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 21:20:45
  [-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:
        2.8630034000       -1.8608086000       -0.0498317000
        2.8685473000       -0.4135274000       -0.5897621000
        2.2071451000        0.6205226000        0.3615818000
        2.9395406000        0.7177192000        1.7217800000
        2.4251119000        1.9009292000        2.5664156000
        0.8219424000        0.2522281000        0.6094295000
       -0.1432563000        0.6287151000       -0.4092224000
       -0.5384991000        2.0773399000       -0.1862746000
       -1.8088311000        2.5371847000       -0.2564541000
       -2.1339882000        3.9933457000       -0.0600605000
       -3.2919411000        4.3764825000       -0.1136999000
       -1.2402106000        4.7956487000        0.1586746000
       -2.9718475000        1.6009605000       -0.5605322000
       -2.5158879000        0.2528937000       -1.1631504000
       -3.6724660000       -0.6711604000       -1.2410274000
       -3.3420546000       -1.5636072000       -1.6156847000
       -3.9776603000       -0.8960388000       -0.2902332000
       -1.3528713000       -0.3350979000       -0.3191657000
       -0.9814384000       -1.7050835000       -0.7402671000
       -0.3720920000       -1.7977096000       -1.5368428000
       -1.3457284000       -2.8330537000       -0.1083303000
       -0.7948087000       -4.1005857000       -0.7077173000
       -2.0726338000       -2.8241154000        0.8691365000
       -3.5248736000        1.4146337000        0.3638373000
       -3.6707807000        2.0683145000       -1.2587719000
       -1.1355511000       -4.9691610000       -0.1409872000
        0.2967082000       -4.0800978000       -0.6953093000
       -1.1291299000       -4.2032245000       -1.7420312000
       -2.1428321000        0.4349876000       -2.1778408000
        0.2821260000        2.7586744000        0.0274055000
       -1.6728790000       -0.3575096000        0.7275675000
        3.4805810000       -1.9489933000        0.8462063000
        3.2660408000       -2.5419154000       -0.8025152000
        1.8492979000       -2.1851697000        0.1936529000
        3.9009324000       -0.1109086000       -0.7808829000
        2.3601362000       -0.3950602000       -1.5558937000
        2.2407899000        1.6038598000       -0.1174663000
        2.8125855000       -0.2072834000        2.2888580000
        4.0101817000        0.8498742000        1.5477267000
        1.3642479000        1.7825750000        2.7986747000
        2.5602467000        2.8435105000        2.0309566000
        2.9746519000        1.9607773000        3.5088446000
        0.3084453000        0.5289347000       -1.4007930000
  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=      -68.3789790853 steps=  200 RMS= 0.55671E-04 Markov E=    -68.37897909     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=      -65.8365432559 steps=  249 RMS= 0.81627E-04 Markov E=    -68.37897909     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=      -66.0781738843 steps=  330 RMS= 0.46307E-04 Markov E=    -65.83654326     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=      -66.3446716621 steps=  249 RMS= 0.29303E-04 Markov E=    -66.07817388     t=        0.6
 GROUPROTATION> Rotating group NH2 by    -16.53192347701253     
 GROUPROTATION> Rotating group O2CH2CH3 by     168.2162932139280     
Qu          4 E=      -62.9035284086 steps=  232 RMS= 0.52436E-04 Markov E=    -66.34467166     t=        0.7
Qu          5 E=      -66.3446716621 steps=    0 RMS= 0.29303E-04 Markov E=    -66.34467166     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=      -61.6007553853 steps=  299 RMS= 0.99848E-04 Markov E=    -66.34467166     t=        0.9
 GROUPROTATION> Rotating group CH2CH31 by     24.23757680944560     
 GROUPROTATION> Rotating group CH2CH32 by    -113.9406868038300     
Qu          7 E=      -66.0157129383 steps=  207 RMS= 0.51770E-04 Markov E=    -66.34467166     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=      -65.2133345138 steps=  230 RMS= 0.88926E-04 Markov E=    -66.01571294     t=        1.1
 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=      -63.7653157636 steps=  223 RMS= 0.77690E-04 Markov E=    -65.21333451     t=        1.3
 GROUPROTATION> Rotating group COO by    -50.91781689898860     
 GROUPROTATION> Rotating group CH2CH32 by    -113.5080706824149     
Qu         10 E=      -61.8790998458 steps=  225 RMS= 0.74918E-04 Markov E=    -65.21333451     t=        1.4
 GROUPROTATION> Rotating group COO by    -39.46322631662298     
 GROUPROTATION> Rotating group CH2CH31 by     18.83497412564084     
Qu         11 E=      -65.2133345087 steps=  205 RMS= 0.58342E-04 Markov E=    -65.21333451     t=        1.5
 GROUPROTATION> Rotating group COO by    -173.5149977925760     
 GROUPROTATION> Rotating group NH2 by     37.82544950772544     
 GROUPROTATION> Rotating group AMIDE by     151.8428266152355     
 GROUPROTATION> Rotating group CH2CH31 by     40.81161584415717     
Qu         12 E=      -62.1784422076 steps=  238 RMS= 0.57202E-04 Markov E=    -65.21333451     t=        1.6
 GROUPROTATION> Rotating group COO by    -76.15065653534042     
 GROUPROTATION> Rotating group NH2 by    -56.79336194699449     
 GROUPROTATION> Rotating group CH2CH31 by    -43.24759830917024     
 GROUPROTATION> Rotating group 2CH2CH3 by     54.53902861257501     
Qu         13 E=      -61.4955398098 steps=  247 RMS= 0.30073E-04 Markov E=    -65.21333451     t=        1.8
 GROUPROTATION> Rotating group NH2 by    -121.2247343628875     
 GROUPROTATION> Rotating group CH2CH31 by     41.57990474130680     
Qu         14 E=      -63.8050055439 steps=  225 RMS= 0.37943E-04 Markov E=    -65.21333451     t=        1.9
 GROUPROTATION> Rotating group NH2 by    -144.5773246255485     
 GROUPROTATION> Rotating group CH2CH31 by     89.86412369450183     
 GROUPROTATION> Rotating group O2CH2CH3 by    -172.0982221804976     
Qu         15 E=      -64.7567022732 steps=  251 RMS= 0.54474E-04 Markov E=    -65.21333451     t=        2.0
 GROUPROTATION> Rotating group COO by    -151.8444983606043     
Qu         16 E=      -65.2133352542 steps=  193 RMS= 0.85419E-04 Markov E=    -65.21333451     t=        2.1
 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=      -61.8478017511 steps=  218 RMS= 0.29734E-04 Markov E=    -65.21333525     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=      -62.1784422258 steps=  257 RMS= 0.76111E-04 Markov E=    -65.21333525     t=        2.4
 GROUPROTATION> Rotating group COO by    -14.33703219782936     
 GROUPROTATION> Rotating group NH2 by     126.1511500844890     
 GROUPROTATION> Rotating group CH2CH31 by    -144.2064393426083     
Qu         19 E=      -62.9669894388 steps=  210 RMS= 0.91124E-04 Markov E=    -65.21333525     t=        2.5
 GROUPROTATION> Rotating group COO by    -2.217494236563731     
 GROUPROTATION> Rotating group AMIDE by     123.6040507913821     
 GROUPROTATION> Rotating group CH2CH31 by     80.42956555537057     
 GROUPROTATION> Rotating group 2CH2CH3 by    -126.3127848193134     
Qu         20 E=      -64.3262260274 steps=  302 RMS= 0.83810E-04 Markov E=    -65.21333525     t=        2.7
 GROUPROTATION> Rotating group COO by    -43.91098041251139     
 GROUPROTATION> Rotating group NH2 by    -129.9970100449677     
 GROUPROTATION> Rotating group AMIDE by     116.7704401408002     
 GROUPROTATION> Rotating group CH2CH31 by    -76.48450137200106     
Qu         21 E=      -57.8124393049 steps=  273 RMS= 0.61924E-04 Markov E=    -64.32622603     t=        2.8
 GROUPROTATION> Rotating group NH2 by    -84.54553188224136     
 GROUPROTATION> Rotating group CH2CH31 by     124.6116605938864     
 GROUPROTATION> Rotating group CH2CH32 by    -167.2281151659818     
Qu         22 E=      -64.0695960700 steps=  223 RMS= 0.47982E-04 Markov E=    -64.32622603     t=        3.0
 GROUPROTATION> Rotating group NH2 by    -36.63676023622217     
 GROUPROTATION> Rotating group AMIDE by     53.94916276806514     
 GROUPROTATION> Rotating group CH2CH32 by     108.4606232528462     
 GROUPROTATION> Rotating group O2CH2CH3 by    -113.3191332714285     
Qu         23 E=      -63.6769186310 steps=  309 RMS= 0.90647E-04 Markov E=    -64.06959607     t=        3.1
 GROUPROTATION> Rotating group AMIDE by    -92.71440808515212     
 GROUPROTATION> Rotating group CH2CH31 by    -78.99740031531604     
 GROUPROTATION> Rotating group CH2CH32 by    -16.18462347892947     
Qu         24 E=      -66.0781743485 steps=  253 RMS= 0.67106E-04 Markov E=    -63.67691863     t=        3.3
