATION> Rotating group NH2 by    -169.4892889586913     
 GROUPROTATION> Rotating group AMIDE by     42.73958207318930     
Qu       4752 E=      -61.3272465181 steps=  215 RMS= 0.76795E-04 Markov E=    -62.32001252     t=      660.5
 GROUPROTATION> Rotating group NH2 by     28.64008455389159     
 GROUPROTATION> Rotating group AMIDE by    -126.4638519663646     
 GROUPROTATION> Rotating group CH2CH32 by    -146.9672468844637     
 GROUPROTATION> Rotating group 2CH2CH3 by     31.96752961085444     
Qu       4753 E=      -59.5677901839 steps=  256 RMS= 0.32013E-04 Markov E=    -61.32724652     t=      660.6
 GROUPROTATION> Rotating group NH2 by     165.1435388523232     
 GROUPROTATION> Rotating group O2CH2CH3 by     90.01085094038574     
Qu       4754 E=      -60.0154293978 steps=  230 RMS= 0.79121E-04 Markov E=    -59.56779018     t=      660.7
 GROUPROTATION> Rotating group COO by     11.03256298522293     
 GROUPROTATION> Rotating group NH2 by     101.3137508651004     
 GROUPROTATION> Rotating group CH2CH32 by    -2.587223887002139     
Qu       4755 E=      -60.1790012279 steps=  198 RMS= 0.48520E-04 Markov E=    -60.01542940     t=      660.9
 GROUPROTATION> Rotating group AMIDE by    -43.60253391563242     
 GROUPROTATION> Rotating group CH2CH32 by    -163.9952824615539     
 GROUPROTATION> Rotating group 2CH2CH3 by     158.2894143244989     
Qu       4756 E=      -55.7297215093 steps=  270 RMS= 0.60746E-04 Markov E=    -60.17900123     t=      661.0
 GROUPROTATION> Rotating group COO by     16.13261415314259     
 GROUPROTATION> Rotating group NH2 by     131.9483361257969     
 GROUPROTATION> Rotating group AMIDE by     45.97119027946167     
 GROUPROTATION> Rotating group CH2CH31 by     50.41606859957129     
 GROUPROTATION> Rotating group CH2CH32 by     130.1289923855404     
 GROUPROTATION> Rotating group O2CH2CH3 by    -128.9149257729318     
Qu       4757 E=      -51.5972238704 steps=  256 RMS= 0.91662E-04 Markov E=    -55.72972151     t=      661.2
 GROUPROTATION> Rotating group NH2 by    -168.1610329730805     
 GROUPROTATION> Rotating group CH2CH32 by    -47.26730425601309     
 GROUPROTATION> Rotating group 2CH2CH3 by     133.1386945962803     
Qu       4758 E=      -59.6418987232 steps=  243 RMS= 0.96448E-04 Markov E=    -55.72972151     t=      661.3
 GROUPROTATION> Rotating group CH2CH32 by    -85.65542413087194     
 GROUPROTATION> Rotating group 2CH2CH3 by     28.64624791358703     
 GROUPROTATION> Rotating group O2CH2CH3 by     124.9940732867037     
Qu       4759 E=      -60.0154295264 steps=  254 RMS= 0.82913E-04 Markov E=    -59.64189872     t=      661.4
 GROUPROTATION> Rotating group COO by     8.838381792939250     
 GROUPROTATION> Rotating group O2CH2CH3 by     34.34293050624985     
Qu       4760 E=      -60.0154295271 steps=  232 RMS= 0.45415E-04 Markov E=    -60.01542953     t=      661.6
 GROUPROTATION> Rotating group COO by    -120.8811822930774     
 GROUPROTATION> Rotating group NH2 by    -71.09293117363532     
 GROUPROTATION> Rotating group AMIDE by    -168.3245023171716     
 GROUPROTATION> Rotating group O2CH2CH3 by    -62.43925524514439     
Qu       4761 E=      -62.4392335493 steps=  281 RMS= 0.99244E-04 Markov E=    -60.01542953     t=      661.7
 GROUPROTATION> Rotating group COO by    -51.91217340516738     
 GROUPROTATION> Rotating group CH2CH32 by     87.61380917641711     
Qu       4762 E=      -61.3272456606 steps=  228 RMS= 0.72003E-04 Markov E=    -62.43923355     t=      661.8
 GROUPROTATION> Rotating group AMIDE by    -105.9997155749549     
 GROUPROTATION> Rotating group CH2CH31 by     105.5972830184856     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.77793404845700     
Qu       4763 E=      -60.6039558762 steps=  276 RMS= 0.69157E-04 Markov E=    -62.43923355     t=      662.0
Qu       4764 E=      -62.4392335493 steps=    0 RMS= 0.99244E-04 Markov E=    -62.43923355     t=      662.0
 GROUPROTATION> Rotating group COO by     38.02298282729044     
 GROUPROTATION> Rotating group NH2 by     62.66536478092316     
 GROUPROTATION> Rotating group CH2CH31 by    -88.34182499112765     
 GROUPROTATION> Rotating group CH2CH32 by    -49.58170488221871     
 GROUPROTATION> Rotating group 2CH2CH3 by    -156.3542286862499     
Qu       4765 E=      -60.7146416412 steps=  308 RMS= 0.94486E-04 Markov E=    -62.43923355     t=      662.2
 GROUPROTATION> Rotating group COO by     81.19376490763125     
 GROUPROTATION> Rotating group NH2 by    -45.23616868543209     
 GROUPROTATION> Rotating group 2CH2CH3 by    -154.3718375092036     
Qu       4766 E=      -61.7018477465 steps=  282 RMS= 0.86983E-04 Markov E=    -60.71464164     t=      662.3
 GROUPROTATION> Rotating group COO by    -9.178587316175708     
Qu       4767 E=      -61.7018475513 steps=  197 RMS= 0.73783E-04 Markov E=    -61.70184775     t=      662.4
Qu       4768 E=      -61.7018475513 steps=    0 RMS= 0.73783E-04 Markov E=    -61.70184755     t=      662.4
 GROUPROTATION> Rotating group CH2CH32 by    -8.572162418335383     
Qu       4769 E=      -61.7018477451 steps=  209 RMS= 0.32641E-04 Markov E=    -61.70184755     t=      662.6
 GROUPROTATION> Rotating group COO by    -110.0942502118183     
 GROUPROTATION> Rotating group NH2 by     118.5707342339345     
 GROUPROTATION> Rotating group 2CH2CH3 by    -58.59487551704667     
Qu       4770 E=      -63.0028011961 steps=  279 RMS= 0.61220E-04 Markov E=    -61.70184775     t=      662.7
 GROUPROTATION> Rotating group COO by    -116.7486536880127     
 GROUPROTATION> Rotating group NH2 by    -96.99821999477196     
 GROUPROTATION> Rotating group CH2CH31 by     110.5813028201398     
 GROUPROTATION> Rotating group CH2CH32 by     39.17410270984127     
Qu       4771 E=      -63.4083067704 steps=  260 RMS= 0.66396E-04 Markov E=    -63.00280120     t=      662.9
 GROUPROTATION> Rotating group AMIDE by    -60.41578863702858     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.03200536721037     
Qu       4772 E=      -63.4083066907 steps=  222 RMS= 0.47920E-04 Markov E=    -63.40830677     t=      663.0
 GROUPROTATION> Rotating group AMIDE by     19.04714315295253     
 GROUPROTATION> Rotating group CH2CH31 by    -78.44723514818446     
Qu       4773 E=      -63.4089884987 steps=  233 RMS= 0.59906E-04 Markov E=    -63.40830669     t=      663.1
 GROUPROTATION> Rotating group COO by     114.4814693872533     
 GROUPROTATION> Rotating group NH2 by     78.97283885712909     
 GROUPROTATION> Rotating group CH2CH31 by    -85.03653732289732     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.899255868599195     
Qu       4774 E=      -63.7701918475 steps=  244 RMS= 0.59287E-04 Markov E=    -63.40898850     t=      663.3
 GROUPROTATION> Rotating group COO by     14.90456652255810     
 GROUPROTATION> Rotating group CH2CH32 by    -106.3370405135244     
Qu       4775 E=      -60.6642531404 steps=  195 RMS= 0.47859E-04 Markov E=    -63.77019185     t=      663.4
 GROUPROTATION> Rotating group CH2CH31 by    -45.40127208954696     
Qu       4776 E=      -60.5567185229 steps=  221 RMS= 0.52562E-04 Markov E=    -60.66425314     t=      663.5
 GROUPROTATION> Rotating group 2CH2CH3 by    -122.1648815937656     
Qu       4777 E=      -53.2245896428 steps=  250 RMS= 0.80864E-04 Markov E=    -60.55671852     t=      663.6
 GROUPROTATION> Rotating group COO by     67.73401281285975     
 GROUPROTATION> Rotating group AMIDE by    -45.96207751259323     
 GROUPROTATION> Rotating group CH2CH31 by    -70.37706840753202     
 GROUPROTATION> Rotating group CH2CH32 by     95.18560474825382     
 GROUPROTATION> Rotating group O2CH2CH3 by    -69.56374334345249     
Qu       4778 E=      -61.5163222436 steps=  279 RMS= 0.60850E-04 Markov E=    -60.55671852     t=      663.8
 GROUPROTATION> Rotating group COO by     1.094830613663982     
 GROUPROTATION> Rotating group CH2CH31 by     120.5555936918509     
 GROUPROTATION> Rotating group O2CH2CH3 by     107.7994414436346     
Qu       4779 E=      -61.2238430683 steps=  268 RMS= 0.98302E-04 Markov E=    -61.51632224     t=      663.9
 GROUPROTATION> Rotating group NH2 by    -34.95325736339105     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.6395431607374     
Qu       4780 E=      -61.3292775310 steps=  310 RMS= 0.77793E-04 Markov E=    -61.22384307     t=      664.1
 GROUPROTATION> Rotating group COO by    -138.8480538352650     
 GROUPROTATION> Rotating group NH2 by     122.4928196200147     
 GROUPROTATION> Rotating group 2CH2CH3 by    -30.87711335347955     
Qu       4781 E=      -60.5499826629 steps=  218 RMS= 0.54598E-04 Markov E=    -61.32927753     t=      664.2
 GROUPROTATION> Rotating group AMIDE by     41.86547664999996     
 GROUPROTATION> Rotating group CH2CH31 by     27.09429843317901     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.09717853262019     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.3085708234002     
Qu       4782 E=      -60.6039558432 steps=  219 RMS= 0.78787E-04 Markov E=    -60.54998266     t=      664.4
 GROUPROTATION> Rotating group COO by     69.67438136086267     
 GROUPROTATION> Rotating group NH2 by     108.2415372260747     
 GROUPROTATION> Rotating group CH2CH31 by    -117.3504210890896     
Qu       4783 E=      -62.3405983392 steps=  217 RMS= 0.29665E-04 Markov E=    -60.60395584     t=      664.5
 GROUPROTATION> Rotating group COO by    -86.54145963553422     
 GROUPROTATION> Rotating group NH2 by     165.1454179734941     
 GROUPROTATION> Rotating group CH2CH31 by    -94.49688367861810     
Qu       4784 E=      -61.2107967235 steps=  230 RMS= 0.80439E-04 Markov E=    -62.34059834     t=      664.6
 GROUPROTATION> Rotating group COO by     18.32681489016142     
 GROUPROTATION> Rotating group NH2 by     138.0402019588643     
 GROUPROTATION> Rotating group CH2CH31 by    -139.4074709561814     
 GROUPROTATION> Rotating group 2CH2CH3 by     38.83556820299639     
 GROUPROTATION> Rotating group O2CH2CH3 by    -174.2684950512088     
Qu       4785 E=      -57.5585160824 steps=  231 RMS= 0.95740E-04 Markov E=    -62.34059834     t=      664.7
 GROUPROTATION> Rotating group CH2CH32 by    -13.18903458978863     
Qu       4786 E=      -62.3405983116 steps=  209 RMS= 0.44292E-04 Markov E=    -62.34059834     t=      664.8
 GROUPROTATION> Rotating group COO by     178.1131506936234     
Qu       4787 E=      -62.3405988318 steps=  145 RMS= 0.74059E-04 Markov E=    -62.34059831     t=      664.9
 GROUPROTATION> Rotating group NH2 by    -9.474234410215614     
 GROUPROTATION> Rotating group AMIDE by     114.3950847103899     
Qu       4788 E=      -62.3405990010 steps=  268 RMS= 0.57605E-04 Markov E=    -62.34059883     t=      665.1
 GROUPROTATION> Rotating group NH2 by     170.3377369306830     
 GROUPROTATION> Rotating group CH2CH31 by     93.62156754815653     
 GROUPROTATION> Rotating group CH2CH32 by    -153.4824362369011     
Qu       4789 E=      -59.5022195639 steps=  230 RMS= 0.71520E-04 Markov E=    -62.34059900     t=      665.2
 GROUPROTATION> Rotating group COO by    -9.536727091929986     
 GROUPROTATION> Rotating group NH2 by    -34.29182665809358     
 GROUPROTATION> Rotating group CH2CH31 by     73.31212377959012     
 GROUPROTATION> Rotating group CH2CH32 by     114.8179668938778     
 GROUPROTATION> Rotating group 2CH2CH3 by    -104.5067475250870     
Qu       4790 E=      -63.1438189153 steps=  276 RMS= 0.37076E-04 Markov E=    -62.34059900     t=      665.4
 GROUPROTATION> Rotating group CH2CH31 by    -115.7671852979471     
Qu       4791 E=      -62.3200125233 steps=  228 RMS= 0.25788E-04 Markov E=    -63.14381892     t=      665.5
 GROUPROTATION> Rotating group AMIDE by    -139.8496741755060     
Qu       4792 E=      -59.6418987808 steps=  214 RMS= 0.38717E-04 Markov E=    -62.32001252     t=      665.6
 GROUPROTATION> Rotating group NH2 by    -156.2547797464257     
 GROUPROTATION> Rotating group CH2CH32 by     19.34013520126275     
Qu       4793 E=      -61.3272466574 steps=  243 RMS= 0.53564E-04 Markov E=    -62.32001252     t=      665.7
 GROUPROTATION> Rotating group AMIDE by    -145.9046957907708     
Qu       4794 E=      -59.6418986042 steps=  211 RMS= 0.75095E-04 Markov E=    -62.32001252     t=      665.9
 GROUPROTATION> Rotating group COO by     71.24326590035727     
 GROUPROTATION> Rotating group NH2 by    -76.28314321233226     
 GROUPROTATION> Rotating group AMIDE by    -37.37701014648248     
 GROUPROTATION> Rotating group CH2CH32 by    -96.88737483920794     
 GROUPROTATION> Rotating group O2CH2CH3 by     35.67635069122660     
Qu       4795 E=      -59.5677901645 steps=  273 RMS= 0.38471E-04 Markov E=    -59.64189860     t=      666.0
 GROUPROTATION> Rotating group NH2 by    -149.6200071580562     
 GROUPROTATION> Rotating group CH2CH31 by     19.94317392633377     
Qu       4796 E=      -60.7889974426 steps=  204 RMS= 0.69889E-04 Markov E=    -59.56779016     t=      666.1
 GROUPROTATION> Rotating group COO by     124.6581426439203     
 GROUPROTATION> Rotating group NH2 by    -24.76884366260233     
 GROUPROTATION> Rotating group CH2CH31 by    -139.9683779113807     
 GROUPROTATION> Rotating group O2CH2CH3 by    -86.26710883252595     
Qu       4797 E=      -57.4303742666 steps=  240 RMS= 0.86642E-04 Markov E=    -60.78899744     t=      666.3
 GROUPROTATION> Rotating group NH2 by     26.91763251754922     
 GROUPROTATION> Rotating group AMIDE by     103.2543757914795     
 GROUPROTATION> Rotating group CH2CH32 by    -161.2161459381645     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.58025907015039     
Qu       4798 E=      -61.1448279086 steps=  246 RMS= 0.44685E-04 Markov E=    -60.78899744     t=      666.4
 GROUPROTATION> Rotating group COO by    -68.73848358716067     
 GROUPROTATION> Rotating group CH2CH32 by    -77.82078319043177     
Qu       4799 E=      -60.1261912778 steps=  238 RMS= 0.16451E-04 Markov E=    -61.14482791     t=      666.5
 GROUPROTATION> Rotating group NH2 by    0.8962332344440328     
 GROUPROTATION> Rotating group CH2CH31 by     127.3533308608475     
 GROUPROTATION> Rotating group CH2CH32 by    -13.90100378706748     
 GROUPROTATION> Rotating group 2CH2CH3 by    -150.6416890490179     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.03011415695073     
Qu       4800 E=      -53.1855540339 steps=  198 RMS= 0.97860E-04 Markov E=    -60.12619128     t=      666.6
Acceptance ratio for previous     50 steps=  0.7800  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by     62.73580680088526     
 GROUPROTATION> Rotating group AMIDE by    -71.37269221038910     
 GROUPROTATION> Rotating group CH2CH31 by     24.57988614879310     
 GROUPROTATION> Rotating group CH2CH32 by    -21.63527419176818     
Qu       4801 E=      -58.0660951823 steps=  251 RMS= 0.44066E-04 Markov E=    -60.12619128     t=      666.8
 GROUPROTATION> Rotating group COO by    -44.44069552526683     
 GROUPROTATION> Rotating group CH2CH31 by     64.32587090942320     
Qu       4802 E=      -60.1815570238 steps=  239 RMS= 0.57230E-04 Markov E=    -60.12619128     t=      666.9
 GROUPROTATION> Rotating group CH2CH31 by     38.47064215941275     
Qu       4803 E=      -60.1815570247 steps=  223 RMS= 0.27272E-04 Markov E=    -60.18155702     t=      667.1
 GROUPROTATION> Rotating group COO by     152.3256005363332     
 GROUPROTATION> Rotating group NH2 by     84.75979469584381     
 GROUPROTATION> Rotating group CH2CH31 by    -148.0077754215541     
 GROUPROTATION> Rotating group CH2CH32 by     61.01497705454894     
Qu       4804 E=      -60.6275701197 steps=  245 RMS= 0.25136E-04 Markov E=    -60.18155702     t=      667.2
 GROUPROTATION> Rotating group COO by     38.60855435337897     
 GROUPROTATION> Rotating group NH2 by    -58.55975750859903     
 GROUPROTATION> Rotating group AMIDE by     73.55993484786885     
 GROUPROTATION> Rotating group CH2CH31 by    -150.0311440335180     
 GROUPROTATION> Rotating group CH2CH32 by    -5.237296137041145     
 GROUPROTATION> Rotating group O2CH2CH3 by     170.0272741823833     
Qu       4805 E=      -60.9863342278 steps=  278 RMS= 0.62822E-04 Markov E=    -60.62757012     t=      667.4
 GROUPROTATION> Rotating group COO by     90.83313112424293     
 GROUPROTATION> Rotating group NH2 by    -54.54268837341665     
 GROUPROTATION> Rotating group CH2CH32 by     159.8774830502483     
Qu       4806 E=      -59.2072028982 steps=  268 RMS= 0.61250E-04 Markov E=    -60.98633423     t=      667.5
 GROUPROTATION> Rotating group NH2 by     81.88771920663162     
 GROUPROTATION> Rotating group CH2CH31 by    -56.28045490808500     
 GROUPROTATION> Rotating group CH2CH32 by    -27.34187144401327     
Qu       4807 E=      -60.1659251267 steps=  241 RMS= 0.27065E-04 Markov E=    -59.20720290     t=      667.6
 GROUPROTATION> Rotating group COO by    -92.38243571135909     
 GROUPROTATION> Rotating group AMIDE by    -50.26982819212910     
 GROUPROTATION> Rotating group CH2CH31 by     63.85176258764918     
Qu       4808 E=      -62.7253740916 steps=  233 RMS= 0.57912E-04 Markov E=    -60.16592513     t=      667.8
 GROUPROTATION> Rotating group CH2CH31 by    -151.0383967565641     
 GROUPROTATION> Rotating group CH2CH32 by    -134.5620289339937     
 GROUPROTATION> Rotating group 2CH2CH3 by    -100.7237967292734     
Qu       4809 E=      -63.4089889175 steps=  256 RMS= 0.75241E-04 Markov E=    -62.72537409     t=      667.9
 GROUPROTATION> Rotating group COO by     27.07796130122751     
 GROUPROTATION> Rotating group CH2CH31 by     23.77835076866929     
 GROUPROTATION> Rotating group 2CH2CH3 by    -36.09221993679523     
 GROUPROTATION> Rotating group O2CH2CH3 by     136.1265993727129     
Qu       4810 E=      -61.7018483739 steps=  271 RMS= 0.81297E-04 Markov E=    -63.40898892     t=      668.1
 GROUPROTATION> Rotating group COO by    -14.41616436969757     
 GROUPROTATION> Rotating group NH2 by     144.9923191787967     
 GROUPROTATION> Rotating group CH2CH31 by     159.4502064138858     
 GROUPROTATION> Rotating group CH2CH32 by    -149.8236121469426     
 GROUPROTATION> Rotating group 2CH2CH3 by     126.9979165720117     
Qu       4811 E=      -62.7509765266 steps=  235 RMS= 0.40062E-04 Markov E=    -63.40898892     t=      668.2
 GROUPROTATION> Rotating group COO by     86.67713623580953     
 GROUPROTATION> Rotating group AMIDE by     108.2641255949153     
 GROUPROTATION> Rotating group CH2CH32 by     109.1588537834600     
 GROUPROTATION> Rotating group 2CH2CH3 by   -0.6871772801019027     
 GROUPROTATION> Rotating group O2CH2CH3 by    -110.0776251374005     
Qu       4812 E=      -59.2834356222 steps=  304 RMS= 0.49698E-04 Markov E=    -63.40898892     t=      668.4
 GROUPROTATION> Rotating group COO by     170.3032532062898     
 GROUPROTATION> Rotating group NH2 by    -1.584812192364469     
 GROUPROTATION> Rotating group CH2CH31 by    -34.73981020243381     
 GROUPROTATION> Rotating group CH2CH32 by     25.88735142736006     
Qu       4813 E=      -59.2834362396 steps=  220 RMS= 0.71434E-04 Markov E=    -59.28343562     t=      668.5
 GROUPROTATION> Rotating group COO by    -64.54641425616889     
 GROUPROTATION> Rotating group NH2 by    -83.32697713055839     
Qu       4814 E=      -58.0551978860 steps=  221 RMS= 0.49177E-04 Markov E=    -59.28343624     t=      668.6
 GROUPROTATION> Rotating group NH2 by    -12.68959017117143     
 GROUPROTATION> Rotating group CH2CH31 by    -104.6155769552726     
 GROUPROTATION> Rotating group CH2CH32 by     127.0666284704595     
Qu       4815 E=      -61.1115362201 steps=  245 RMS= 0.83492E-04 Markov E=    -59.28343624     t=      668.8
 GROUPROTATION> Rotating group AMIDE by    -80.55135783887010     
 GROUPROTATION> Rotating group 2CH2CH3 by     142.4170800408596     
Qu       4816 E=      -50.6651954319 steps=  237 RMS= 0.48078E-04 Markov E=    -61.11153622     t=      668.9
 GROUPROTATION> Rotating group COO by    -54.52807870024559     
 GROUPROTATION> Rotating group AMIDE by     87.21677528507976     
 GROUPROTATION> Rotating group CH2CH31 by     100.0949182736362     
 GROUPROTATION> Rotating group CH2CH32 by     129.9838155724532     
 GROUPROTATION> Rotating group O2CH2CH3 by     103.4445914282781     
Qu       4817 E=      -63.4083072041 steps=  266 RMS= 0.87053E-04 Markov E=    -61.11153622     t=      669.0
 GROUPROTATION> Rotating group NH2 by    -121.0072302986176     
 GROUPROTATION> Rotating group AMIDE by    -119.7523123142936     
 GROUPROTATION> Rotating group O2CH2CH3 by    -109.4608442889131     
Qu       4818 E=      -53.8686929096 steps=  228 RMS= 0.73946E-04 Markov E=    -63.40830720     t=      669.2
 GROUPROTATION> Rotating group CH2CH31 by    -92.39776429866447     
Qu       4819 E=      -63.4089889159 steps=  223 RMS= 0.97112E-04 Markov E=    -63.40830720     t=      669.3
 GROUPROTATION> Rotating group AMIDE by     145.0036937704160     
 GROUPROTATION> Rotating group CH2CH32 by     33.04839941473736     
 GROUPROTATION> Rotating group O2CH2CH3 by    -72.12028813977648     
Qu       4820 E=      -60.7794916331 steps=  300 RMS= 0.76098E-04 Markov E=    -63.40898892     t=      669.5
 GROUPROTATION> Rotating group COO by     99.74529482315830     
 GROUPROTATION> Rotating group CH2CH32 by    -112.4639340597715     
 GROUPROTATION> Rotating group O2CH2CH3 by     28.97496082057723     
Qu       4821 E=      -62.7610909539 steps=  256 RMS= 0.84508E-04 Markov E=    -63.40898892     t=      669.6
 GROUPROTATION> Rotating group COO by     83.60983594614360     
 GROUPROTATION> Rotating group NH2 by    -29.81042996561137     
 GROUPROTATION> Rotating group O2CH2CH3 by     27.85757591263518     
Qu       4822 E=      -62.7610909173 steps=  248 RMS= 0.83253E-04 Markov E=    -62.76109095     t=      669.8
 GROUPROTATION> Rotating group COO by     52.98324506117018     
 GROUPROTATION> Rotating group NH2 by     175.0550601228821     
 GROUPROTATION> Rotating group CH2CH31 by     113.0822858221437     
 GROUPROTATION> Rotating group CH2CH32 by     29.79538553569016     