 GROUPROTATION> Rotating group COO by    -129.3728386746249     
 GROUPROTATION> Rotating group AMIDE by    -63.28417620349791     
Qu         25 E=      -66.0781737519 steps=  244 RMS= 0.85573E-04 Markov E=    -66.07817435     t=        3.4
 GROUPROTATION> Rotating group COO by     59.93647768875208     
 GROUPROTATION> Rotating group NH2 by     20.47731871766084     
 GROUPROTATION> Rotating group CH2CH31 by    -175.0098956876916     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.10307549640377     
 GROUPROTATION> Rotating group O2CH2CH3 by    -141.4849066728946     
Qu         26 E=      -62.1873114033 steps=  225 RMS= 0.49836E-04 Markov E=    -66.07817375     t=        3.6
 GROUPROTATION> Rotating group COO by     135.7255254429770     
 GROUPROTATION> Rotating group NH2 by     126.2496564254970     
 GROUPROTATION> Rotating group CH2CH31 by     73.60845802375576     
 GROUPROTATION> Rotating group CH2CH32 by     36.10112402982047     
 GROUPROTATION> Rotating group 2CH2CH3 by    -162.7360938026812     
 GROUPROTATION> Rotating group O2CH2CH3 by     163.2623863348066     
Qu         27 E=      -58.5027277499 steps=  298 RMS= 0.71870E-04 Markov E=    -66.07817375     t=        3.7
 GROUPROTATION> Rotating group COO by     100.3477552010237     
 GROUPROTATION> Rotating group CH2CH31 by     150.2185086594707     
Qu         28 E=      -63.9212271534 steps=  217 RMS= 0.87492E-04 Markov E=    -66.07817375     t=        3.8
 GROUPROTATION> Rotating group NH2 by    -14.76551829862738     
 GROUPROTATION> Rotating group AMIDE by    -27.77278256075912     
Qu         29 E=      -66.0781738750 steps=  219 RMS= 0.33928E-04 Markov E=    -66.07817375     t=        4.0
 GROUPROTATION> Rotating group COO by     132.2452579419940     
 GROUPROTATION> Rotating group CH2CH31 by    -129.5137828571366     
 GROUPROTATION> Rotating group CH2CH32 by    -64.67209825433036     
Qu         30 E=      -66.4570583384 steps=  279 RMS= 0.66436E-04 Markov E=    -66.07817387     t=        4.1
 GROUPROTATION> Rotating group NH2 by     122.1921821005359     
 GROUPROTATION> Rotating group AMIDE by     12.48330256380402     
 GROUPROTATION> Rotating group CH2CH31 by     164.8736470852139     
 GROUPROTATION> Rotating group CH2CH32 by     120.8567368918728     
 GROUPROTATION> Rotating group 2CH2CH3 by    -56.41594858332513     
 GROUPROTATION> Rotating group O2CH2CH3 by     132.1998629809743     
Qu         31 E=      -64.1841249792 steps=  445 RMS= 0.82488E-04 Markov E=    -66.45705834     t=        4.4
 GROUPROTATION> Rotating group NH2 by    -68.24270108035982     
 GROUPROTATION> Rotating group CH2CH32 by     25.80665756066847     
 GROUPROTATION> Rotating group 2CH2CH3 by    -39.69487441803004     
 GROUPROTATION> Rotating group O2CH2CH3 by    -79.17849119203406     
Qu         32 E=      -63.6630740205 steps=  283 RMS= 0.51802E-04 Markov E=    -64.18412498     t=        4.6
 GROUPROTATION> Rotating group NH2 by     30.96308930029493     
 GROUPROTATION> Rotating group CH2CH31 by    -56.96074615416311     
Qu         33 E=      -64.1841249803 steps=  236 RMS= 0.46794E-04 Markov E=    -64.18412498     t=        4.7
 GROUPROTATION> Rotating group COO by    -144.7570372339656     
 GROUPROTATION> Rotating group AMIDE by    -28.66238959168185     
 GROUPROTATION> Rotating group CH2CH31 by     149.7534446545424     
Qu         34 E=      -65.3177714128 steps=  219 RMS= 0.40819E-04 Markov E=    -64.18412498     t=        4.8
 GROUPROTATION> Rotating group NH2 by     5.610325321168386     
 GROUPROTATION> Rotating group 2CH2CH3 by     56.72811582372734     
Qu         35 E=      -66.3213290601 steps=  244 RMS= 0.55700E-04 Markov E=    -65.31777141     t=        4.9
 GROUPROTATION> Rotating group COO by     140.8951454381221     
 GROUPROTATION> Rotating group CH2CH31 by    -24.73902713869277     
 GROUPROTATION> Rotating group CH2CH32 by     77.11110633524339     
Qu         36 E=      -67.3979669949 steps=  295 RMS= 0.96585E-04 Markov E=    -66.32132906     t=        5.1
 GROUPROTATION> Rotating group NH2 by     70.60522131111682     
Qu         37 E=      -66.7964192524 steps=  214 RMS= 0.40518E-04 Markov E=    -67.39796699     t=        5.2
 GROUPROTATION> Rotating group NH2 by     139.4402541182869     
 GROUPROTATION> Rotating group CH2CH31 by     61.91912040908520     
 GROUPROTATION> Rotating group CH2CH32 by    -8.815169242879826     
Qu         38 E=      -66.2312667622 steps=  250 RMS= 0.47072E-04 Markov E=    -66.79641925     t=        5.4
 GROUPROTATION> Rotating group COO by    -40.90359774177254     
 GROUPROTATION> Rotating group AMIDE by     22.56774056669553     
 GROUPROTATION> Rotating group CH2CH31 by    -89.47284705839812     
Qu         39 E=      -64.9982474640 steps=  216 RMS= 0.57232E-04 Markov E=    -66.23126676     t=        5.5
 GROUPROTATION> Rotating group NH2 by     71.10395804632165     
 GROUPROTATION> Rotating group CH2CH32 by    -15.98995771583891     
Qu         40 E=      -67.3979668309 steps=  209 RMS= 0.91834E-04 Markov E=    -66.23126676     t=        5.6
 GROUPROTATION> Rotating group CH2CH31 by     73.43968779610964     
 GROUPROTATION> Rotating group 2CH2CH3 by     136.8991457853203     
Qu         41 E=      -56.8384884536 steps=  242 RMS= 0.87667E-04 Markov E=    -67.39796683     t=        5.8
 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=      -67.3979669980 steps=  271 RMS= 0.66816E-04 Markov E=    -67.39796683     t=        5.9
 GROUPROTATION> Rotating group COO by     78.08571887208554     
 GROUPROTATION> Rotating group NH2 by     43.50934200508176     
 GROUPROTATION> Rotating group CH2CH31 by     81.01867611606232     
Qu         43 E=      -63.8503495524 steps=  242 RMS= 0.37315E-04 Markov E=    -67.39796700     t=        6.0
 GROUPROTATION> Rotating group COO by    -126.7265400789029     
 GROUPROTATION> Rotating group NH2 by     46.83822819704751     
Qu         44 E=      -63.8503488106 steps=  221 RMS= 0.82562E-04 Markov E=    -63.85034955     t=        6.2
 GROUPROTATION> Rotating group COO by    -96.00063241912225     
 GROUPROTATION> Rotating group NH2 by     70.81858021052658     
 GROUPROTATION> Rotating group CH2CH32 by    -49.16024669948603     
 GROUPROTATION> Rotating group 2CH2CH3 by    -100.1136879007034     
Qu         45 E=      -65.2359963160 steps=  300 RMS= 0.81582E-04 Markov E=    -63.85034881     t=        6.3
 GROUPROTATION> Rotating group COO by     89.65651911663898     
 GROUPROTATION> Rotating group NH2 by     4.185836521642674     
 GROUPROTATION> Rotating group 2CH2CH3 by     62.59266234177312     
Qu         46 E=      -65.2359963170 steps=  316 RMS= 0.60353E-04 Markov E=    -65.23599632     t=        6.5
 GROUPROTATION> Rotating group COO by    -23.39319627024331     
 GROUPROTATION> Rotating group CH2CH31 by    -156.9158299336374     
Qu         47 E=      -66.7792603979 steps=  251 RMS= 0.73228E-04 Markov E=    -65.23599632     t=        6.7
 GROUPROTATION> Rotating group COO by     110.6912346675275     
 GROUPROTATION> Rotating group AMIDE by     101.9265050410927     
 GROUPROTATION> Rotating group CH2CH32 by    -152.0298670917221     
Qu         48 E=      -66.4590477475 steps=  258 RMS= 0.43981E-04 Markov E=    -66.77926040     t=        6.8
 GROUPROTATION> Rotating group CH2CH32 by     52.45092563988291     
 GROUPROTATION> Rotating group O2CH2CH3 by    -117.5696392061417     
Qu         49 E=      -65.2133345163 steps=  228 RMS= 0.46606E-04 Markov E=    -66.45904775     t=        6.9
 GROUPROTATION> Rotating group NH2 by    -155.2630174678634     
 GROUPROTATION> Rotating group AMIDE by    -89.35669679606526     
 GROUPROTATION> Rotating group CH2CH31 by    -21.04477843405407     
 GROUPROTATION> Rotating group CH2CH32 by    -148.8027872560456     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.364204621798605     
Qu         50 E=      -64.0081647498 steps=  246 RMS= 0.34870E-04 Markov E=    -66.45904775     t=        7.1
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     15.77051061447730     
 GROUPROTATION> Rotating group NH2 by    -52.74739982115882     
 GROUPROTATION> Rotating group AMIDE by     39.05345077574646     
 GROUPROTATION> Rotating group CH2CH31 by     160.4973300218458     
 GROUPROTATION> Rotating group CH2CH32 by     44.46305086978567     
Qu         51 E=      -67.2887568275 steps=  265 RMS= 0.57711E-04 Markov E=    -66.45904775     t=        7.2
 GROUPROTATION> Rotating group COO by    -62.45812329238365     
 GROUPROTATION> Rotating group AMIDE by     119.7202504268246     
 GROUPROTATION> Rotating group CH2CH31 by    -61.31453516317306     