 GROUPROTATION> Rotating group 2CH2CH3 by    -89.73965024677024     
Qu       4823 E=      -61.1002000183 steps=  295 RMS= 0.77876E-04 Markov E=    -62.76109092     t=      669.9
 GROUPROTATION> Rotating group COO by    -136.1256036720998     
 GROUPROTATION> Rotating group NH2 by    -177.9140616857732     
 GROUPROTATION> Rotating group CH2CH31 by    -123.3346168969079     
 GROUPROTATION> Rotating group CH2CH32 by     177.1758038043224     
 GROUPROTATION> Rotating group 2CH2CH3 by     157.3390535993309     
Qu       4824 E=      -61.7474415866 steps=  282 RMS= 0.74426E-04 Markov E=    -61.10020002     t=      670.1
 GROUPROTATION> Rotating group COO by    -166.1795989619743     
 GROUPROTATION> Rotating group CH2CH32 by    -174.6669050909559     
Qu       4825 E=      -59.7983371853 steps=  232 RMS= 0.77528E-04 Markov E=    -61.74744159     t=      670.2
 GROUPROTATION> Rotating group COO by     1.251574869021468     
 GROUPROTATION> Rotating group CH2CH32 by     111.7769774955922     
 GROUPROTATION> Rotating group 2CH2CH3 by     103.2567578658597     
Qu       4826 E=      -53.4912720006 steps=  251 RMS= 0.41383E-04 Markov E=    -61.74744159     t=      670.4
 GROUPROTATION> Rotating group COO by    -50.05694999015233     
 GROUPROTATION> Rotating group NH2 by    -70.74547231320719     
 GROUPROTATION> Rotating group AMIDE by    -136.6654217894766     
Qu       4827 E=      -58.0617234706 steps=  222 RMS= 0.59775E-04 Markov E=    -61.74744159     t=      670.5
 GROUPROTATION> Rotating group COO by    -148.2290856965928     
 GROUPROTATION> Rotating group NH2 by    -77.87977328487682     
 GROUPROTATION> Rotating group CH2CH32 by    -58.85206305431771     
Qu       4828 E=      -60.6039558766 steps=  280 RMS= 0.47033E-04 Markov E=    -61.74744159     t=      670.6
 GROUPROTATION> Rotating group COO by    -83.16521041915465     
 GROUPROTATION> Rotating group 2CH2CH3 by    -108.4381817271742     
 GROUPROTATION> Rotating group O2CH2CH3 by    -106.1584066146952     
Qu       4829 E=      -63.0699757655 steps=  323 RMS= 0.85991E-04 Markov E=    -60.60395588     t=      670.8
 GROUPROTATION> Rotating group NH2 by     73.60103545392629     
 GROUPROTATION> Rotating group CH2CH31 by    -28.02544945985524     
 GROUPROTATION> Rotating group O2CH2CH3 by    -27.51683686533152     
Qu       4830 E=      -64.2312211452 steps=  252 RMS= 0.75404E-04 Markov E=    -63.06997577     t=      671.0
 GROUPROTATION> Rotating group COO by     121.8483769566099     
 GROUPROTATION> Rotating group NH2 by     88.83821025758236     
 GROUPROTATION> Rotating group AMIDE by    -37.47084133060473     
 GROUPROTATION> Rotating group O2CH2CH3 by     1.519756999404720     
Qu       4831 E=      -63.7701914994 steps=  240 RMS= 0.75537E-04 Markov E=    -64.23122115     t=      671.1
 GROUPROTATION> Rotating group COO by     139.2817546535348     
 GROUPROTATION> Rotating group NH2 by     56.30319311714626     
 GROUPROTATION> Rotating group CH2CH31 by     179.0496369777063     
Qu       4832 E=      -63.4089884987 steps=  269 RMS= 0.38081E-04 Markov E=    -64.23122115     t=      671.2
 GROUPROTATION> Rotating group COO by    -17.48667438374206     
 GROUPROTATION> Rotating group NH2 by    -70.87925798167170     
 GROUPROTATION> Rotating group CH2CH31 by    -32.83894300630676     
 GROUPROTATION> Rotating group 2CH2CH3 by     51.82180351355957     
Qu       4833 E=      -63.0699757657 steps=  273 RMS= 0.83602E-04 Markov E=    -64.23122115     t=      671.4
 GROUPROTATION> Rotating group NH2 by     146.0029925069056     
 GROUPROTATION> Rotating group CH2CH32 by     122.1887145044378     
 GROUPROTATION> Rotating group 2CH2CH3 by     63.50946213113504     
Qu       4834 E=      -62.7234702878 steps=  255 RMS= 0.84715E-04 Markov E=    -64.23122115     t=      671.5
 GROUPROTATION> Rotating group COO by    -117.4780233490687     
 GROUPROTATION> Rotating group AMIDE by     89.47994247211669     
 GROUPROTATION> Rotating group CH2CH31 by    -131.4371871074873     
Qu       4835 E=      -63.4083067713 steps=  273 RMS= 0.56206E-04 Markov E=    -64.23122115     t=      671.7
 GROUPROTATION> Rotating group COO by    -158.2307731064779     
 GROUPROTATION> Rotating group AMIDE by    -58.25693406570930     
 GROUPROTATION> Rotating group 2CH2CH3 by    -162.1602929076464     
Qu       4836 E=      -60.8221961163 steps=  266 RMS= 0.71444E-04 Markov E=    -63.40830677     t=      671.8
 GROUPROTATION> Rotating group COO by     72.05547009260040     
 GROUPROTATION> Rotating group NH2 by    -165.1663959920589     
 GROUPROTATION> Rotating group AMIDE by     102.7301559954762     
 GROUPROTATION> Rotating group 2CH2CH3 by     47.09464772938978     
Qu       4837 E=      -59.5677895382 steps=  278 RMS= 0.59287E-04 Markov E=    -63.40830677     t=      672.0
 GROUPROTATION> Rotating group COO by     157.1375865591264     
 GROUPROTATION> Rotating group NH2 by     157.3530023368796     
 GROUPROTATION> Rotating group CH2CH31 by     39.02183196255333     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.55356525613820     
Qu       4838 E=      -63.1044423984 steps=  228 RMS= 0.77971E-04 Markov E=    -63.40830677     t=      672.1
 GROUPROTATION> Rotating group COO by    -76.02745418316475     
 GROUPROTATION> Rotating group CH2CH31 by    -109.9327780238995     
 GROUPROTATION> Rotating group CH2CH32 by    -131.0917348037784     
Qu       4839 E=      -62.3814038729 steps=  232 RMS= 0.37782E-04 Markov E=    -63.10444240     t=      672.3
 GROUPROTATION> Rotating group NH2 by    -2.598247751113838     
 GROUPROTATION> Rotating group AMIDE by     179.4933206868638     
 GROUPROTATION> Rotating group CH2CH31 by    -114.0336548795302     
Qu       4840 E=      -58.6062566751 steps=  243 RMS= 0.37975E-04 Markov E=    -62.38140387     t=      672.4
 GROUPROTATION> Rotating group AMIDE by    -91.62077253900011     
 GROUPROTATION> Rotating group CH2CH31 by     44.61070755201307     
 GROUPROTATION> Rotating group CH2CH32 by    -132.0605217532145     
 GROUPROTATION> Rotating group 2CH2CH3 by    -101.3563517652098     
Qu       4841 E=      -57.9137996731 steps=  266 RMS= 0.95731E-04 Markov E=    -62.38140387     t=      672.5
 GROUPROTATION> Rotating group NH2 by     41.49421138433017     
 GROUPROTATION> Rotating group AMIDE by     58.28623321268507     
 GROUPROTATION> Rotating group CH2CH31 by     146.0212352424739     
 GROUPROTATION> Rotating group CH2CH32 by     89.57598057710072     
Qu       4842 E=      -63.1044420456 steps=  235 RMS= 0.96355E-04 Markov E=    -62.38140387     t=      672.7
 GROUPROTATION> Rotating group COO by     23.88282862046227     
 GROUPROTATION> Rotating group NH2 by    -169.6147254612057     
 GROUPROTATION> Rotating group CH2CH32 by     172.3919594704755     
 GROUPROTATION> Rotating group 2CH2CH3 by    -44.75391749610747     
Qu       4843 E=      -61.5267329795 steps=  273 RMS= 0.65651E-04 Markov E=    -63.10444205     t=      672.8
 GROUPROTATION> Rotating group COO by    -36.51651494512989     
 GROUPROTATION> Rotating group AMIDE by    -165.8106909247117     
Qu       4844 E=      -60.7889975164 steps=  213 RMS= 0.37046E-04 Markov E=    -63.10444205     t=      672.9
 GROUPROTATION> Rotating group CH2CH31 by    -145.1362165596711     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.71301711086639     
Qu       4845 E=      -61.2107973573 steps=  263 RMS= 0.53716E-04 Markov E=    -63.10444205     t=      673.1
 GROUPROTATION> Rotating group CH2CH32 by     72.99969012700568     
Qu       4846 E=      -61.9911844504 steps=  220 RMS= 0.94268E-04 Markov E=    -63.10444205     t=      673.2
 GROUPROTATION> Rotating group NH2 by    -44.11224157735630     
Qu       4847 E=      -63.1044422925 steps=  204 RMS= 0.61322E-04 Markov E=    -63.10444205     t=      673.3
 GROUPROTATION> Rotating group COO by     83.24041534309008     
 GROUPROTATION> Rotating group AMIDE by     111.0086516166189     
 GROUPROTATION> Rotating group CH2CH31 by     38.48124842630079     
 GROUPROTATION> Rotating group 2CH2CH3 by     112.8201262976074     
 GROUPROTATION> Rotating group O2CH2CH3 by    -147.2392501338804     
Qu       4848 E=      -55.9091224448 steps=  250 RMS= 0.51810E-04 Markov E=    -63.10444229     t=      673.5
 GROUPROTATION> Rotating group COO by    -55.54773070067736     
 GROUPROTATION> Rotating group NH2 by     90.09793185782921     
 GROUPROTATION> Rotating group CH2CH31 by    -51.12780215921467     
Qu       4849 E=      -62.4392340599 steps=  253 RMS= 0.55849E-04 Markov E=    -63.10444229     t=      673.6
 GROUPROTATION> Rotating group NH2 by     29.41191046142212     
 GROUPROTATION> Rotating group AMIDE by     141.0053736199881     
 GROUPROTATION> Rotating group 2CH2CH3 by    -41.19253189425689     
Qu       4850 E=      -58.2848380112 steps=  246 RMS= 0.38966E-04 Markov E=    -62.43923406     t=      673.7
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group AMIDE by     148.5965163053324     
 GROUPROTATION> Rotating group CH2CH32 by    -113.5337563176955     
 GROUPROTATION> Rotating group O2CH2CH3 by     162.7269878090711     
Qu       4851 E=      -53.7792733429 steps=  222 RMS= 0.66312E-04 Markov E=    -62.43923406     t=      673.9
 GROUPROTATION> Rotating group COO by    -133.2029353706539     
 GROUPROTATION> Rotating group NH2 by     1.840353600219409     
 GROUPROTATION> Rotating group AMIDE by     23.93543520451663     
 GROUPROTATION> Rotating group CH2CH32 by     9.257596272251387     
Qu       4852 E=      -62.4392334750 steps=  220 RMS= 0.58205E-04 Markov E=    -62.43923406     t=      674.0
 GROUPROTATION> Rotating group COO by    -64.89937473068534     
 GROUPROTATION> Rotating group CH2CH32 by     82.20122486335096     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.8680670884946     
 GROUPROTATION> Rotating group O2CH2CH3 by     106.9256013715967     
Qu       4853 E=      -59.5808081655 steps=  386 RMS= 0.85785E-04 Markov E=    -62.43923348     t=      674.2
 GROUPROTATION> Rotating group NH2 by    -125.0920921350020     
 GROUPROTATION> Rotating group CH2CH31 by     124.8603583892647     
Qu       4854 E=      -63.7701911511 steps=  213 RMS= 0.90755E-04 Markov E=    -62.43923348     t=      674.3
 GROUPROTATION> Rotating group COO by    -178.1212171480909     
 GROUPROTATION> Rotating group AMIDE by    -60.64915818001793     
Qu       4855 E=      -63.7701918481 steps=  243 RMS= 0.50049E-04 Markov E=    -63.77019115     t=      674.5
 GROUPROTATION> Rotating group COO by     2.460001690701947     
 GROUPROTATION> Rotating group AMIDE by    -17.21204216135314     
 GROUPROTATION> Rotating group CH2CH31 by    -39.00790593453957     
 GROUPROTATION> Rotating group CH2CH32 by    -74.89964403984141     
 GROUPROTATION> Rotating group 2CH2CH3 by   -0.5975631570031048     
Qu       4856 E=      -60.6642532463 steps=  240 RMS= 0.48450E-04 Markov E=    -63.77019185     t=      674.6
 GROUPROTATION> Rotating group COO by    -60.31358334714899     
 GROUPROTATION> Rotating group NH2 by     131.1312102479865     
 GROUPROTATION> Rotating group O2CH2CH3 by    -148.2653201634782     
Qu       4857 E=      -60.5499831535 steps=  236 RMS= 0.49695E-04 Markov E=    -63.77019185     t=      674.7
 GROUPROTATION> Rotating group COO by     17.82085876802864     
 GROUPROTATION> Rotating group AMIDE by     138.8600353880488     
 GROUPROTATION> Rotating group CH2CH31 by     161.1113395075685     
 GROUPROTATION> Rotating group CH2CH32 by    -45.40879504773722     
Qu       4858 E=      -60.8842948624 steps=  234 RMS= 0.56929E-04 Markov E=    -63.77019185     t=      674.9
 GROUPROTATION> Rotating group COO by    -145.0910682554578     
 GROUPROTATION> Rotating group NH2 by    -104.2840334687606     
 GROUPROTATION> Rotating group AMIDE by    -123.9205861396208     
 GROUPROTATION> Rotating group CH2CH32 by    -21.80747012779765     
Qu       4859 E=      -61.6490002660 steps=  242 RMS= 0.75796E-04 Markov E=    -63.77019185     t=      675.0
 GROUPROTATION> Rotating group COO by    -66.18825833893985     
 GROUPROTATION> Rotating group NH2 by     19.96342471832827     
 GROUPROTATION> Rotating group AMIDE by    -5.502727816782255     
Qu       4860 E=      -63.7701918466 steps=  223 RMS= 0.27075E-04 Markov E=    -63.77019185     t=      675.1
 GROUPROTATION> Rotating group COO by    -48.64462048545899     
 GROUPROTATION> Rotating group NH2 by    -116.5810357833027     
Qu       4861 E=      -64.2312210601 steps=  221 RMS= 0.88201E-04 Markov E=    -63.77019185     t=      675.3
 GROUPROTATION> Rotating group COO by     45.12511486658218     
 GROUPROTATION> Rotating group NH2 by    -72.12912454636869     
 GROUPROTATION> Rotating group AMIDE by    -122.2730106818572     
 GROUPROTATION> Rotating group CH2CH32 by     46.74143546034892     
Qu       4862 E=      -60.5535718767 steps=  219 RMS= 0.94411E-04 Markov E=    -64.23122106     t=      675.4
 GROUPROTATION> Rotating group COO by     60.16596608255163     
Qu       4863 E=      -64.2312210972 steps=  213 RMS= 0.39312E-04 Markov E=    -64.23122106     t=      675.5
 GROUPROTATION> Rotating group NH2 by     32.74910470918332     
 GROUPROTATION> Rotating group CH2CH31 by    -18.76113159734075     
 GROUPROTATION> Rotating group CH2CH32 by     61.24355658537021     
Qu       4864 E=      -63.1438189144 steps=  230 RMS= 0.69902E-04 Markov E=    -64.23122110     t=      675.6
 GROUPROTATION> Rotating group COO by     1.584668433940584     
 GROUPROTATION> Rotating group NH2 by     167.4133114047718     
 GROUPROTATION> Rotating group AMIDE by    -106.0231441538089     
 GROUPROTATION> Rotating group CH2CH32 by     27.99307821147575     
Qu       4865 E=      -61.7474181075 steps=  233 RMS= 0.26173E-04 Markov E=    -64.23122110     t=      675.7
 GROUPROTATION> Rotating group COO by    -4.750400431247623     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.85856919945586     
Qu       4866 E=      -61.7301842678 steps=  265 RMS= 0.56587E-04 Markov E=    -64.23122110     t=      675.9
 GROUPROTATION> Rotating group COO by     59.66863180598558     
 GROUPROTATION> Rotating group NH2 by    -66.15426538965487     
 GROUPROTATION> Rotating group CH2CH31 by     11.33507679900747     
 GROUPROTATION> Rotating group CH2CH32 by     71.05560406024621     
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.72666082827052     
Qu       4867 E=      -63.1438189125 steps=  276 RMS= 0.87263E-04 Markov E=    -64.23122110     t=      676.1
 GROUPROTATION> Rotating group NH2 by    -117.1808314809362     
 GROUPROTATION> Rotating group AMIDE by    -109.6243229418060     
Qu       4868 E=      -60.5535722293 steps=  229 RMS= 0.82851E-04 Markov E=    -64.23122110     t=      676.2
 GROUPROTATION> Rotating group COO by     151.1937232086811     
 GROUPROTATION> Rotating group NH2 by    -125.0792946158838     
 GROUPROTATION> Rotating group 2CH2CH3 by     14.70048120236801     
Qu       4869 E=      -63.0699752196 steps=  224 RMS= 0.69039E-04 Markov E=    -64.23122110     t=      676.3
 GROUPROTATION> Rotating group COO by    -150.1635208019117     
 GROUPROTATION> Rotating group NH2 by    -59.29180068881863     
 GROUPROTATION> Rotating group AMIDE by    -44.15000831638433     
Qu       4870 E=      -64.2312205355 steps=  228 RMS= 0.82238E-04 Markov E=    -64.23122110     t=      676.4
 GROUPROTATION> Rotating group COO by     8.907175167949983     
 GROUPROTATION> Rotating group NH2 by     23.11383330917105     
 GROUPROTATION> Rotating group AMIDE by    -123.3143356217701     
 GROUPROTATION> Rotating group 2CH2CH3 by     115.5927385890571     
Qu       4871 E=      -59.1628460204 steps=  261 RMS= 0.49435E-04 Markov E=    -64.23122054     t=      676.6
 GROUPROTATION> Rotating group COO by    -128.4110499603609     
 GROUPROTATION> Rotating group NH2 by    -88.23788043392742     
Qu       4872 E=      -63.0699756173 steps=  221 RMS= 0.98114E-04 Markov E=    -64.23122054     t=      676.7
 GROUPROTATION> Rotating group NH2 by    -52.16735023640135     
 GROUPROTATION> Rotating group AMIDE by    -173.3413627779068     
 GROUPROTATION> Rotating group CH2CH31 by     41.82259197986317     
Qu       4873 E=      -60.5535721829 steps=  219 RMS= 0.44317E-04 Markov E=    -63.06997562     t=      676.8
 GROUPROTATION> Rotating group COO by    -89.29965285597605     
 GROUPROTATION> Rotating group NH2 by    -162.0969774113746     
 GROUPROTATION> Rotating group CH2CH31 by    -143.9843899341953     
 GROUPROTATION> Rotating group O2CH2CH3 by     34.40016856543707     
Qu       4874 E=      -63.1044420802 steps=  247 RMS= 0.80817E-04 Markov E=    -63.06997562     t=      677.0
 GROUPROTATION> Rotating group CH2CH31 by     146.0009544001982     
 GROUPROTATION> Rotating group 2CH2CH3 by    -71.14197330070374     
Qu       4875 E=      -63.7701915004 steps=  249 RMS= 0.72103E-04 Markov E=    -63.10444208     t=      677.1
 GROUPROTATION> Rotating group AMIDE by     98.79813756158931     
 GROUPROTATION> Rotating group CH2CH32 by    -15.08225261147670     
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.29853625142366     
Qu       4876 E=      -61.7474176868 steps=  289 RMS= 0.63724E-04 Markov E=    -63.77019150     t=      677.3
 GROUPROTATION> Rotating group NH2 by    -118.7215832405948     
 GROUPROTATION> Rotating group AMIDE by     5.243934052977020     
 GROUPROTATION> Rotating group CH2CH31 by     55.36990862994319     
 GROUPROTATION> Rotating group CH2CH32 by     126.5860264582469     
 GROUPROTATION> Rotating group O2CH2CH3 by    -96.16258736036863     
Qu       4877 E=      -60.9134308647 steps=  248 RMS= 0.95205E-04 Markov E=    -63.77019150     t=      677.4
 GROUPROTATION> Rotating group AMIDE by    -145.7059932238394     
 GROUPROTATION> Rotating group CH2CH31 by    -68.91622271342962     
Qu       4878 E=      -57.6964131499 steps=  233 RMS= 0.78855E-04 Markov E=    -60.91343086     t=      677.5
 GROUPROTATION> Rotating group COO by    -162.4421267359819     
 GROUPROTATION> Rotating group CH2CH32 by     127.6219939065726     
 GROUPROTATION> Rotating group 2CH2CH3 by    -6.768616469021424     
Qu       4879 E=      -58.4288748005 steps=  214 RMS= 0.51624E-04 Markov E=    -57.69641315     t=      677.6
 GROUPROTATION> Rotating group NH2 by    -24.18820729015992     
Qu       4880 E=      -58.4288748249 steps=  194 RMS= 0.28988E-04 Markov E=    -58.42887480     t=      677.8
 GROUPROTATION> Rotating group COO by    -23.83690730593250     
 GROUPROTATION> Rotating group CH2CH32 by    -149.2232736867631     
 GROUPROTATION> Rotating group 2CH2CH3 by    -84.87815287867150     
 GROUPROTATION> Rotating group O2CH2CH3 by     88.92779314495915     
Qu       4881 E=      -58.3977446889 steps=  250 RMS= 0.75778E-04 Markov E=    -58.42887482     t=      677.9
 GROUPROTATION> Rotating group COO by   -0.3838850672237415     
 GROUPROTATION> Rotating group AMIDE by    -49.89888161571367     
 GROUPROTATION> Rotating group O2CH2CH3 by    -39.60929322710565     
Qu       4882 E=      -58.3977447104 steps=  257 RMS= 0.40641E-04 Markov E=    -58.39774469     t=      678.0
 GROUPROTATION> Rotating group COO by     90.19952534904334     
 GROUPROTATION> Rotating group AMIDE by    -168.1365994642838     
 GROUPROTATION> Rotating group 2CH2CH3 by     63.94704154324515     
Qu       4883 E=      -62.3200120199 steps=  269 RMS= 0.16238E-04 Markov E=    -58.39774471     t=      678.2
 GROUPROTATION> Rotating group NH2 by     98.47023742317018     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.6126314808095     
 GROUPROTATION> Rotating group O2CH2CH3 by    -102.0270054259458     
Qu       4884 E=      -54.3121262114 steps=  275 RMS= 0.93436E-04 Markov E=    -62.32001202     t=      678.4
 GROUPROTATION> Rotating group COO by    -81.51628837647284     
 GROUPROTATION> Rotating group NH2 by    -43.67631779288029     
 GROUPROTATION> Rotating group AMIDE by    -168.2311220295038     
 GROUPROTATION> Rotating group CH2CH32 by    -99.50323769797288     
 GROUPROTATION> Rotating group 2CH2CH3 by    -13.97433564398483     
Qu       4885 E=      -60.6642803006 steps=  207 RMS= 0.71498E-04 Markov E=    -62.32001202     t=      678.5
 GROUPROTATION> Rotating group COO by    -99.07090415667052     
 GROUPROTATION> Rotating group NH2 by     120.2375929042102     
 GROUPROTATION> Rotating group 2CH2CH3 by     54.55816010974253     
Qu       4886 E=      -60.7889971426 steps=  273 RMS= 0.86107E-04 Markov E=    -60.66428030     t=      678.6
 GROUPROTATION> Rotating group CH2CH31 by    -170.6095733302391     
Qu       4887 E=      -60.8842945003 steps=  238 RMS= 0.40269E-04 Markov E=    -60.78899714     t=      678.8
 GROUPROTATION> Rotating group NH2 by     88.05110511797842     
Qu       4888 E=      -59.6668947396 steps=  183 RMS= 0.84371E-04 Markov E=    -60.88429450     t=      678.9
 GROUPROTATION> Rotating group COO by     85.09664869678382     
 GROUPROTATION> Rotating group NH2 by     25.68434081365705     
 GROUPROTATION> Rotating group CH2CH31 by    -40.41767511747940     
Qu       4889 E=      -59.6668952342 steps=  251 RMS= 0.89024E-05 Markov E=    -59.66689474     t=      679.0
 GROUPROTATION> Rotating group COO by    -4.642717303822135     
Qu       4890 E=      -59.6668951059 steps=  164 RMS= 0.95649E-04 Markov E=    -59.66689523     t=      679.1
 GROUPROTATION> Rotating group NH2 by    -2.118988627735663     
Qu       4891 E=      -59.6668951422 steps=  161 RMS= 0.99792E-04 Markov E=    -59.66689511     t=      679.2
 GROUPROTATION> Rotating group COO by    -44.70942810074423     
 GROUPROTATION> Rotating group NH2 by     178.3326002052061     
 GROUPROTATION> Rotating group AMIDE by    -153.1611175769306     
 GROUPROTATION> Rotating group O2CH2CH3 by     109.6235799497801     
Qu       4892 E=      -61.7018477460 steps=  283 RMS= 0.81961E-04 Markov E=    -59.66689514     t=      679.3
 GROUPROTATION> Rotating group COO by    -73.60928201513930     
 GROUPROTATION> Rotating group NH2 by     28.53980988306197     