 GROUPROTATION> Rotating group CH2CH32 by    -80.21388660952667     
 GROUPROTATION> Rotating group 2CH2CH3 by    -15.32175035819507     
 GROUPROTATION> Rotating group O2CH2CH3 by    -94.16008433048619     
Qu         52 E=      -66.0634192563 steps=  327 RMS= 0.56823E-04 Markov E=    -67.28875683     t=        7.4
 GROUPROTATION> Rotating group COO by    -87.10241459573530     
 GROUPROTATION> Rotating group AMIDE by    -30.82364002010748     
 GROUPROTATION> Rotating group O2CH2CH3 by     96.94889831027912     
Qu         53 E=      -65.8042002016 steps=  272 RMS= 0.84141E-04 Markov E=    -67.28875683     t=        7.6
 GROUPROTATION> Rotating group NH2 by    -109.7397065921297     
 GROUPROTATION> Rotating group CH2CH32 by     176.0890012109775     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.15668595723628     
Qu         54 E=      -64.0051121045 steps=  217 RMS= 0.27133E-04 Markov E=    -67.28875683     t=        7.7
 GROUPROTATION> Rotating group NH2 by     152.4248446101367     
 GROUPROTATION> Rotating group O2CH2CH3 by    -28.15737841946517     
Qu         55 E=      -66.7417248867 steps=  246 RMS= 0.66618E-04 Markov E=    -67.28875683     t=        7.8
 GROUPROTATION> Rotating group NH2 by    -144.2184942310221     
 GROUPROTATION> Rotating group CH2CH31 by     49.94236866303886     
 GROUPROTATION> Rotating group CH2CH32 by    -154.9304533321168     
 GROUPROTATION> Rotating group O2CH2CH3 by     171.1944178523165     
Qu         56 E=      -64.0695957961 steps=  234 RMS= 0.54663E-04 Markov E=    -67.28875683     t=        8.0
 GROUPROTATION> Rotating group NH2 by    -24.38700535792903     
 GROUPROTATION> Rotating group CH2CH31 by     26.94476326512568     
Qu         57 E=      -64.0695957968 steps=  220 RMS= 0.17508E-04 Markov E=    -64.06959580     t=        8.1
 GROUPROTATION> Rotating group COO by    -179.2825599418164     
 GROUPROTATION> Rotating group NH2 by     86.27442590787410     
 GROUPROTATION> Rotating group AMIDE by    -32.36928281198470     
 GROUPROTATION> Rotating group O2CH2CH3 by     47.51637104965134     
Qu         58 E=      -65.1766717296 steps=  299 RMS= 0.68087E-04 Markov E=    -64.06959580     t=        8.3
 GROUPROTATION> Rotating group NH2 by     177.0748674359792     
 GROUPROTATION> Rotating group CH2CH31 by    -58.53794541273130     
Qu         59 E=      -64.8363343638 steps=  252 RMS= 0.96291E-04 Markov E=    -65.17667173     t=        8.4
Qu         60 E=      -64.8363343638 steps=    0 RMS= 0.96291E-04 Markov E=    -64.83633436     t=        8.4
 GROUPROTATION> Rotating group COO by     144.1881141473644     
 GROUPROTATION> Rotating group AMIDE by    -101.0387966411561     
 GROUPROTATION> Rotating group CH2CH31 by     46.59421796516845     
 GROUPROTATION> Rotating group CH2CH32 by    -37.65268891847936     
 GROUPROTATION> Rotating group O2CH2CH3 by     97.02308786926147     
Qu         61 E=      -65.3106665071 steps=  298 RMS= 0.68385E-04 Markov E=    -64.83633436     t=        8.6
 GROUPROTATION> Rotating group COO by     20.76107415690106     
 GROUPROTATION> Rotating group NH2 by    -41.46095354234203     
 GROUPROTATION> Rotating group AMIDE by    -107.8127873174795     
 GROUPROTATION> Rotating group CH2CH32 by     148.4936774707620     
 GROUPROTATION> Rotating group O2CH2CH3 by    -149.6629902866810     
Qu         62 E=      -62.7791868190 steps=  288 RMS= 0.91740E-04 Markov E=    -65.31066651     t=        8.7
 GROUPROTATION> Rotating group COO by    -71.21271808773837     
 GROUPROTATION> Rotating group NH2 by     57.25593877386591     
 GROUPROTATION> Rotating group AMIDE by    -170.7357881376522     
 GROUPROTATION> Rotating group CH2CH32 by    -169.0577261602243     
 GROUPROTATION> Rotating group 2CH2CH3 by    -99.82055567316566     
Qu         63 E=      -62.5174141807 steps=  228 RMS= 0.63958E-04 Markov E=    -65.31066651     t=        8.9
Qu         64 E=      -65.3106665071 steps=    0 RMS= 0.68385E-04 Markov E=    -65.31066651     t=        8.9
 GROUPROTATION> Rotating group COO by     52.12981126972881     
 GROUPROTATION> Rotating group NH2 by     125.8972771556396     
 GROUPROTATION> Rotating group AMIDE by    -88.90042103797231     
 GROUPROTATION> Rotating group CH2CH32 by     109.9005761196846     
 GROUPROTATION> Rotating group 2CH2CH3 by    -40.46917906260114     
Qu         65 E=      -63.6630735760 steps=  289 RMS= 0.46280E-04 Markov E=    -65.31066651     t=        9.0
 GROUPROTATION> Rotating group COO by    -140.4557942764681     
Qu         66 E=      -65.3106664760 steps=  204 RMS= 0.77936E-04 Markov E=    -65.31066651     t=        9.1
 GROUPROTATION> Rotating group NH2 by     162.4331659104200     
 GROUPROTATION> Rotating group CH2CH31 by     21.60670540057825     
 GROUPROTATION> Rotating group CH2CH32 by    -12.22959136866382     
 GROUPROTATION> Rotating group 2CH2CH3 by     100.8007792245013     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.50676707422220     
Qu         67 E=      -62.4577739084 steps=  244 RMS= 0.55382E-04 Markov E=    -65.31066648     t=        9.3
 GROUPROTATION> Rotating group O2CH2CH3 by     62.42626111918309     
Qu         68 E=      -63.6023667373 steps=  270 RMS= 0.43076E-04 Markov E=    -65.31066648     t=        9.4
 GROUPROTATION> Rotating group NH2 by    -70.19568260587222     
Qu         69 E=      -65.2139285978 steps=  206 RMS= 0.74660E-04 Markov E=    -65.31066648     t=        9.5
 GROUPROTATION> Rotating group O2CH2CH3 by    -145.3613809756609     
Qu         70 E=      -61.3818129186 steps=  239 RMS= 0.97184E-04 Markov E=    -65.21392860     t=        9.7
 GROUPROTATION> Rotating group COO by    -117.0597975242197     
 GROUPROTATION> Rotating group AMIDE by    -66.17122736328788     
 GROUPROTATION> Rotating group O2CH2CH3 by     83.92074455494823     
Qu         71 E=      -63.4897247378 steps=  258 RMS= 0.48725E-04 Markov E=    -65.21392860     t=        9.8
Qu         72 E=      -65.2139285978 steps=    0 RMS= 0.74660E-04 Markov E=    -65.21392860     t=        9.8
 GROUPROTATION> Rotating group COO by     177.8448244809148     
 GROUPROTATION> Rotating group AMIDE by     165.7429441928992     
 GROUPROTATION> Rotating group CH2CH31 by    -179.6130659969053     
 GROUPROTATION> Rotating group CH2CH32 by     63.20823206078908     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.02715991348995     
Qu         73 E=      -67.2887568287 steps=  290 RMS= 0.34754E-04 Markov E=    -65.21392860     t=       10.0
 GROUPROTATION> Rotating group COO by     99.66286184289160     
 GROUPROTATION> Rotating group NH2 by    -124.2382276399421     
 GROUPROTATION> Rotating group CH2CH32 by     16.87929962402310     
Qu         74 E=      -66.0781733324 steps=  216 RMS= 0.62696E-04 Markov E=    -67.28875683     t=       10.1
 GROUPROTATION> Rotating group COO by    -39.63016564321066     
 GROUPROTATION> Rotating group NH2 by    -150.0657518164433     
 GROUPROTATION> Rotating group CH2CH31 by     49.05402215868083     
 GROUPROTATION> Rotating group CH2CH32 by    -17.94416934940631     
Qu         75 E=      -66.7417251670 steps=  228 RMS= 0.51524E-04 Markov E=    -66.07817333     t=       10.2
 GROUPROTATION> Rotating group COO by     38.45185163297680     
 GROUPROTATION> Rotating group CH2CH32 by     74.40235466520326     
Qu         76 E=      -64.5452271446 steps=  245 RMS= 0.57022E-04 Markov E=    -66.74172517     t=       10.4
 GROUPROTATION> Rotating group COO by    -170.2361917749182     
 GROUPROTATION> Rotating group NH2 by     175.6425885634027     
 GROUPROTATION> Rotating group AMIDE by    -64.63532990015825     
 GROUPROTATION> Rotating group CH2CH31 by    -148.7763980891522     
 GROUPROTATION> Rotating group 2CH2CH3 by     71.65758754973112     
 GROUPROTATION> Rotating group O2CH2CH3 by     15.46149478904702     
Qu         77 E=      -66.8360685983 steps=  276 RMS= 0.75389E-04 Markov E=    -66.74172517     t=       10.5
 GROUPROTATION> Rotating group NH2 by     171.1767972621966     
 GROUPROTATION> Rotating group CH2CH31 by    -36.21939126727620     
 GROUPROTATION> Rotating group CH2CH32 by    -42.92146810128770     
 GROUPROTATION> Rotating group 2CH2CH3 by     117.5858367149878     
Qu         78 E=      -64.2293071292 steps=  235 RMS= 0.27822E-04 Markov E=    -66.83606860     t=       10.7
 GROUPROTATION> Rotating group NH2 by     19.49483003881373     
 GROUPROTATION> Rotating group AMIDE by     72.55425373055898     
 GROUPROTATION> Rotating group CH2CH32 by    -113.2531002201124     
Qu         79 E=      -66.4827165124 steps=  269 RMS= 0.44975E-04 Markov E=    -66.83606860     t=       10.8