 GROUPROTATION> Rotating group O2CH2CH3 by    -90.05317143480136     
Qu       4893 E=      -63.4089884981 steps=  266 RMS= 0.65402E-04 Markov E=    -61.70184775     t=      679.5
 GROUPROTATION> Rotating group AMIDE by    -67.77149781738188     
 GROUPROTATION> Rotating group CH2CH32 by    -4.955380517449337     
 GROUPROTATION> Rotating group O2CH2CH3 by     5.894932811310678     
Qu       4894 E=      -63.4089884987 steps=  255 RMS= 0.44001E-04 Markov E=    -63.40898850     t=      679.6
 GROUPROTATION> Rotating group AMIDE by    -25.90358210483057     
 GROUPROTATION> Rotating group CH2CH31 by    -131.5169404121340     
 GROUPROTATION> Rotating group 2CH2CH3 by     28.81255743965538     
Qu       4895 E=      -64.2312205745 steps=  223 RMS= 0.85743E-04 Markov E=    -63.40898850     t=      679.7
 GROUPROTATION> Rotating group COO by    -62.39648782887343     
 GROUPROTATION> Rotating group CH2CH32 by     100.1930571753780     
 GROUPROTATION> Rotating group O2CH2CH3 by     154.2918584352823     
Qu       4896 E=      -60.1718090676 steps=  232 RMS= 0.39078E-04 Markov E=    -64.23122057     t=      679.9
 GROUPROTATION> Rotating group NH2 by    -95.99754768689139     
 GROUPROTATION> Rotating group CH2CH31 by    -127.2676078901081     
 GROUPROTATION> Rotating group 2CH2CH3 by    -126.4138792681024     
Qu       4897 E=      -59.7081814662 steps=  218 RMS= 0.85844E-04 Markov E=    -64.23122057     t=      680.0
 GROUPROTATION> Rotating group CH2CH31 by    -34.04823468583032     
Qu       4898 E=      -64.2312206949 steps=  228 RMS= 0.50285E-04 Markov E=    -64.23122057     t=      680.1
 GROUPROTATION> Rotating group COO by    -121.6844657411787     
 GROUPROTATION> Rotating group NH2 by    -112.8370587455382     
 GROUPROTATION> Rotating group AMIDE by     24.67306665020276     
 GROUPROTATION> Rotating group CH2CH32 by    -34.32934447889433     
 GROUPROTATION> Rotating group O2CH2CH3 by     109.0460089778444     
Qu       4899 E=      -60.6039566417 steps=  259 RMS= 0.57370E-04 Markov E=    -64.23122069     t=      680.3
 GROUPROTATION> Rotating group NH2 by     93.48345756059592     
 GROUPROTATION> Rotating group 2CH2CH3 by     64.05060080694285     
Qu       4900 E=      -63.7701915001 steps=  264 RMS= 0.68069E-04 Markov E=    -64.23122069     t=      680.4
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by     147.3640833515608     
 GROUPROTATION> Rotating group 2CH2CH3 by     117.0108900158237     
Qu       4901 E=      -60.6039558764 steps=  261 RMS= 0.53141E-04 Markov E=    -63.77019150     t=      680.6
 GROUPROTATION> Rotating group COO by    -35.44094634333325     
 GROUPROTATION> Rotating group NH2 by    -108.0941397252920     
 GROUPROTATION> Rotating group AMIDE by     62.96870354663176     
 GROUPROTATION> Rotating group CH2CH31 by     165.9976277063415     
 GROUPROTATION> Rotating group CH2CH32 by     9.633090310200595     
 GROUPROTATION> Rotating group 2CH2CH3 by     77.56386026255329     
Qu       4902 E=      -59.8042282661 steps=  252 RMS= 0.63543E-04 Markov E=    -60.60395588     t=      680.7
 GROUPROTATION> Rotating group CH2CH31 by    -153.0944992064291     
 GROUPROTATION> Rotating group 2CH2CH3 by   -0.7510501749991194     
 GROUPROTATION> Rotating group O2CH2CH3 by    -102.7037703284154     
Qu       4903 E=      -62.7234699738 steps=  308 RMS= 0.90977E-04 Markov E=    -59.80422827     t=      680.9
 GROUPROTATION> Rotating group NH2 by    -90.56264965948633     
 GROUPROTATION> Rotating group AMIDE by    -40.12903710055414     
 GROUPROTATION> Rotating group CH2CH31 by    -87.04885793296707     
Qu       4904 E=      -62.3200120185 steps=  233 RMS= 0.69411E-04 Markov E=    -62.72346997     t=      681.0
 GROUPROTATION> Rotating group NH2 by    -77.59071384524975     
 GROUPROTATION> Rotating group AMIDE by     167.6053280525575     
 GROUPROTATION> Rotating group CH2CH31 by     177.7568948552288     
 GROUPROTATION> Rotating group CH2CH32 by    -21.69166526931249     
 GROUPROTATION> Rotating group 2CH2CH3 by     114.6327075073155     
 GROUPROTATION> Rotating group O2CH2CH3 by    -52.64934570078295     
Qu       4905 E=      -58.0617226867 steps=  303 RMS= 0.67490E-04 Markov E=    -62.32001202     t=      681.2
 GROUPROTATION> Rotating group COO by    -90.91113330727927     
 GROUPROTATION> Rotating group NH2 by     70.08097563482997     
 GROUPROTATION> Rotating group AMIDE by    -132.3817069701142     
 GROUPROTATION> Rotating group CH2CH31 by     168.9092242783628     
 GROUPROTATION> Rotating group 2CH2CH3 by     105.5138668886475     
Qu       4906 E=      -59.2154245961 steps=  270 RMS= 0.91491E-04 Markov E=    -62.32001202     t=      681.4
 GROUPROTATION> Rotating group COO by    -162.1978613691796     
 GROUPROTATION> Rotating group NH2 by    -101.3501475739058     
 GROUPROTATION> Rotating group AMIDE by     33.35971905986053     
Qu       4907 E=      -61.3272464802 steps=  195 RMS= 0.75338E-04 Markov E=    -62.32001202     t=      681.5
 GROUPROTATION> Rotating group NH2 by     13.58170729793934     
Qu       4908 E=      -62.3200116422 steps=  192 RMS= 0.92150E-04 Markov E=    -62.32001202     t=      681.6
 GROUPROTATION> Rotating group COO by    -48.77629923314790     
 GROUPROTATION> Rotating group NH2 by     135.1569112587809     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.15714113995868     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.6887191470366     
Qu       4909 E=      -60.1261904751 steps=  210 RMS= 0.34743E-04 Markov E=    -62.32001164     t=      681.7
 GROUPROTATION> Rotating group COO by    -102.3862028426275     
 GROUPROTATION> Rotating group NH2 by     135.6962947386873     
 GROUPROTATION> Rotating group AMIDE by     29.89837727667296     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.3037174675298     
Qu       4910 E=      -60.2679427831 steps=  285 RMS= 0.58267E-04 Markov E=    -62.32001164     t=      681.9
 GROUPROTATION> Rotating group COO by    -104.3819338367359     
 GROUPROTATION> Rotating group NH2 by     77.82296092794670     
 GROUPROTATION> Rotating group AMIDE by     49.38116569927882     
 GROUPROTATION> Rotating group CH2CH31 by     110.7530416342776     
 GROUPROTATION> Rotating group CH2CH32 by     103.3870240502054     
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.17883234971353     
Qu       4911 E=      -60.5567185225 steps=  251 RMS= 0.62891E-04 Markov E=    -62.32001164     t=      682.0
 GROUPROTATION> Rotating group COO by    -101.6892307636571     
 GROUPROTATION> Rotating group NH2 by   -0.3756367591759258     
Qu       4912 E=      -62.3200121385 steps=  232 RMS= 0.98072E-04 Markov E=    -62.32001164     t=      682.1
 GROUPROTATION> Rotating group O2CH2CH3 by    -142.3616690504340     
Qu       4913 E=      -60.9983596840 steps=  227 RMS= 0.37292E-04 Markov E=    -62.32001214     t=      682.3
 GROUPROTATION> Rotating group NH2 by    -111.8814080678683     
 GROUPROTATION> Rotating group CH2CH31 by    -57.97697065945005     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.66332397787181     
Qu       4914 E=      -59.9298593824 steps=  312 RMS= 0.86791E-04 Markov E=    -62.32001214     t=      682.4
 GROUPROTATION> Rotating group COO by     36.35246425522332     
 GROUPROTATION> Rotating group 2CH2CH3 by     35.62562998325873     
Qu       4915 E=      -62.3200125213 steps=  247 RMS= 0.92565E-04 Markov E=    -62.32001214     t=      682.6
 GROUPROTATION> Rotating group NH2 by    -32.43651731154930     
 GROUPROTATION> Rotating group AMIDE by     75.39305438089139     
 GROUPROTATION> Rotating group CH2CH31 by     38.33085676013607     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.4775246305380     
Qu       4916 E=      -60.6462253750 steps=  306 RMS= 0.82243E-04 Markov E=    -62.32001252     t=      682.7
 GROUPROTATION> Rotating group COO by    -178.8025023813862     
 GROUPROTATION> Rotating group NH2 by     26.42676525487841     
 GROUPROTATION> Rotating group CH2CH31 by    -130.9487202745849     
Qu       4917 E=      -60.7296728856 steps=  249 RMS= 0.34697E-04 Markov E=    -62.32001252     t=      682.9
 GROUPROTATION> Rotating group COO by     41.45296524592872     
 GROUPROTATION> Rotating group CH2CH31 by    -150.2404295112447     
Qu       4918 E=      -60.7296733543 steps=  245 RMS= 0.52275E-04 Markov E=    -62.32001252     t=      683.0
 GROUPROTATION> Rotating group COO by     51.55636833787646     
 GROUPROTATION> Rotating group NH2 by    -82.67827950919019     
 GROUPROTATION> Rotating group 2CH2CH3 by     23.27049841323741     
 GROUPROTATION> Rotating group O2CH2CH3 by    -37.74943927339803     
Qu       4919 E=      -61.3272466577 steps=  259 RMS= 0.68203E-04 Markov E=    -62.32001252     t=      683.2
 GROUPROTATION> Rotating group COO by    -148.2377140655890     
 GROUPROTATION> Rotating group AMIDE by    -123.4260286744058     
 GROUPROTATION> Rotating group 2CH2CH3 by     155.9568367340821     
 GROUPROTATION> Rotating group O2CH2CH3 by    -42.19037301503044     
Qu       4920 E=      -58.0711041270 steps=  307 RMS= 0.98801E-04 Markov E=    -62.32001252     t=      683.3
 GROUPROTATION> Rotating group COO by    -130.5044533878306     
 GROUPROTATION> Rotating group NH2 by    -48.26662573764123     
Qu       4921 E=      -62.3200113709 steps=  217 RMS= 0.94932E-04 Markov E=    -62.32001252     t=      683.5
 GROUPROTATION> Rotating group COO by     42.44672781722502     
 GROUPROTATION> Rotating group AMIDE by     145.9520181023926     
Qu       4922 E=      -59.6418981268 steps=  239 RMS= 0.31567E-04 Markov E=    -62.32001137     t=      683.6
 GROUPROTATION> Rotating group AMIDE by     12.29981762369491     
 GROUPROTATION> Rotating group CH2CH32 by    -73.41100999506250     
Qu       4923 E=      -63.4083067713 steps=  233 RMS= 0.91076E-04 Markov E=    -62.32001137     t=      683.7
 GROUPROTATION> Rotating group NH2 by     117.4447805441298     
Qu       4924 E=      -63.1044420225 steps=  202 RMS= 0.87461E-04 Markov E=    -63.40830677     t=      683.8
 GROUPROTATION> Rotating group COO by     179.2794561590484     
 GROUPROTATION> Rotating group NH2 by    -84.15358489609810     
Qu       4925 E=      -62.4392340604 steps=  252 RMS= 0.90117E-05 Markov E=    -63.40830677     t=      684.0
 GROUPROTATION> Rotating group COO by     164.0540027723152     
 GROUPROTATION> Rotating group NH2 by    -5.144588393388858     
 GROUPROTATION> Rotating group CH2CH31 by    -33.82726867659292     
 GROUPROTATION> Rotating group CH2CH32 by    -29.28266944581173     
 GROUPROTATION> Rotating group O2CH2CH3 by    -69.96783442742533     
Qu       4926 E=      -62.4392335504 steps=  341 RMS= 0.96952E-04 Markov E=    -62.43923406     t=      684.2
 GROUPROTATION> Rotating group COO by     20.33934468000477     
Qu       4927 E=      -62.4392335051 steps=  200 RMS= 0.81534E-04 Markov E=    -62.43923355     t=      684.3
 GROUPROTATION> Rotating group AMIDE by    -117.3741924633662     
 GROUPROTATION> Rotating group 2CH2CH3 by    -55.18159507427557     
Qu       4928 E=      -58.2848372507 steps=  272 RMS= 0.77688E-04 Markov E=    -62.43923351     t=      684.4
 GROUPROTATION> Rotating group COO by    -133.9706366840665     
Qu       4929 E=      -62.4392338145 steps=  203 RMS= 0.80631E-04 Markov E=    -62.43923351     t=      684.6
 GROUPROTATION> Rotating group COO by     166.9016234021235     
 GROUPROTATION> Rotating group AMIDE by    -2.859999774287483     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.62271831136498     
Qu       4930 E=      -62.4392335507 steps=  334 RMS= 0.86768E-04 Markov E=    -62.43923381     t=      684.8
 GROUPROTATION> Rotating group NH2 by     89.82703619912816     
 GROUPROTATION> Rotating group AMIDE by     166.4553425255067     
Qu       4931 E=      -60.6642804017 steps=  203 RMS= 0.51057E-04 Markov E=    -62.43923355     t=      684.9
 GROUPROTATION> Rotating group NH2 by     61.70068236512697     
 GROUPROTATION> Rotating group CH2CH31 by     12.98796603973631     
Qu       4932 E=      -63.4083067345 steps=  243 RMS= 0.66265E-04 Markov E=    -62.43923355     t=      685.0
 GROUPROTATION> Rotating group COO by    -163.8440647625450     
 GROUPROTATION> Rotating group NH2 by    -11.04762271786202     
 GROUPROTATION> Rotating group AMIDE by     11.18316272441810     
 GROUPROTATION> Rotating group CH2CH31 by     37.66707706314243     
Qu       4933 E=      -63.4083071103 steps=  224 RMS= 0.54265E-04 Markov E=    -63.40830673     t=      685.1
 GROUPROTATION> Rotating group 2CH2CH3 by    -67.41921704198050     
 GROUPROTATION> Rotating group O2CH2CH3 by    -82.06648137882830     
Qu       4934 E=      -60.1861798538 steps=  323 RMS= 0.97067E-04 Markov E=    -63.40830711     t=      685.3
 GROUPROTATION> Rotating group NH2 by     123.3192567302211     
 GROUPROTATION> Rotating group CH2CH32 by     65.10562165413144     
 GROUPROTATION> Rotating group 2CH2CH3 by     133.5827122911647     
Qu       4935 E=      -55.8920395276 steps=  232 RMS= 0.44920E-04 Markov E=    -60.18617985     t=      685.4
 GROUPROTATION> Rotating group CH2CH31 by     84.19420408508829     
Qu       4936 E=      -60.1861798566 steps=  249 RMS= 0.70720E-04 Markov E=    -60.18617985     t=      685.6
 GROUPROTATION> Rotating group NH2 by     6.005496567468516     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.47542401929564     
Qu       4937 E=      -61.0127087059 steps=  249 RMS= 0.93823E-04 Markov E=    -60.18617986     t=      685.7
 GROUPROTATION> Rotating group COO by     161.2136716834659     
 GROUPROTATION> Rotating group NH2 by    -149.3326756787029     
 GROUPROTATION> Rotating group CH2CH32 by    -145.9418665196619     
Qu       4938 E=      -59.3047634802 steps=  210 RMS= 0.36787E-04 Markov E=    -61.01270871     t=      685.8
 GROUPROTATION> Rotating group COO by    -45.54631089814521     
 GROUPROTATION> Rotating group CH2CH31 by    -72.68673093505657     
 GROUPROTATION> Rotating group CH2CH32 by     99.53424269465320     
 GROUPROTATION> Rotating group 2CH2CH3 by    -22.61606458023488     
Qu       4939 E=      -60.1718094907 steps=  211 RMS= 0.61316E-04 Markov E=    -61.01270871     t=      686.0
 GROUPROTATION> Rotating group COO by    -131.3593680009506     
 GROUPROTATION> Rotating group NH2 by    -51.02582384606151     
 GROUPROTATION> Rotating group CH2CH31 by    -70.32334874544804     
 GROUPROTATION> Rotating group CH2CH32 by     120.7792833294173     
Qu       4940 E=      -60.1718090676 steps=  231 RMS= 0.52368E-04 Markov E=    -61.01270871     t=      686.1
 GROUPROTATION> Rotating group COO by     71.74899816362024     
 GROUPROTATION> Rotating group NH2 by    -129.7341489164054     
 GROUPROTATION> Rotating group AMIDE by    -19.72197860938387     
Qu       4941 E=      -59.1111957727 steps=  228 RMS= 0.25996E-04 Markov E=    -60.17180907     t=      686.2
 GROUPROTATION> Rotating group CH2CH31 by     66.08062853410890     
 GROUPROTATION> Rotating group O2CH2CH3 by    -52.87145352989172     
Qu       4942 E=      -60.1421747250 steps=  323 RMS= 0.79906E-04 Markov E=    -60.17180907     t=      686.4
 GROUPROTATION> Rotating group NH2 by     75.99346250308328     
 GROUPROTATION> Rotating group AMIDE by    -64.85148019439161     
 GROUPROTATION> Rotating group CH2CH32 by     112.7978058452140     
Qu       4943 E=      -60.1280688443 steps=  274 RMS= 0.69542E-04 Markov E=    -60.14217472     t=      686.6
 GROUPROTATION> Rotating group COO by     9.387263952366869     
 GROUPROTATION> Rotating group NH2 by    -81.76654709802067     
Qu       4944 E=      -59.1853352704 steps=  211 RMS= 0.94929E-04 Markov E=    -60.12806884     t=      686.7
 GROUPROTATION> Rotating group COO by     39.78635514074135     
 GROUPROTATION> Rotating group CH2CH31 by     108.3438729233060     
 GROUPROTATION> Rotating group CH2CH32 by     157.3194990380001     
 GROUPROTATION> Rotating group 2CH2CH3 by    -147.2209106380471     
Qu       4945 E=      -61.6564510694 steps=  283 RMS= 0.67538E-04 Markov E=    -59.18533527     t=      686.8
 GROUPROTATION> Rotating group COO by    -68.49400998964067     
 GROUPROTATION> Rotating group NH2 by    -138.9857471059161     
Qu       4946 E=      -62.3247268729 steps=  212 RMS= 0.97121E-04 Markov E=    -61.65645107     t=      687.0
 GROUPROTATION> Rotating group COO by    -107.8986163847085     
 GROUPROTATION> Rotating group NH2 by     160.1694606463850     
 GROUPROTATION> Rotating group CH2CH31 by     78.70978762289911     
 GROUPROTATION> Rotating group CH2CH32 by    -132.3618764517539     
Qu       4947 E=      -62.0126172476 steps=  254 RMS= 0.72646E-04 Markov E=    -62.32472687     t=      687.1
 GROUPROTATION> Rotating group COO by     168.1952062517672     
 GROUPROTATION> Rotating group NH2 by    -67.75849865414503     
 GROUPROTATION> Rotating group CH2CH31 by     24.32806704391952     
 GROUPROTATION> Rotating group O2CH2CH3 by     147.2918773121028     
Qu       4948 E=      -59.9422827259 steps=  290 RMS= 0.74273E-04 Markov E=    -62.01261725     t=      687.3
 GROUPROTATION> Rotating group COO by    -73.23881266168597     
 GROUPROTATION> Rotating group O2CH2CH3 by     131.1603241880181     
Qu       4949 E=      -60.7456291749 steps=  309 RMS= 0.74145E-04 Markov E=    -62.01261725     t=      687.4
 GROUPROTATION> Rotating group NH2 by    -23.36823411945022     
 GROUPROTATION> Rotating group AMIDE by     147.9934190747141     
Qu       4950 E=      -59.4929542423 steps=  221 RMS= 0.91451E-04 Markov E=    -62.01261725     t=      687.6
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group AMIDE by     115.7484880144053     
Qu       4951 E=      -59.4929542417 steps=  252 RMS= 0.97773E-04 Markov E=    -62.01261725     t=      687.7
 GROUPROTATION> Rotating group COO by     102.9962572303522     
 GROUPROTATION> Rotating group AMIDE by     34.71158575713837     
 GROUPROTATION> Rotating group CH2CH31 by    -159.0890965411192     
 GROUPROTATION> Rotating group O2CH2CH3 by    -166.8568728001246     
Qu       4952 E=      -57.6629755572 steps=  243 RMS= 0.63942E-04 Markov E=    -62.01261725     t=      687.8
 GROUPROTATION> Rotating group COO by    -91.06314811426060     
 GROUPROTATION> Rotating group NH2 by     132.1147565278540     
 GROUPROTATION> Rotating group AMIDE by    -54.31514925117849     
 GROUPROTATION> Rotating group CH2CH32 by    -61.97260308255485     
 GROUPROTATION> Rotating group 2CH2CH3 by    -145.4809805455563     
Qu       4953 E=      -59.0136712980 steps=  253 RMS= 0.47573E-04 Markov E=    -62.01261725     t=      688.0
 GROUPROTATION> Rotating group COO by    -163.1060753264071     
 GROUPROTATION> Rotating group NH2 by    -147.6705590832192     
 GROUPROTATION> Rotating group AMIDE by    -157.2696312081488     
Qu       4954 E=      -60.6897920020 steps=  209 RMS= 0.94947E-04 Markov E=    -62.01261725     t=      688.1
 GROUPROTATION> Rotating group CH2CH32 by    -108.5704921625515     
 GROUPROTATION> Rotating group 2CH2CH3 by     33.37889640458604     
Qu       4955 E=      -63.0699757673 steps=  230 RMS= 0.51736E-04 Markov E=    -62.01261725     t=      688.2
 GROUPROTATION> Rotating group NH2 by    -79.38355526457336     
 GROUPROTATION> Rotating group CH2CH32 by     6.128335600566874     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.4143246428080     
 GROUPROTATION> Rotating group O2CH2CH3 by    -131.9970025656420     
Qu       4956 E=      -58.0724514218 steps=  230 RMS= 0.99264E-04 Markov E=    -63.06997577     t=      688.4
 GROUPROTATION> Rotating group COO by     99.83665573033788     
 GROUPROTATION> Rotating group NH2 by     171.5369841593078     
 GROUPROTATION> Rotating group AMIDE by     43.78049360900999     
 GROUPROTATION> Rotating group CH2CH32 by     3.305001237057006     
 GROUPROTATION> Rotating group 2CH2CH3 by    -23.35881957882611     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.0221450004829     
Qu       4957 E=      -61.6336620331 steps=  279 RMS= 0.90389E-04 Markov E=    -63.06997577     t=      688.5
 GROUPROTATION> Rotating group COO by     37.11924875819561     
 GROUPROTATION> Rotating group NH2 by    -136.2277814036938     
 GROUPROTATION> Rotating group CH2CH32 by    -28.97449410711875     
Qu       4958 E=      -63.7701916740 steps=  218 RMS= 0.85612E-04 Markov E=    -63.06997577     t=      688.6
 GROUPROTATION> Rotating group COO by    -28.48030236187283     
 GROUPROTATION> Rotating group NH2 by    -122.6714868854138     
 GROUPROTATION> Rotating group CH2CH31 by     11.69345037003081     
 GROUPROTATION> Rotating group O2CH2CH3 by    -68.80206384749791     
Qu       4959 E=      -64.2312211458 steps=  273 RMS= 0.69983E-04 Markov E=    -63.77019167     t=      688.8
 GROUPROTATION> Rotating group NH2 by     26.43121802192749     
 GROUPROTATION> Rotating group CH2CH31 by     164.7241807407368     
Qu       4960 E=      -63.4089888970 steps=  217 RMS= 0.84374E-04 Markov E=    -64.23122115     t=      688.9
 GROUPROTATION> Rotating group COO by    -19.71295656308071     
 GROUPROTATION> Rotating group AMIDE by    -102.8708789021507     
Qu       4961 E=      -60.7794916327 steps=  246 RMS= 0.65918E-04 Markov E=    -63.40898890     t=      689.0
 GROUPROTATION> Rotating group COO by     29.74147395562918     
 GROUPROTATION> Rotating group NH2 by    -143.9578797169649     
 GROUPROTATION> Rotating group 2CH2CH3 by     164.6240521890269     
 GROUPROTATION> Rotating group O2CH2CH3 by     104.4130624921028     
Qu       4962 E=      -59.5945995316 steps=  357 RMS= 0.64400E-04 Markov E=    -63.40898890     t=      689.3
 GROUPROTATION> Rotating group COO by     176.9982696550427     
 GROUPROTATION> Rotating group O2CH2CH3 by    -93.94600464000193     
Qu       4963 E=      -60.1861790529 steps=  242 RMS= 0.54672E-04 Markov E=    -63.40898890     t=      689.4
 GROUPROTATION> Rotating group COO by    -171.7770248950955     
 GROUPROTATION> Rotating group CH2CH32 by     88.23968835142695     
 GROUPROTATION> Rotating group O2CH2CH3 by    -57.83453904714290     