 GROUPROTATION> Rotating group COO by    -49.61333440281784     
 GROUPROTATION> Rotating group NH2 by    -47.61265907013271     
 GROUPROTATION> Rotating group AMIDE by    -120.6202524313577     
 GROUPROTATION> Rotating group CH2CH31 by    -104.8973158696912     
 GROUPROTATION> Rotating group 2CH2CH3 by     153.8834835026761     
 GROUPROTATION> Rotating group O2CH2CH3 by     173.9769213672049     
Qu         80 E=      -57.2891280921 steps=  221 RMS= 0.70892E-04 Markov E=    -66.48271651     t=       10.9
 GROUPROTATION> Rotating group NH2 by     139.7373877560026     
 GROUPROTATION> Rotating group CH2CH31 by    -94.13769130218159     
Qu         81 E=      -65.2549827286 steps=  217 RMS= 0.32694E-04 Markov E=    -66.48271651     t=       11.1
 GROUPROTATION> Rotating group COO by     142.2265371956122     
 GROUPROTATION> Rotating group AMIDE by     23.55482492194199     
Qu         82 E=      -66.4827169821 steps=  206 RMS= 0.97494E-04 Markov E=    -66.48271651     t=       11.2
 GROUPROTATION> Rotating group COO by    -11.09725203219583     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.6172484717226     
Qu         83 E=      -64.9426970356 steps=  263 RMS= 0.65293E-04 Markov E=    -66.48271698     t=       11.3
 GROUPROTATION> Rotating group AMIDE by    -99.67247118777301     
 GROUPROTATION> Rotating group CH2CH32 by     147.2393086583924     
 GROUPROTATION> Rotating group O2CH2CH3 by     85.30190056390472     
Qu         84 E=      -64.4612849586 steps=  337 RMS= 0.75455E-04 Markov E=    -66.48271698     t=       11.5
 GROUPROTATION> Rotating group NH2 by    -6.874435981994036     
 GROUPROTATION> Rotating group AMIDE by     117.8868027312791     
 GROUPROTATION> Rotating group CH2CH32 by    -64.97671902706678     
 GROUPROTATION> Rotating group 2CH2CH3 by     122.5655527018115     
Qu         85 E=      -62.4798808454 steps=  292 RMS= 0.77503E-04 Markov E=    -66.48271698     t=       11.7
 GROUPROTATION> Rotating group COO by    -157.0546385079028     
 GROUPROTATION> Rotating group NH2 by    -132.2896738211979     
 GROUPROTATION> Rotating group AMIDE by    -166.6031190131148     
 GROUPROTATION> Rotating group CH2CH32 by    -40.90660084514568     
 GROUPROTATION> Rotating group O2CH2CH3 by     103.1336291116966     
Qu         86 E=      -61.8478006951 steps=  248 RMS= 0.86246E-04 Markov E=    -66.48271698     t=       11.8
 GROUPROTATION> Rotating group COO by     72.47687281301688     
 GROUPROTATION> Rotating group NH2 by    -98.34123328203006     
Qu         87 E=      -65.2742615959 steps=  217 RMS= 0.68562E-04 Markov E=    -66.48271698     t=       12.0
 GROUPROTATION> Rotating group COO by     31.61867389241701     
 GROUPROTATION> Rotating group CH2CH32 by     90.07193401373570     
Qu         88 E=      -66.8360688574 steps=  208 RMS= 0.85641E-04 Markov E=    -66.48271698     t=       12.1
 GROUPROTATION> Rotating group COO by    -6.663382765378678     
 GROUPROTATION> Rotating group NH2 by    -132.6457216637196     
 GROUPROTATION> Rotating group AMIDE by     137.8737908116361     
Qu         89 E=      -63.4042064687 steps=  243 RMS= 0.55763E-04 Markov E=    -66.83606886     t=       12.2
 GROUPROTATION> Rotating group NH2 by     143.9151365708979     
 GROUPROTATION> Rotating group CH2CH31 by     139.8238116908960     
Qu         90 E=      -65.4411446729 steps=  219 RMS= 0.77179E-04 Markov E=    -66.83606886     t=       12.3
 GROUPROTATION> Rotating group COO by     48.37247884800551     
 GROUPROTATION> Rotating group AMIDE by    -12.81704092905786     
 GROUPROTATION> Rotating group CH2CH32 by    -144.3849882517888     
 GROUPROTATION> Rotating group 2CH2CH3 by    -79.17299321817609     
 GROUPROTATION> Rotating group O2CH2CH3 by    -1.593144507259723     
Qu         91 E=      -67.5412846501 steps=  244 RMS= 0.81604E-04 Markov E=    -66.83606886     t=       12.5
 GROUPROTATION> Rotating group NH2 by    -68.81997892095302     
Qu         92 E=      -66.4570580247 steps=  265 RMS= 0.76979E-04 Markov E=    -67.54128465     t=       12.6
 GROUPROTATION> Rotating group COO by    -69.24229935125264     
Qu         93 E=      -66.4570577914 steps=  209 RMS= 0.88316E-04 Markov E=    -66.45705802     t=       12.7
 GROUPROTATION> Rotating group NH2 by    -140.2069990823981     
 GROUPROTATION> Rotating group CH2CH31 by    -100.5505483917788     
Qu         94 E=      -67.0188036994 steps=  222 RMS= 0.38578E-04 Markov E=    -66.45705779     t=       12.8
 GROUPROTATION> Rotating group COO by     113.0065325979020     
 GROUPROTATION> Rotating group NH2 by     91.24249502545261     
 GROUPROTATION> Rotating group AMIDE by     107.8159966281251     
 GROUPROTATION> Rotating group CH2CH31 by     179.2491477596487     
 GROUPROTATION> Rotating group CH2CH32 by    -85.36776525408197     
 GROUPROTATION> Rotating group 2CH2CH3 by     54.56298704202977     
Qu         95 E=      -61.2190370982 steps=  303 RMS= 0.85480E-04 Markov E=    -67.01880370     t=       13.0
 GROUPROTATION> Rotating group NH2 by    -3.950794637191226     
 GROUPROTATION> Rotating group AMIDE by    -10.94884993296595     
Qu         96 E=      -67.0188036997 steps=  228 RMS= 0.17203E-04 Markov E=    -67.01880370     t=       13.1
 GROUPROTATION> Rotating group COO by     130.5576828613836     
 GROUPROTATION> Rotating group NH2 by     18.95423217543107     
 GROUPROTATION> Rotating group CH2CH31 by     82.56135511933752     
Qu         97 E=      -67.1212037383 steps=  219 RMS= 0.84898E-04 Markov E=    -67.01880370     t=       13.3
 GROUPROTATION> Rotating group COO by     143.9250598411859     
 GROUPROTATION> Rotating group CH2CH32 by     4.461399419282497     
 GROUPROTATION> Rotating group 2CH2CH3 by     41.95905699861733     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.26365331653277     
Qu         98 E=      -65.6639974994 steps=  233 RMS= 0.90971E-04 Markov E=    -67.12120374     t=       13.4
 GROUPROTATION> Rotating group NH2 by    -144.7113180250183     
 GROUPROTATION> Rotating group AMIDE by    -142.2577725382767     
Qu         99 E=      -65.1370375542 steps=  213 RMS= 0.48983E-04 Markov E=    -67.12120374     t=       13.5
 GROUPROTATION> Rotating group COO by    -130.4922748147974     
 GROUPROTATION> Rotating group CH2CH31 by     107.6837926007620     
Qu        100 E=      -67.7948994164 steps=  224 RMS= 0.89033E-04 Markov E=    -67.12120374     t=       13.6
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     78.52739622268923     
 GROUPROTATION> Rotating group CH2CH32 by    -99.59860546912425     
 GROUPROTATION> Rotating group O2CH2CH3 by    -24.91281743228567     
Qu        101 E=      -64.0051125619 steps=  246 RMS= 0.35055E-04 Markov E=    -67.79489942     t=       13.8
 GROUPROTATION> Rotating group NH2 by     99.64202036038527     
 GROUPROTATION> Rotating group CH2CH31 by     67.60553237256929     
 GROUPROTATION> Rotating group CH2CH32 by     125.6690499526496     
Qu        102 E=      -63.6769186320 steps=  251 RMS= 0.70346E-04 Markov E=    -67.79489942     t=       13.9
 GROUPROTATION> Rotating group COO by    -153.7497290650627     
 GROUPROTATION> Rotating group NH2 by     154.8135886598153     
 GROUPROTATION> Rotating group AMIDE by     44.68268301910332     
 GROUPROTATION> Rotating group CH2CH32 by    -133.0594776015786     
 GROUPROTATION> Rotating group 2CH2CH3 by    -86.47275326800971     
Qu        103 E=      -64.0051121042 steps=  306 RMS= 0.39884E-04 Markov E=    -67.79489942     t=       14.1
 GROUPROTATION> Rotating group COO by     95.11968894777131     
 GROUPROTATION> Rotating group CH2CH31 by    -132.9309411013060     
Qu        104 E=      -67.1212036904 steps=  227 RMS= 0.89151E-04 Markov E=    -67.79489942     t=       14.2
 GROUPROTATION> Rotating group COO by    -139.6062803688657     
 GROUPROTATION> Rotating group NH2 by     4.192470919587610     
Qu        105 E=      -67.1212037983 steps=  205 RMS= 0.83866E-04 Markov E=    -67.12120369     t=       14.4
 GROUPROTATION> Rotating group COO by     16.72417184601735     
 GROUPROTATION> Rotating group 2CH2CH3 by     140.0720003229804     
Qu        106 E=      -63.6749837862 steps=  280 RMS= 0.71253E-04 Markov E=    -67.12120380     t=       14.5
 GROUPROTATION> Rotating group COO by    -169.9547428168044     
 GROUPROTATION> Rotating group NH2 by    -114.3419296557513     
 GROUPROTATION> Rotating group CH2CH32 by    -127.8350772870198     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.1169928291933     
Qu        107 E=      -62.1172538221 steps=  290 RMS= 0.53293E-04 Markov E=    -67.12120380     t=       14.7