Qu       4964 E=      -60.7296728837 steps=  275 RMS= 0.92213E-04 Markov E=    -63.40898890     t=      689.6
 GROUPROTATION> Rotating group CH2CH32 by   -0.3146510289919346     
Qu       4965 E=      -63.4089888544 steps=  177 RMS= 0.96860E-04 Markov E=    -63.40898890     t=      689.6
 GROUPROTATION> Rotating group NH2 by     7.374688437933888     
Qu       4966 E=      -63.4089885978 steps=  171 RMS= 0.88460E-04 Markov E=    -63.40898885     t=      689.7
 GROUPROTATION> Rotating group COO by    -73.65405364548000     
 GROUPROTATION> Rotating group CH2CH32 by     75.36937413205418     
Qu       4967 E=      -60.7296732231 steps=  215 RMS= 0.91194E-04 Markov E=    -63.40898860     t=      689.9
 GROUPROTATION> Rotating group COO by     69.94791889507184     
 GROUPROTATION> Rotating group AMIDE by     60.08021510218182     
 GROUPROTATION> Rotating group 2CH2CH3 by    -136.8531867954119     
Qu       4968 E=      -60.7146424227 steps=  263 RMS= 0.89040E-04 Markov E=    -63.40898860     t=      690.0
 GROUPROTATION> Rotating group COO by     114.7741999929802     
 GROUPROTATION> Rotating group NH2 by    -93.15875570704021     
 GROUPROTATION> Rotating group CH2CH31 by    -79.94553412291909     
 GROUPROTATION> Rotating group CH2CH32 by     102.5105581523891     
 GROUPROTATION> Rotating group O2CH2CH3 by     94.89566681925750     
Qu       4969 E=      -60.7456284650 steps=  252 RMS= 0.77581E-04 Markov E=    -63.40898860     t=      690.1
 GROUPROTATION> Rotating group COO by     132.4235228875376     
 GROUPROTATION> Rotating group NH2 by     128.3245755121033     
 GROUPROTATION> Rotating group CH2CH32 by    -75.55673527529858     
 GROUPROTATION> Rotating group 2CH2CH3 by     57.50403347073417     
Qu       4970 E=      -62.3814035098 steps=  291 RMS= 0.81172E-04 Markov E=    -63.40898860     t=      690.3
 GROUPROTATION> Rotating group NH2 by    -165.0639519797965     
 GROUPROTATION> Rotating group 2CH2CH3 by     118.3086709221710     
Qu       4971 E=      -60.5925599508 steps=  271 RMS= 0.71107E-04 Markov E=    -63.40898860     t=      690.5
 GROUPROTATION> Rotating group COO by     161.6143535704149     
 GROUPROTATION> Rotating group NH2 by    -93.60390741870164     
 GROUPROTATION> Rotating group CH2CH32 by    -169.5187655660373     
 GROUPROTATION> Rotating group O2CH2CH3 by     14.30821905933120     
Qu       4972 E=      -61.6897089729 steps=  260 RMS= 0.78366E-04 Markov E=    -63.40898860     t=      690.6
 GROUPROTATION> Rotating group COO by     158.2827109670012     
 GROUPROTATION> Rotating group NH2 by    -96.86290437686895     
 GROUPROTATION> Rotating group CH2CH32 by    -125.8776590257591     
Qu       4973 E=      -61.6897089730 steps=  267 RMS= 0.78576E-04 Markov E=    -63.40898860     t=      690.8
 GROUPROTATION> Rotating group COO by     88.90650701146924     
 GROUPROTATION> Rotating group NH2 by    -27.56888545578106     
 GROUPROTATION> Rotating group AMIDE by    -148.8878347552724     
 GROUPROTATION> Rotating group CH2CH31 by    -42.99446155483584     
 GROUPROTATION> Rotating group CH2CH32 by    -176.0784090599907     
Qu       4974 E=      -60.1273216015 steps=  239 RMS= 0.69081E-04 Markov E=    -63.40898860     t=      690.9
 GROUPROTATION> Rotating group COO by     129.7096100905919     
 GROUPROTATION> Rotating group NH2 by     5.540788355774664     
 GROUPROTATION> Rotating group CH2CH31 by    -46.76748603400151     
Qu       4975 E=      -63.4089880586 steps=  228 RMS= 0.78295E-04 Markov E=    -63.40898860     t=      691.0
 GROUPROTATION> Rotating group NH2 by     154.2378513908994     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.14182285391084     
Qu       4976 E=      -61.2107968299 steps=  237 RMS= 0.64760E-04 Markov E=    -63.40898806     t=      691.2
 GROUPROTATION> Rotating group NH2 by     56.36777797339123     
 GROUPROTATION> Rotating group 2CH2CH3 by    -144.9293901919812     
Qu       4977 E=      -60.7146416423 steps=  240 RMS= 0.57237E-04 Markov E=    -63.40898806     t=      691.3
 GROUPROTATION> Rotating group COO by    -151.5690679942274     
 GROUPROTATION> Rotating group CH2CH32 by     57.05833137203975     
 GROUPROTATION> Rotating group O2CH2CH3 by    -97.37837914565618     
Qu       4978 E=      -59.5396255841 steps=  230 RMS= 0.53082E-04 Markov E=    -63.40898806     t=      691.4
 GROUPROTATION> Rotating group NH2 by    -40.33568818080895     
 GROUPROTATION> Rotating group AMIDE by    -151.5384679168360     
 GROUPROTATION> Rotating group 2CH2CH3 by     41.16152646720018     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.24085271471841     
Qu       4979 E=      -60.7794908460 steps=  246 RMS= 0.74701E-04 Markov E=    -63.40898806     t=      691.6
 GROUPROTATION> Rotating group COO by    -26.69348995174323     
Qu       4980 E=      -63.4089877907 steps=  192 RMS= 0.99755E-04 Markov E=    -63.40898806     t=      691.7
 GROUPROTATION> Rotating group COO by    -23.43817524634497     
 GROUPROTATION> Rotating group CH2CH31 by    -101.7027118358185     
 GROUPROTATION> Rotating group 2CH2CH3 by     159.4576899182240     
 GROUPROTATION> Rotating group O2CH2CH3 by    -107.0380937495734     
Qu       4981 E=      -62.3405990016 steps=  314 RMS= 0.89943E-04 Markov E=    -63.40898779     t=      691.8
 GROUPROTATION> Rotating group NH2 by     139.9081612577145     
Qu       4982 E=      -61.5750240113 steps=  200 RMS= 0.57163E-04 Markov E=    -62.34059900     t=      691.9
 GROUPROTATION> Rotating group NH2 by    -93.75987371707949     
 GROUPROTATION> Rotating group AMIDE by    -138.4972964558574     
 GROUPROTATION> Rotating group O2CH2CH3 by     169.9255719294181     
Qu       4983 E=      -54.8036037637 steps=  234 RMS= 0.67576E-04 Markov E=    -61.57502401     t=      692.1
 GROUPROTATION> Rotating group NH2 by    -128.3590905846432     
 GROUPROTATION> Rotating group AMIDE by    -66.06439827666942     
 GROUPROTATION> Rotating group CH2CH32 by     109.6104339455364     
Qu       4984 E=      -62.7253740922 steps=  245 RMS= 0.41706E-04 Markov E=    -61.57502401     t=      692.2
 GROUPROTATION> Rotating group COO by     154.6095585524656     
 GROUPROTATION> Rotating group NH2 by    -84.36478961214975     
 GROUPROTATION> Rotating group AMIDE by     35.13041551517523     
 GROUPROTATION> Rotating group CH2CH32 by    -102.9765086846197     
 GROUPROTATION> Rotating group O2CH2CH3 by    -76.74167119544309     
Qu       4985 E=      -62.4392335101 steps=  283 RMS= 0.98967E-04 Markov E=    -62.72537409     t=      692.4
 GROUPROTATION> Rotating group COO by    -152.6055457348338     
 GROUPROTATION> Rotating group NH2 by    -158.8534986118451     
 GROUPROTATION> Rotating group CH2CH31 by    -98.74241860251661     
 GROUPROTATION> Rotating group CH2CH32 by    -153.0329596838701     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.6809496573550     
Qu       4986 E=      -60.0865013799 steps=  246 RMS= 0.97551E-04 Markov E=    -62.43923351     t=      692.5
 GROUPROTATION> Rotating group COO by    -140.9394248607227     
 GROUPROTATION> Rotating group NH2 by    -142.6794963004979     
 GROUPROTATION> Rotating group CH2CH31 by    0.6207450147739380     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.23367588464762     
Qu       4987 E=      -61.5750240357 steps=  262 RMS= 0.97709E-04 Markov E=    -62.43923351     t=      692.7
 GROUPROTATION> Rotating group COO by     151.2691571469817     
 GROUPROTATION> Rotating group NH2 by    -163.0277720789153     
 GROUPROTATION> Rotating group AMIDE by    -107.7976637611876     
 GROUPROTATION> Rotating group CH2CH32 by     72.14366678349690     
 GROUPROTATION> Rotating group 2CH2CH3 by     29.39847134422616     
 GROUPROTATION> Rotating group O2CH2CH3 by    -177.4762524306849     
Qu       4988 E=      -56.4013938262 steps=  238 RMS= 0.74031E-04 Markov E=    -61.57502404     t=      692.8
 GROUPROTATION> Rotating group COO by    -50.81260147536138     
Qu       4989 E=      -61.5750239346 steps=  210 RMS= 0.57116E-04 Markov E=    -61.57502404     t=      692.9
 GROUPROTATION> Rotating group COO by    -102.1915209263440     
 GROUPROTATION> Rotating group AMIDE by     95.35730300119710     
 GROUPROTATION> Rotating group CH2CH31 by    -162.3189376028637     
 GROUPROTATION> Rotating group O2CH2CH3 by     161.9456646871153     
Qu       4990 E=      -57.4303743901 steps=  308 RMS= 0.97384E-04 Markov E=    -61.57502393     t=      693.1
 GROUPROTATION> Rotating group COO by    -20.31453388726982     
 GROUPROTATION> Rotating group NH2 by    -15.89754669805330     
 GROUPROTATION> Rotating group AMIDE by    -162.4599534996675     
Qu       4991 E=      -60.1790010887 steps=  199 RMS= 0.90895E-04 Markov E=    -61.57502393     t=      693.2
 GROUPROTATION> Rotating group CH2CH32 by     63.29472368267449     
 GROUPROTATION> Rotating group O2CH2CH3 by     58.51887029223119     
Qu       4992 E=      -60.1738603822 steps=  286 RMS= 0.46789E-04 Markov E=    -60.17900109     t=      693.4
 GROUPROTATION> Rotating group NH2 by     151.7610912652409     
 GROUPROTATION> Rotating group CH2CH32 by     158.5969105788853     
Qu       4993 E=      -59.4759867523 steps=  215 RMS= 0.78812E-04 Markov E=    -60.17386038     t=      693.5
 GROUPROTATION> Rotating group COO by     132.1574323189870     
 GROUPROTATION> Rotating group NH2 by    -86.36698578755504     
 GROUPROTATION> Rotating group AMIDE by     86.12829383021477     
Qu       4994 E=      -60.6399723239 steps=  257 RMS= 0.56257E-04 Markov E=    -59.47598675     t=      693.6
 GROUPROTATION> Rotating group AMIDE by    -116.0564296399944     
 GROUPROTATION> Rotating group CH2CH31 by     82.37544099950867     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.1434370538004     
Qu       4995 E=      -62.3247268891 steps=  279 RMS= 0.80498E-04 Markov E=    -60.63997232     t=      693.8
 GROUPROTATION> Rotating group COO by    -58.46992374596172     
 GROUPROTATION> Rotating group NH2 by    -125.4622342750681     
 GROUPROTATION> Rotating group CH2CH31 by    -60.94608014271920     
 GROUPROTATION> Rotating group CH2CH32 by    -76.18718189818634     
 GROUPROTATION> Rotating group 2CH2CH3 by    -106.1094165961438     
Qu       4996 E=      -60.9836710967 steps=  279 RMS= 0.72960E-04 Markov E=    -62.32472689     t=      693.9
 GROUPROTATION> Rotating group COO by    -54.46796733369226     
 GROUPROTATION> Rotating group NH2 by   -0.2929497119478386     
 GROUPROTATION> Rotating group AMIDE by    -159.6837930861766     
Qu       4997 E=      -60.0542938480 steps=  227 RMS= 0.53740E-04 Markov E=    -62.32472689     t=      694.1
 GROUPROTATION> Rotating group COO by    -171.5344750990540     
 GROUPROTATION> Rotating group CH2CH31 by    -117.4710166281134     
 GROUPROTATION> Rotating group O2CH2CH3 by    -167.6123634517430     
Qu       4998 E=      -60.0865014416 steps=  263 RMS= 0.83495E-04 Markov E=    -62.32472689     t=      694.2
 GROUPROTATION> Rotating group COO by     130.4690305273293     
 GROUPROTATION> Rotating group 2CH2CH3 by     1.180507804921049     
 GROUPROTATION> Rotating group O2CH2CH3 by     43.32396693208524     
Qu       4999 E=      -62.3247273984 steps=  256 RMS= 0.58547E-04 Markov E=    -62.32472689     t=      694.4
 GROUPROTATION> Rotating group AMIDE by     75.94405857520609     
Qu       5000 E=      -62.3247273774 steps=  248 RMS= 0.67806E-04 Markov E=    -62.32472740     t=      694.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
Acceptance ratio for run=     0.57540 Step=     0.00000 Angular step factor=     0.00000 T=     1.50000
Final Quench      1 energy=      -64.2312211464 steps=    2 RMS force=      0.0000097 time=      694.53
Final Quench      2 energy=      -63.7701918484 steps=    6 RMS force=      0.0000060 time=      694.53
Final Quench      3 energy=      -63.4089889183 steps=    5 RMS force=      0.0000058 time=      694.53
Final Quench      4 energy=      -63.2946147262 steps=    2 RMS force=      0.0000084 time=      694.54
Final Quench      5 energy=      -63.1438189155 steps=    0 RMS force=      0.0000071 time=      694.54
Final Quench      6 energy=      -63.1044423997 steps=    7 RMS force=      0.0000089 time=      694.54
Final Quench      7 energy=      -63.0699757677 steps=    4 RMS force=      0.0000087 time=      694.54
Final Quench      8 energy=      -63.0028011974 steps=    6 RMS force=      0.0000077 time=      694.55
Final Quench      9 energy=      -62.7610914336 steps=    2 RMS force=      0.0000073 time=      694.55
Final Quench     10 energy=      -62.7253740926 steps=    2 RMS force=      0.0000060 time=      694.55
Final Quench     11 energy=      -62.6408162889 steps=    6 RMS force=      0.0000047 time=      694.55
Final Quench     12 energy=      -62.4392340604 steps=    0 RMS force=      0.0000090 time=      694.55
Final Quench     13 energy=      -62.3814038732 steps=    4 RMS force=      0.0000097 time=      694.55
Final Quench     14 energy=      -62.3405990031 steps=    6 RMS force=      0.0000077 time=      694.56
Final Quench     15 energy=      -62.3200125234 steps=    2 RMS force=      0.0000068 time=      694.56
Final Quench     16 energy=      -62.2580383864 steps=    6 RMS force=      0.0000087 time=      694.56
Final Quench     17 energy=      -62.1701820975 steps=    4 RMS force=      0.0000089 time=      694.57
Final Quench     18 energy=      -62.0126172489 steps=    2 RMS force=      0.0000075 time=      694.57
Final Quench     19 energy=      -61.9911844908 steps=    7 RMS force=      0.0000074 time=      694.57
Final Quench     20 energy=      -61.8378467844 steps=    7 RMS force=      0.0000082 time=      694.57
Final Quench     21 energy=      -61.7935430352 steps=   11 RMS force=      0.0000061 time=      694.58
Final Quench     22 energy=      -61.7474415881 steps=    2 RMS force=      0.0000096 time=      694.58
Final Quench     23 energy=      -61.7219573894 steps=    7 RMS force=      0.0000079 time=      694.59
Final Quench     24 energy=      -61.7018483747 steps=    5 RMS force=      0.0000077 time=      694.59
Final Quench     25 energy=      -61.6797603109 steps=    2 RMS force=      0.0000096 time=      694.59
Final Quench     26 energy=      -61.6564516228 steps=    2 RMS force=      0.0000046 time=      694.59
Final Quench     27 energy=      -61.6336624647 steps=    7 RMS force=      0.0000097 time=      694.60
Final Quench     28 energy=      -61.5886227195 steps=    6 RMS force=      0.0000081 time=      694.60
Final Quench     29 energy=      -61.5267329802 steps=    6 RMS force=      0.0000088 time=      694.60
Final Quench     30 energy=      -61.4382452848 steps=    5 RMS force=      0.0000084 time=      694.61
Final Quench     31 energy=      -61.3507799886 steps=    6 RMS force=      0.0000065 time=      694.61
Final Quench     32 energy=      -61.3292775325 steps=    6 RMS force=      0.0000100 time=      694.61
Final Quench     33 energy=      -61.2899915087 steps=   11 RMS force=      0.0000098 time=      694.62
Final Quench     34 energy=      -61.2582820331 steps=    6 RMS force=      0.0000045 time=      694.62
Final Quench     35 energy=      -61.2238430699 steps=    2 RMS force=      0.0000077 time=      694.62
Final Quench     36 energy=      -61.1557301485 steps=    6 RMS force=      0.0000071 time=      694.63
Final Quench     37 energy=      -61.1115364374 steps=    6 RMS force=      0.0000051 time=      694.63
Final Quench     38 energy=      -61.0127087075 steps=    6 RMS force=      0.0000087 time=      694.63
Final Quench     39 energy=      -60.9863349573 steps=    2 RMS force=      0.0000068 time=      694.64
Final Quench     40 energy=      -60.9183789066 steps=    7 RMS force=      0.0000091 time=      694.64
Final Quench     41 energy=      -60.8842948988 steps=    2 RMS force=      0.0000084 time=      694.64
Final Quench     42 energy=      -60.8636438424 steps=   12 RMS force=      0.0000082 time=      694.65
Final Quench     43 energy=      -60.8221961172 steps=   11 RMS force=      0.0000091 time=      694.65
Final Quench     44 energy=      -60.7921580895 steps=    7 RMS force=      0.0000068 time=      694.66
Final Quench     45 energy=      -60.7456291764 steps=    6 RMS force=      0.0000047 time=      694.66
Final Quench     46 energy=      -60.7146424314 steps=    7 RMS force=      0.0000090 time=      694.66
Final Quench     47 energy=      -60.6897927625 steps=    5 RMS force=      0.0000098 time=      694.67
Final Quench     48 energy=      -60.6642809777 steps=    6 RMS force=      0.0000054 time=      694.67
Final Quench     49 energy=      -60.6399728678 steps=    7 RMS force=      0.0000082 time=      694.67
Final Quench     50 energy=      -60.6082145170 steps=    5 RMS force=      0.0000061 time=      694.68
Final Quench     51 energy=      -60.5854699842 steps=    6 RMS force=      0.0000082 time=      694.68
Final Quench     52 energy=      -60.5567185233 steps=    5 RMS force=      0.0000076 time=      694.68
Final Quench     53 energy=      -60.5236314855 steps=    7 RMS force=      0.0000089 time=      694.69
Final Quench     54 energy=      -60.4423955425 steps=   43 RMS force=      0.0000096 time=      694.71
Final Quench     55 energy=      -60.3838098403 steps=    7 RMS force=      0.0000097 time=      694.71
Final Quench     56 energy=      -60.3584278528 steps=   11 RMS force=      0.0000077 time=      694.72
Final Quench     57 energy=      -60.3105368097 steps=    7 RMS force=      0.0000089 time=      694.72
Final Quench     58 energy=      -60.2679427834 steps=    7 RMS force=      0.0000073 time=      694.73
Final Quench     59 energy=      -60.2314911068 steps=    6 RMS force=      0.0000064 time=      694.73
Final Quench     60 energy=      -60.2046871868 steps=    7 RMS force=      0.0000072 time=      694.73
Final Quench     61 energy=      -60.1815570248 steps=    6 RMS force=      0.0000075 time=      694.74
Final Quench     62 energy=      -60.1421750914 steps=    6 RMS force=      0.0000094 time=      694.74
Final Quench     63 energy=      -60.0865014437 steps=    7 RMS force=      0.0000076 time=      694.75
Final Quench     64 energy=      -60.0598091054 steps=   11 RMS force=      0.0000069 time=      694.75
Final Quench     65 energy=      -60.0154295277 steps=    6 RMS force=      0.0000097 time=      694.75
Final Quench     66 energy=      -59.9513129424 steps=    7 RMS force=      0.0000091 time=      694.76
Final Quench     67 energy=      -59.9298593859 steps=    6 RMS force=      0.0000089 time=      694.76
Final Quench     68 energy=      -59.9026273345 steps=    2 RMS force=      0.0000072 time=      694.76
Final Quench     69 energy=      -59.8553310579 steps=    7 RMS force=      0.0000091 time=      694.77
Final Quench     70 energy=      -59.8042284772 steps=    9 RMS force=      0.0000096 time=      694.77
Final Quench     71 energy=      -59.7578181179 steps=   97 RMS force=      0.0000091 time=      694.82
Final Quench     72 energy=      -59.7376816586 steps=    9 RMS force=      0.0000072 time=      694.83
Final Quench     73 energy=      -59.7081825018 steps=   11 RMS force=      0.0000093 time=      694.83
Final Quench     74 energy=      -59.6733798516 steps=    5 RMS force=      0.0000090 time=      694.84
Final Quench     75 energy=      -59.6418988266 steps=    2 RMS force=      0.0000066 time=      694.84
Final Quench     76 energy=      -59.6112425812 steps=    6 RMS force=      0.0000094 time=      694.84
Final Quench     77 energy=      -59.5808090794 steps=    6 RMS force=      0.0000056 time=      694.84
Final Quench     78 energy=      -59.5466343007 steps=   11 RMS force=      0.0000061 time=      694.85
Final Quench     79 energy=      -59.5022195655 steps=   10 RMS force=      0.0000086 time=      694.86
Final Quench     80 energy=      -59.4759868952 steps=    2 RMS force=      0.0000077 time=      694.86
Final Quench     81 energy=      -59.4384248008 steps=   10 RMS force=      0.0000091 time=      694.86
Final Quench     82 energy=      -59.4144968948 steps=    7 RMS force=      0.0000062 time=      694.87
Final Quench     83 energy=      -59.3922645103 steps=    7 RMS force=      0.0000051 time=      694.87
Final Quench     84 energy=      -59.3386413483 steps=   10 RMS force=      0.0000089 time=      694.88
Final Quench     85 energy=      -59.3047639119 steps=    2 RMS force=      0.0000073 time=      694.88
Final Quench     86 energy=      -59.2834363269 steps=    9 RMS force=      0.0000099 time=      694.88
Final Quench     87 energy=      -59.2154245988 steps=    6 RMS force=      0.0000044 time=      694.89
Final Quench     88 energy=      -59.1866496700 steps=   10 RMS force=      0.0000097 time=      694.89
Final Quench     89 energy=      -59.1628467502 steps=    6 RMS force=      0.0000054 time=      694.89
Final Quench     90 energy=      -59.1341287196 steps=   10 RMS force=      0.0000091 time=      694.90
Final Quench     91 energy=      -59.1122334577 steps=    9 RMS force=      0.0000094 time=      694.90
Final Quench     92 energy=      -59.0889908747 steps=  100 RMS force=      0.0000077 time=      694.96
Final Quench     93 energy=      -59.0529259790 steps=   22 RMS force=      0.0000088 time=      694.97
Final Quench     94 energy=      -59.0270924391 steps=    7 RMS force=      0.0000094 time=      694.97
Final Quench     95 energy=      -58.9643438125 steps=    6 RMS force=      0.0000054 time=      694.98
Final Quench     96 energy=      -58.9416264712 steps=   30 RMS force=      0.0000070 time=      694.99
Final Quench     97 energy=      -58.8585247777 steps=   11 RMS force=      0.0000056 time=      695.00
Final Quench     98 energy=      -58.8174922124 steps=    7 RMS force=      0.0000034 time=      695.00
Final Quench     99 energy=      -58.7514453715 steps=    6 RMS force=      0.0000084 time=      695.00
Final Quench    100 energy=      -58.7299280614 steps=    7 RMS force=      0.0000064 time=      695.01