 GROUPROTATION> Rotating group COO by    -22.97268746299059     
 GROUPROTATION> Rotating group NH2 by    -110.5789481764964     
 GROUPROTATION> Rotating group AMIDE by     5.556118285802700     
 GROUPROTATION> Rotating group CH2CH32 by    -36.36819273237363     
Qu        108 E=      -67.5412848671 steps=  242 RMS= 0.43730E-04 Markov E=    -67.12120380     t=       14.8
 GROUPROTATION> Rotating group NH2 by    -19.53881367139304     
 GROUPROTATION> Rotating group CH2CH32 by     85.65503561316440     
 GROUPROTATION> Rotating group 2CH2CH3 by    -164.4890937709825     
Qu        109 E=      -64.7664093663 steps=  237 RMS= 0.66109E-04 Markov E=    -67.54128487     t=       14.9
 GROUPROTATION> Rotating group NH2 by    -26.94407577084905     
 GROUPROTATION> Rotating group AMIDE by    -92.01143856575398     
 GROUPROTATION> Rotating group O2CH2CH3 by     22.10315814402080     
Qu        110 E=      -65.1370379906 steps=  227 RMS= 0.69800E-04 Markov E=    -67.54128487     t=       15.1
 GROUPROTATION> Rotating group NH2 by     69.31403892133685     
 GROUPROTATION> Rotating group AMIDE by     77.01892651626595     
 GROUPROTATION> Rotating group CH2CH31 by    -60.19315769745087     
Qu        111 E=      -67.0188036993 steps=  242 RMS= 0.43924E-04 Markov E=    -67.54128487     t=       15.2
 GROUPROTATION> Rotating group COO by     166.5342348507723     
 GROUPROTATION> Rotating group NH2 by    -18.51264615279552     
 GROUPROTATION> Rotating group O2CH2CH3 by     47.60091398258091     
Qu        112 E=      -67.0188033528 steps=  228 RMS= 0.77152E-04 Markov E=    -67.01880370     t=       15.3
 GROUPROTATION> Rotating group AMIDE by     120.9859076231008     
 GROUPROTATION> Rotating group CH2CH31 by     31.75814217133960     
 GROUPROTATION> Rotating group CH2CH32 by    -165.0863629194908     
 GROUPROTATION> Rotating group 2CH2CH3 by    -123.5258704581556     
 GROUPROTATION> Rotating group O2CH2CH3 by     159.1604118502970     
Qu        113 E=      -55.5041486540 steps=  213 RMS= 0.96227E-04 Markov E=    -67.01880335     t=       15.4
 GROUPROTATION> Rotating group COO by     87.28361421269246     
 GROUPROTATION> Rotating group NH2 by     132.3082805721214     
 GROUPROTATION> Rotating group CH2CH31 by    -95.47792393010599     
Qu        114 E=      -67.1538358041 steps=  258 RMS= 0.43793E-04 Markov E=    -67.01880335     t=       15.6
 GROUPROTATION> Rotating group COO by     61.81479006359056     
 GROUPROTATION> Rotating group NH2 by     80.52262873059286     
 GROUPROTATION> Rotating group 2CH2CH3 by    -122.2173579050623     
 GROUPROTATION> Rotating group O2CH2CH3 by    -108.7491669793494     
Qu        115 E=      -58.4322963857 steps=  226 RMS= 0.67416E-04 Markov E=    -67.15383580     t=       15.7
 GROUPROTATION> Rotating group COO by    -13.72866485379746     
 GROUPROTATION> Rotating group NH2 by    -8.166567442618593     
 GROUPROTATION> Rotating group AMIDE by     2.541324996679748     
 GROUPROTATION> Rotating group 2CH2CH3 by    -54.22633215449512     
Qu        116 E=      -67.1538358005 steps=  253 RMS= 0.94134E-04 Markov E=    -67.15383580     t=       15.9
 GROUPROTATION> Rotating group COO by    -1.690498196099295     
 GROUPROTATION> Rotating group CH2CH31 by     40.46904157283930     
 GROUPROTATION> Rotating group CH2CH32 by    -23.65820353140976     
Qu        117 E=      -67.1538358040 steps=  231 RMS= 0.37624E-04 Markov E=    -67.15383580     t=       16.0
 GROUPROTATION> Rotating group COO by    -40.94730382972792     
 GROUPROTATION> Rotating group NH2 by    -111.9661983312450     
 GROUPROTATION> Rotating group CH2CH31 by     179.9089363020432     
 GROUPROTATION> Rotating group CH2CH32 by     106.4460678456492     
Qu        118 E=      -64.6215804805 steps=  229 RMS= 0.64383E-04 Markov E=    -67.15383580     t=       16.1
 GROUPROTATION> Rotating group NH2 by    -119.6956117030443     
 GROUPROTATION> Rotating group O2CH2CH3 by     80.99711457691365     
Qu        119 E=      -67.7948991697 steps=  352 RMS= 0.79837E-04 Markov E=    -67.15383580     t=       16.3
 GROUPROTATION> Rotating group CH2CH31 by     163.5272813104222     
 GROUPROTATION> Rotating group 2CH2CH3 by     101.9461260055295     
Qu        120 E=      -65.2549827277 steps=  274 RMS= 0.65933E-04 Markov E=    -67.79489917     t=       16.5
 GROUPROTATION> Rotating group COO by     169.8085929096379     
 GROUPROTATION> Rotating group NH2 by     87.74093537726631     
 GROUPROTATION> Rotating group 2CH2CH3 by     81.56370623200388     
 GROUPROTATION> Rotating group O2CH2CH3 by     21.47766629550606     
Qu        121 E=      -64.6814488863 steps=  253 RMS= 0.79269E-04 Markov E=    -67.79489917     t=       16.6
 GROUPROTATION> Rotating group COO by    -31.14887159493197     
 GROUPROTATION> Rotating group CH2CH31 by    -75.12532084889160     
Qu        122 E=      -67.1212038736 steps=  233 RMS= 0.43188E-04 Markov E=    -67.79489917     t=       16.7
 GROUPROTATION> Rotating group COO by     61.38159721228279     
 GROUPROTATION> Rotating group NH2 by     39.92362960579429     
 GROUPROTATION> Rotating group AMIDE by    -90.95134831476614     
 GROUPROTATION> Rotating group CH2CH31 by     100.3277228263016     
 GROUPROTATION> Rotating group CH2CH32 by     164.1866811746705     
 GROUPROTATION> Rotating group O2CH2CH3 by     94.73888104751896     
Qu        123 E=      -65.4411444856 steps=  286 RMS= 0.97004E-04 Markov E=    -67.12120387     t=       16.9
 GROUPROTATION> Rotating group COO by    -119.0822314580482     
 GROUPROTATION> Rotating group NH2 by     105.0106788175037     
 GROUPROTATION> Rotating group AMIDE by     179.9691620848283     
 GROUPROTATION> Rotating group CH2CH31 by     96.30352939579078     
Qu        124 E=      -64.9480479156 steps=  222 RMS= 0.72485E-04 Markov E=    -67.12120387     t=       17.0
 GROUPROTATION> Rotating group NH2 by     47.77114045895903     
 GROUPROTATION> Rotating group CH2CH31 by    -121.0357008213059     
 GROUPROTATION> Rotating group 2CH2CH3 by     87.06273622136301     
Qu        125 E=      -63.3829534244 steps=  282 RMS= 0.54948E-04 Markov E=    -64.94804792     t=       17.2
 GROUPROTATION> Rotating group NH2 by    -103.6567633353360     
 GROUPROTATION> Rotating group CH2CH31 by     159.0074088532755     
 GROUPROTATION> Rotating group CH2CH32 by     26.89799292447955     
 GROUPROTATION> Rotating group 2CH2CH3 by    -51.00964795875085     
Qu        126 E=      -65.3106665216 steps=  275 RMS= 0.97759E-04 Markov E=    -64.94804792     t=       17.4
 GROUPROTATION> Rotating group AMIDE by     177.5809801973907     
 GROUPROTATION> Rotating group CH2CH31 by     85.56267569071380     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.20527132372159     
Qu        127 E=      -65.6639974949 steps=  272 RMS= 0.59514E-04 Markov E=    -65.31066652     t=       17.5
 GROUPROTATION> Rotating group COO by    -137.5031662684790     
 GROUPROTATION> Rotating group NH2 by     174.2883169421731     
 GROUPROTATION> Rotating group CH2CH31 by     106.3589469369276     
 GROUPROTATION> Rotating group 2CH2CH3 by    -106.6314892987135     
Qu        128 E=      -68.3789789227 steps=  255 RMS= 0.56299E-04 Markov E=    -65.66399749     t=       17.6
 GROUPROTATION> Rotating group COO by     127.6435695924502     
 GROUPROTATION> Rotating group CH2CH31 by     160.1432130098610     
Qu        129 E=      -67.5682017803 steps=  242 RMS= 0.69361E-04 Markov E=    -68.37897892     t=       17.8
 GROUPROTATION> Rotating group NH2 by    -138.6774031253741     
 GROUPROTATION> Rotating group AMIDE by     77.53508541715775     
 GROUPROTATION> Rotating group CH2CH32 by     125.6531547357595     
Qu        130 E=      -66.0781738843 steps=  267 RMS= 0.39899E-04 Markov E=    -68.37897892     t=       17.9
 GROUPROTATION> Rotating group COO by     156.8874575189609     
 GROUPROTATION> Rotating group NH2 by     33.66808130930020     
Qu        131 E=      -68.3789792752 steps=  218 RMS= 0.32807E-04 Markov E=    -68.37897892     t=       18.1
 GROUPROTATION> Rotating group NH2 by    -10.63739357080369     
 GROUPROTATION> Rotating group AMIDE by    -19.76186551199380     
Qu        132 E=      -68.3789791678 steps=  215 RMS= 0.61289E-04 Markov E=    -68.37897928     t=       18.2
 GROUPROTATION> Rotating group NH2 by     172.4599964597078     
 GROUPROTATION> Rotating group AMIDE by    -28.54767182770192     
 GROUPROTATION> Rotating group CH2CH31 by    -42.17353671488080     
 GROUPROTATION> Rotating group CH2CH32 by    -6.678390615669954     
Qu        133 E=      -67.7948994188 steps=  246 RMS= 0.23443E-04 Markov E=    -68.37897917     t=       18.3
 GROUPROTATION> Rotating group CH2CH31 by     153.9186910577593     
Qu        134 E=      -67.0188033745 steps=  219 RMS= 0.96079E-04 Markov E=    -67.79489942     t=       18.4
 GROUPROTATION> Rotating group COO by    -69.17730874905899     
 GROUPROTATION> Rotating group NH2 by   -0.2652404434828415     
 GROUPROTATION> Rotating group AMIDE by    -103.8803841275472     
 GROUPROTATION> Rotating group CH2CH31 by    -144.3734620613876     
 GROUPROTATION> Rotating group 2CH2CH3 by     26.69194686514073     
Qu        135 E=      -66.1531490586 steps=  264 RMS= 0.59357E-04 Markov E=    -67.01880337     t=       18.6
 GROUPROTATION> Rotating group COO by    -122.7348409517749     
 GROUPROTATION> Rotating group AMIDE by     152.4231007601470     
 GROUPROTATION> Rotating group CH2CH32 by     144.3777724825513     
Qu        136 E=      -62.9239228011 steps=  217 RMS= 0.59360E-04 Markov E=    -67.01880337     t=       18.7
 GROUPROTATION> Rotating group COO by    -33.99731446663547     
 GROUPROTATION> Rotating group CH2CH31 by     151.0326361186846     
Qu        137 E=      -67.1212039932 steps=  222 RMS= 0.45714E-04 Markov E=    -67.01880337     t=       18.8
 GROUPROTATION> Rotating group AMIDE by    -115.9931610711570     
 GROUPROTATION> Rotating group CH2CH31 by     170.4620996435535     
Qu        138 E=      -66.1531490593 steps=  241 RMS= 0.61894E-04 Markov E=    -67.12120399     t=       19.0
 GROUPROTATION> Rotating group COO by    -113.8890264824047     
 GROUPROTATION> Rotating group NH2 by    -165.5758311696444     
 GROUPROTATION> Rotating group CH2CH32 by    -40.50511273379771     
Qu        139 E=      -67.5412845543 steps=  254 RMS= 0.32429E-04 Markov E=    -67.12120399     t=       19.1
 GROUPROTATION> Rotating group COO by     176.3584988408322     
 GROUPROTATION> Rotating group AMIDE by     104.2319338806575     
 GROUPROTATION> Rotating group CH2CH31 by    -70.10102654079982     
Qu        140 E=      -67.5682017793 steps=  255 RMS= 0.86443E-04 Markov E=    -67.54128455     t=       19.2
 GROUPROTATION> Rotating group COO by    -107.4895682988672     
 GROUPROTATION> Rotating group NH2 by    -84.95214222890948     
 GROUPROTATION> Rotating group AMIDE by    -129.5029020312683     
 GROUPROTATION> Rotating group O2CH2CH3 by    -107.9045868293450     
Qu        141 E=      -60.4660415069 steps=  242 RMS= 0.42475E-04 Markov E=    -67.56820178     t=       19.4
 GROUPROTATION> Rotating group COO by    -141.6061530795314     
 GROUPROTATION> Rotating group NH2 by     66.47999399833903     
 GROUPROTATION> Rotating group AMIDE by     8.948134637030991     
 GROUPROTATION> Rotating group CH2CH31 by    -172.3094785932461     
Qu        142 E=      -67.7948990832 steps=  230 RMS= 0.77967E-04 Markov E=    -67.56820178     t=       19.5
 GROUPROTATION> Rotating group AMIDE by    -44.40314881508762     
 GROUPROTATION> Rotating group CH2CH32 by     128.9365233641743     
Qu        143 E=      -66.7417248884 steps=  236 RMS= 0.29860E-04 Markov E=    -67.79489908     t=       19.6
 GROUPROTATION> Rotating group CH2CH32 by     99.02974793773394     
 GROUPROTATION> Rotating group O2CH2CH3 by     140.8167095140313     
Qu        144 E=      -63.4950863710 steps=  326 RMS= 0.83286E-04 Markov E=    -66.74172489     t=       19.8
 GROUPROTATION> Rotating group COO by     176.8455117930037     
 GROUPROTATION> Rotating group NH2 by    -69.74500998310793     
 GROUPROTATION> Rotating group CH2CH31 by     50.80235574671525     
Qu        145 E=      -67.2887571608 steps=  224 RMS= 0.55170E-04 Markov E=    -66.74172489     t=       19.9
 GROUPROTATION> Rotating group COO by    -17.84634575694104     
 GROUPROTATION> Rotating group NH2 by     164.8886489663971     
 GROUPROTATION> Rotating group AMIDE by    -151.2664070602396     
 GROUPROTATION> Rotating group CH2CH31 by    -18.07805085247324     
 GROUPROTATION> Rotating group CH2CH32 by     1.868898056888862     
Qu        146 E=      -65.0932319070 steps=  215 RMS= 0.81493E-04 Markov E=    -67.28875716     t=       20.1
 GROUPROTATION> Rotating group CH2CH32 by    -178.0116268842629     
Qu        147 E=      -65.2359962993 steps=  217 RMS= 0.72599E-04 Markov E=    -67.28875716     t=       20.2
 GROUPROTATION> Rotating group AMIDE by     125.7633756040482     
 GROUPROTATION> Rotating group CH2CH31 by    -46.15532087962029     
 GROUPROTATION> Rotating group CH2CH32 by    -34.30038129495634     
Qu        148 E=      -64.9409662712 steps=  257 RMS= 0.72319E-04 Markov E=    -65.23599630     t=       20.3
 GROUPROTATION> Rotating group NH2 by    -79.33632225517303     
 GROUPROTATION> Rotating group AMIDE by     92.07655378264391     
 GROUPROTATION> Rotating group CH2CH31 by    -139.2083636467860     
 GROUPROTATION> Rotating group 2CH2CH3 by     14.04087234082795     
 GROUPROTATION> Rotating group O2CH2CH3 by     43.32443808711232     
Qu        149 E=      -65.6762868409 steps=  256 RMS= 0.93297E-04 Markov E=    -64.94096627     t=       20.5
 GROUPROTATION> Rotating group NH2 by    -154.5891298812966     
 GROUPROTATION> Rotating group CH2CH31 by     171.7654847706456     
 GROUPROTATION> Rotating group CH2CH32 by     92.65903956002494     
 GROUPROTATION> Rotating group 2CH2CH3 by    -130.5573270474522     
Qu        150 E=      -62.4739146522 steps=  242 RMS= 0.48377E-04 Markov E=    -65.67628684     t=       20.6
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     74.82348764734073     
 GROUPROTATION> Rotating group NH2 by    -116.2875591959306     
 GROUPROTATION> Rotating group AMIDE by    -149.3026021708744     
 GROUPROTATION> Rotating group CH2CH32 by     109.0351944223870     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.894068879482605     
Qu        151 E=      -65.2587017952 steps=  214 RMS= 0.94587E-04 Markov E=    -65.67628684     t=       20.7
 GROUPROTATION> Rotating group COO by     62.63373185368199     
 GROUPROTATION> Rotating group CH2CH32 by    -51.25805329171791     
 GROUPROTATION> Rotating group 2CH2CH3 by    -55.76131812602384     
Qu        152 E=      -63.9035975768 steps=  266 RMS= 0.72832E-04 Markov E=    -65.25870180     t=       20.9
 GROUPROTATION> Rotating group NH2 by    -50.59733343588510     
 GROUPROTATION> Rotating group 2CH2CH3 by    -149.5428104505976     
Qu        153 E=      -62.8397950712 steps=  226 RMS= 0.63365E-04 Markov E=    -65.25870180     t=       21.0
 GROUPROTATION> Rotating group COO by    -13.86921821281771     
 GROUPROTATION> Rotating group NH2 by     94.50929484659727     
 GROUPROTATION> Rotating group CH2CH32 by    -103.4092571190373     
Qu        154 E=      -63.2830794513 steps=  211 RMS= 0.82097E-04 Markov E=    -65.25870180     t=       21.1
 GROUPROTATION> Rotating group COO by     160.4754042977318     
 GROUPROTATION> Rotating group NH2 by     86.89092085224750     
 GROUPROTATION> Rotating group CH2CH31 by     14.99909715354987     
 GROUPROTATION> Rotating group O2CH2CH3 by     160.3219432657908     
Qu        155 E=      -63.3829527036 steps=  361 RMS= 0.76649E-04 Markov E=    -65.25870180     t=       21.3
 GROUPROTATION> Rotating group COO by    -26.15940754690365     
 GROUPROTATION> Rotating group NH2 by    -96.18318001166411     
 GROUPROTATION> Rotating group O2CH2CH3 by    -88.27124766301867     
Qu        156 E=      -65.2587015993 steps=  232 RMS= 0.92388E-04 Markov E=    -63.38295270     t=       21.5
 GROUPROTATION> Rotating group NH2 by     15.56894543043729     
 GROUPROTATION> Rotating group CH2CH31 by    -32.64796865690034     
Qu        157 E=      -65.2587015902 steps=  215 RMS= 0.44679E-04 Markov E=    -65.25870160     t=       21.6
 GROUPROTATION> Rotating group COO by     158.2205956297997     
 GROUPROTATION> Rotating group NH2 by    -59.13383933626267     
 GROUPROTATION> Rotating group AMIDE by     130.8356752816921     
 GROUPROTATION> Rotating group CH2CH31 by    -130.6030015807874     
Qu        158 E=      -67.5682017806 steps=  237 RMS= 0.53664E-04 Markov E=    -65.25870159     t=       21.7
 GROUPROTATION> Rotating group NH2 by    -84.13116518913225     
 GROUPROTATION> Rotating group AMIDE by    -101.8033639229621     
 GROUPROTATION> Rotating group CH2CH31 by    -96.67032033727804     
 GROUPROTATION> Rotating group 2CH2CH3 by     34.12956246435526     
Qu        159 E=      -64.9480479533 steps=  241 RMS= 0.42416E-04 Markov E=    -67.56820178     t=       21.8
 GROUPROTATION> Rotating group COO by     102.4861313440297     
 GROUPROTATION> Rotating group CH2CH31 by    -92.84256317671255     
 GROUPROTATION> Rotating group 2CH2CH3 by     121.8815026479908     
Qu        160 E=      -65.8365428123 steps=  276 RMS= 0.37746E-04 Markov E=    -67.56820178     t=       22.0
 GROUPROTATION> Rotating group COO by    -4.897152363959137     
 GROUPROTATION> Rotating group NH2 by    -7.148693720955386     
 GROUPROTATION> Rotating group CH2CH32 by     124.5859626994140     
 GROUPROTATION> Rotating group 2CH2CH3 by     43.01964410820882     
 GROUPROTATION> Rotating group O2CH2CH3 by    -165.3713259285982     
Qu        161 E=      -63.8645614213 steps=  211 RMS= 0.74986E-04 Markov E=    -65.83654281     t=       22.1
 GROUPROTATION> Rotating group COO by    -136.8898814109843     
 GROUPROTATION> Rotating group NH2 by    -107.8469705828711     
 GROUPROTATION> Rotating group AMIDE by    -10.15189932960286     
Qu        162 E=      -64.6814482809 steps=  190 RMS= 0.99915E-04 Markov E=    -65.83654281     t=       22.2
 GROUPROTATION> Rotating group COO by    -84.47190018938335     
 GROUPROTATION> Rotating group NH2 by    -79.08505229764624     
 GROUPROTATION> Rotating group AMIDE by     32.48399817313624     
 GROUPROTATION> Rotating group CH2CH32 by     112.9641289934846     
Qu        163 E=      -64.7567022742 steps=  247 RMS= 0.51073E-04 Markov E=    -65.83654281     t=       22.4
 GROUPROTATION> Rotating group CH2CH31 by     117.5679253103417     
 GROUPROTATION> Rotating group O2CH2CH3 by     132.7204851005999     
Qu        164 E=      -64.3834403684 steps=  231 RMS= 0.62269E-04 Markov E=    -65.83654281     t=       22.5
 GROUPROTATION> Rotating group COO by     52.98971280644513     
 GROUPROTATION> Rotating group NH2 by     121.5231849968065     
 GROUPROTATION> Rotating group CH2CH32 by     91.49997013897098     
 GROUPROTATION> Rotating group 2CH2CH3 by     21.98719008492228     
Qu        165 E=      -65.4411439812 steps=  216 RMS= 0.99333E-04 Markov E=    -65.83654281     t=       22.6
 GROUPROTATION> Rotating group COO by     59.04620625430189     
 GROUPROTATION> Rotating group CH2CH32 by    -131.1401144879982     
 GROUPROTATION> Rotating group O2CH2CH3 by     85.93492720543601     
Qu        166 E=      -65.2726339713 steps=  316 RMS= 0.72445E-04 Markov E=    -65.44114398     t=       22.8
 GROUPROTATION> Rotating group 2CH2CH3 by     118.5612438456428     
 GROUPROTATION> Rotating group O2CH2CH3 by     118.0888644429545     
Qu        167 E=      -60.8202029884 steps=  278 RMS= 0.80861E-04 Markov E=    -65.44114398     t=       22.9
 GROUPROTATION> Rotating group COO by    -42.06233998681584     
 GROUPROTATION> Rotating group NH2 by     148.0758297363210     
 GROUPROTATION> Rotating group AMIDE by     118.4954512935496     
 GROUPROTATION> Rotating group CH2CH32 by    -98.47890563960345     
Qu        168 E=      -62.5213314079 steps=  254 RMS= 0.97480E-04 Markov E=    -65.44114398     t=       23.1
 GROUPROTATION> Rotating group NH2 by     41.77226694082396     
 GROUPROTATION> Rotating group AMIDE by    -80.36389658544013     
 GROUPROTATION> Rotating group 2CH2CH3 by     35.46458268930292     
Qu        169 E=      -65.4411444851 steps=  292 RMS= 0.87953E-04 Markov E=    -65.44114398     t=       23.2
 GROUPROTATION> Rotating group COO by     41.53913705279986     
 GROUPROTATION> Rotating group NH2 by     25.78118794213976     
 GROUPROTATION> Rotating group CH2CH31 by     155.8956511780940     
 GROUPROTATION> Rotating group 2CH2CH3 by    -77.22245144751344     
Qu        170 E=      -66.0157138327 steps=  268 RMS= 0.60239E-04 Markov E=    -65.44114449     t=       23.4
 GROUPROTATION> Rotating group NH2 by    -99.73565937753264     
 GROUPROTATION> Rotating group AMIDE by    -178.1004145902247     
 GROUPROTATION> Rotating group CH2CH31 by    -82.16437858914107     
 GROUPROTATION> Rotating group CH2CH32 by     30.52678877401489     
Qu        171 E=      -62.8181170983 steps=  223 RMS= 0.93992E-04 Markov E=    -66.01571383     t=       23.5
 GROUPROTATION> Rotating group AMIDE by     37.63491214431306     
 GROUPROTATION> Rotating group CH2CH31 by    -25.24439891438442     
 GROUPROTATION> Rotating group CH2CH32 by    -48.42353231352114     
Qu        172 E=      -66.0157137590 steps=  231 RMS= 0.99545E-04 Markov E=    -66.01571383     t=       23.6
 GROUPROTATION> Rotating group CH2CH32 by    -124.5377840049626     
 GROUPROTATION> Rotating group O2CH2CH3 by    -115.6354226512695     
Qu        173 E=      -60.7850441816 steps=  266 RMS= 0.61136E-04 Markov E=    -66.01571376     t=       23.8
 GROUPROTATION> Rotating group COO by     157.9602331182561     
 GROUPROTATION> Rotating group NH2 by    -162.9618033588346     
 GROUPROTATION> Rotating group O2CH2CH3 by     99.53400194994447     
Qu        174 E=      -66.8360690671 steps=  264 RMS= 0.85785E-04 Markov E=    -66.01571376     t=       23.9
 GROUPROTATION> Rotating group COO by    -174.2859741592613     
Qu        175 E=      -66.8360684815 steps=  208 RMS= 0.63542E-04 Markov E=    -66.83606907     t=       24.1
 GROUPROTATION> Rotating group COO by     104.5359546972659     
 GROUPROTATION> Rotating group NH2 by     124.4732713669510     
 GROUPROTATION> Rotating group AMIDE by    -133.3530335976397     
Qu        176 E=      -64.5721515756 steps=  242 RMS= 0.39012E-04 Markov E=    -66.83606848     t=       24.2
 GROUPROTATION> Rotating group COO by    -17.06580860230688     
 GROUPROTATION> Rotating group NH2 by    -60.67160926256083     
 GROUPROTATION> Rotating group CH2CH31 by     111.2900102259739     
 GROUPROTATION> Rotating group CH2CH32 by     73.39046563216573     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.4578822603943     
Qu        177 E=      -63.1317885499 steps=  353 RMS= 0.78904E-04 Markov E=    -66.83606848     t=       24.4
 GROUPROTATION> Rotating group COO by     14.65302055317843     
 GROUPROTATION> Rotating group NH2 by     169.8717773718681     
Qu        178 E=      -66.2258625378 steps=  213 RMS= 0.72887E-04 Markov E=    -66.83606848     t=       24.5
 GROUPROTATION> Rotating group COO by    -92.41295888642479     
 GROUPROTATION> Rotating group NH2 by    -164.2578188398192     
 GROUPROTATION> Rotating group CH2CH32 by    -62.37255085113668     
Qu        179 E=      -64.2264351056 steps=  288 RMS= 0.89098E-04 Markov E=    -66.83606848     t=       24.7
 GROUPROTATION> Rotating group COO by     96.93103028382360     
 GROUPROTATION> Rotating group AMIDE by     145.1722603778655     
 GROUPROTATION> Rotating group CH2CH32 by    -175.9173229740552     
 GROUPROTATION> Rotating group 2CH2CH3 by     10.18189105581852     
Qu        180 E=      -64.9372024825 steps=  268 RMS= 0.98119E-04 Markov E=    -66.83606848     t=       24.8
 GROUPROTATION> Rotating group CH2CH31 by    -120.4742149644296     
 GROUPROTATION> Rotating group CH2CH32 by     108.7356211998992     
Qu        181 E=      -66.0394690502 steps=  221 RMS= 0.34651E-04 Markov E=    -66.83606848     t=       25.0
 GROUPROTATION> Rotating group COO by    -84.22926732016089     
 GROUPROTATION> Rotating group CH2CH31 by    -25.72657762927612     
 GROUPROTATION> Rotating group CH2CH32 by    -118.7203838045437     
Qu        182 E=      -66.4827163921 steps=  220 RMS= 0.79215E-04 Markov E=    -66.83606848     t=       25.1
 GROUPROTATION> Rotating group COO by     45.33862839274533     
 GROUPROTATION> Rotating group NH2 by    -127.5844381370400     
 GROUPROTATION> Rotating group AMIDE by     68.52695190333112     
Qu        183 E=      -65.6751629772 steps=  256 RMS= 0.33713E-04 Markov E=    -66.83606848     t=       25.2
 GROUPROTATION> Rotating group NH2 by     61.59748477932133     
 GROUPROTATION> Rotating group AMIDE by     166.7495264021538     
 GROUPROTATION> Rotating group O2CH2CH3 by     15.51473029229635     
Qu        184 E=      -64.4612844031 steps=  241 RMS= 0.65283E-04 Markov E=    -65.67516298     t=       25.4
 GROUPROTATION> Rotating group NH2 by     174.4756270799415     
Qu        185 E=      -66.8360685000 steps=  225 RMS= 0.51645E-04 Markov E=    -65.67516298     t=       25.5
 GROUPROTATION> Rotating group COO by    -49.86083275136493     
 GROUPROTATION> Rotating group NH2 by     110.8895574220133     
 GROUPROTATION> Rotating group 2CH2CH3 by    -172.3140423074829     
Qu        186 E=      -64.2725708944 steps=  372 RMS= 0.69836E-04 Markov E=    -66.83606850     t=       25.7
 GROUPROTATION> Rotating group AMIDE by     137.7342827813125     
 GROUPROTATION> Rotating group CH2CH31 by    -160.7397416179805     
 GROUPROTATION> Rotating group CH2CH32 by    -47.66276741307214     
Qu        187 E=      -61.9807749328 steps=  256 RMS= 0.71584E-04 Markov E=    -66.83606850     t=       25.9
 GROUPROTATION> Rotating group COO by    -133.3296906049770     
 GROUPROTATION> Rotating group NH2 by    -18.35065088288838     
 GROUPROTATION> Rotating group AMIDE by    -116.8553817325739     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.8313785572734     
Qu        188 E=      -64.0952948410 steps=  256 RMS= 0.40721E-04 Markov E=    -66.83606850     t=       26.0
 GROUPROTATION> Rotating group NH2 by     99.44217052222432     
 GROUPROTATION> Rotating group CH2CH32 by    -166.0169955590957     
Qu        189 E=      -66.7964189067 steps=  234 RMS= 0.88764E-04 Markov E=    -66.83606850     t=       26.1
 GROUPROTATION> Rotating group COO by    -134.3785067203338     
 GROUPROTATION> Rotating group NH2 by    -59.60040928779586     
 GROUPROTATION> Rotating group CH2CH32 by     108.6568794937860     
Qu        190 E=      -66.4827169722 steps=  222 RMS= 0.56884E-04 Markov E=    -66.79641891     t=       26.3
 GROUPROTATION> Rotating group NH2 by    -119.4917273028908     
Qu        191 E=      -65.2742615600 steps=  200 RMS= 0.52100E-04 Markov E=    -66.48271697     t=       26.4
 GROUPROTATION> Rotating group NH2 by     72.44722393802743     
 GROUPROTATION> Rotating group CH2CH31 by     128.2873609768595     
 GROUPROTATION> Rotating group CH2CH32 by    -157.3626509989749     
 GROUPROTATION> Rotating group 2CH2CH3 by     50.36124886952162     
Qu        192 E=      -63.7141201948 steps=  231 RMS= 0.59285E-04 Markov E=    -65.27426156     t=       26.5
 GROUPROTATION> Rotating group NH2 by     30.22758921752775     
 GROUPROTATION> Rotating group CH2CH31 by     83.89208633924763     
 GROUPROTATION> Rotating group 2CH2CH3 by     70.72012518909868     
Qu        193 E=      -63.4210234718 steps=  240 RMS= 0.56850E-04 Markov E=    -65.27426156     t=       26.6
 GROUPROTATION> Rotating group COO by     26.38913681368664     
 GROUPROTATION> Rotating group NH2 by     66.32598840357049     
 GROUPROTATION> Rotating group AMIDE by     61.14135418492306     
 GROUPROTATION> Rotating group CH2CH31 by    -143.4672134981882     
 GROUPROTATION> Rotating group O2CH2CH3 by    -167.5799910815659     
Qu        194 E=      -63.7262622733 steps=  334 RMS= 0.57771E-04 Markov E=    -65.27426156     t=       26.8
 GROUPROTATION> Rotating group COO by    -90.19181438307957     
 GROUPROTATION> Rotating group NH2 by     9.803076986873789     
 GROUPROTATION> Rotating group 2CH2CH3 by     179.7989031241504     
 GROUPROTATION> Rotating group O2CH2CH3 by     168.6815099614126     
Qu        195 E=      -62.8347515438 steps=  235 RMS= 0.69798E-04 Markov E=    -63.72626227     t=       27.0
 GROUPROTATION> Rotating group COO by     162.3025173507158     
 GROUPROTATION> Rotating group CH2CH31 by     69.75874168880469     
 GROUPROTATION> Rotating group CH2CH32 by    -33.84732479985740     
Qu        196 E=      -64.9426970434 steps=  216 RMS= 0.40402E-04 Markov E=    -62.83475154     t=       27.1
 GROUPROTATION> Rotating group COO by    -10.73808770614931     
 GROUPROTATION> Rotating group AMIDE by     70.80897703392057     
 GROUPROTATION> Rotating group 2CH2CH3 by    -86.88171999747631     
Qu        197 E=      -65.3177717366 steps=  269 RMS= 0.76698E-04 Markov E=    -64.94269704     t=       27.2
 GROUPROTATION> Rotating group NH2 by     58.11590914071854     
 GROUPROTATION> Rotating group O2CH2CH3 by    -88.21164257415280     
Qu        198 E=      -66.4827170099 steps=  294 RMS= 0.56245E-04 Markov E=    -65.31777174     t=       27.4
 GROUPROTATION> Rotating group COO by    -12.31070819187060     
 GROUPROTATION> Rotating group AMIDE by    -35.25305306676811     
 GROUPROTATION> Rotating group CH2CH31 by     153.3902168185186     
 GROUPROTATION> Rotating group 2CH2CH3 by    -1.809532794295343     
Qu        199 E=      -65.8365432928 steps=  222 RMS= 0.74512E-04 Markov E=    -66.48271701     t=       27.5
 GROUPROTATION> Rotating group COO by     90.66333734985734     
 GROUPROTATION> Rotating group CH2CH31 by     46.50388097766339     
 GROUPROTATION> Rotating group O2CH2CH3 by     110.6667909739988     
Qu        200 E=      -65.1766717249 steps=  300 RMS= 0.66263E-04 Markov E=    -65.83654329     t=       27.7
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    -156.0407661956586     
 GROUPROTATION> Rotating group NH2 by    -50.03862779621429     
 GROUPROTATION> Rotating group CH2CH31 by     20.77754606229712     
 GROUPROTATION> Rotating group 2CH2CH3 by    -110.6170016101529     
Qu        201 E=      -68.3789789409 steps=  238 RMS= 0.20566E-04 Markov E=    -65.83654329     t=       27.9
 GROUPROTATION> Rotating group COO by     58.62646424503351     
 GROUPROTATION> Rotating group NH2 by     127.7289259975765     
Qu        202 E=      -67.7948989336 steps=  228 RMS= 0.98937E-04 Markov E=    -68.37897894     t=       28.0
 GROUPROTATION> Rotating group COO by     17.64183923342618     
 GROUPROTATION> Rotating group NH2 by    -74.18677024788315     
Qu        203 E=      -67.1538356728 steps=  217 RMS= 0.66915E-04 Markov E=    -68.37897894     t=       28.1
 GROUPROTATION> Rotating group CH2CH31 by     71.18993716164016     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.53287848154842     
Qu        204 E=      -66.3329553555 steps=  234 RMS= 0.79057E-04 Markov E=    -67.15383567     t=       28.2
 GROUPROTATION> Rotating group COO by     127.5722802585449     
 GROUPROTATION> Rotating group NH2 by    -173.5953026761075     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.7792180725600     
Qu        205 E=      -63.4540692799 steps=  234 RMS= 0.64484E-04 Markov E=    -66.33295536     t=       28.4
 GROUPROTATION> Rotating group O2CH2CH3 by     97.27975821296246     
Qu        206 E=      -64.6670860274 steps=  246 RMS= 0.23578E-04 Markov E=    -66.33295536     t=       28.5
 GROUPROTATION> Rotating group NH2 by     125.7114637132976     
 GROUPROTATION> Rotating group CH2CH32 by     134.3653036196886     
Qu        207 E=      -65.1383467136 steps=  223 RMS= 0.72301E-04 Markov E=    -66.33295536     t=       28.6
 GROUPROTATION> Rotating group COO by     106.7749077111317     
 GROUPROTATION> Rotating group CH2CH31 by     109.6596744827049     
Qu        208 E=      -66.4570583384 steps=  274 RMS= 0.72669E-04 Markov E=    -66.33295536     t=       28.8
 GROUPROTATION> Rotating group COO by     101.4696918818720     
 GROUPROTATION> Rotating group NH2 by     133.6620314619630     
Qu        209 E=      -67.5412845420 steps=  250 RMS= 0.80968E-04 Markov E=    -66.45705834     t=       28.9
 GROUPROTATION> Rotating group COO by    -120.8207639849942     
 GROUPROTATION> Rotating group CH2CH32 by    -126.0037220642558     
Qu        210 E=      -66.7792602615 steps=  218 RMS= 0.89856E-04 Markov E=    -67.54128454     t=       29.1
 GROUPROTATION> Rotating group NH2 by     59.03249220104733     
 GROUPROTATION> Rotating group AMIDE by     126.6241418704523     
 GROUPROTATION> Rotating group CH2CH31 by    -101.5160614285428     
Qu        211 E=      -64.5501264294 steps=  269 RMS= 0.60744E-04 Markov E=    -66.77926026     t=       29.2
 GROUPROTATION> Rotating group COO by     161.5602686186368     
Qu        212 E=      -66.7792600321 steps=  207 RMS= 0.55109E-04 Markov E=    -66.77926026     t=       29.3
 GROUPROTATION> Rotating group COO by     89.66269206131228     
 GROUPROTATION> Rotating group AMIDE by     72.38250035817437     
 GROUPROTATION> Rotating group CH2CH32 by    -152.9467118200475     
 GROUPROTATION> Rotating group O2CH2CH3 by    -96.52190946825445     
Qu        213 E=      -65.2133352979 steps=  257 RMS= 0.81410E-04 Markov E=    -66.77926003     t=       29.5
 GROUPROTATION> Rotating group COO by    -95.98777281649093     
 GROUPROTATION> Rotating group NH2 by    -96.25501973534438     
 GROUPROTATION> Rotating group AMIDE by     96.81261043806296     
 GROUPROTATION> Rotating group CH2CH32 by     73.65500631763645     
Qu        214 E=      -66.4570583383 steps=  269 RMS= 0.62199E-04 Markov E=    -66.77926003     t=       29.6
 GROUPROTATION> Rotating group NH2 by    -44.71716597268502     
 GROUPROTATION> Rotating group AMIDE by    -29.22803581046638     
 GROUPROTATION> Rotating group CH2CH32 by    -84.45915362339980     
Qu        215 E=      -65.6762869024 steps=  265 RMS= 0.42394E-04 Markov E=    -66.45705834     t=       29.8
 GROUPROTATION> Rotating group COO by    -70.89317116106045     
 GROUPROTATION> Rotating group AMIDE by    -24.24384042224760     
 GROUPROTATION> Rotating group CH2CH32 by    -147.0776028683659     
 GROUPROTATION> Rotating group 2CH2CH3 by    -82.86899632581405     
 GROUPROTATION> Rotating group O2CH2CH3 by     130.0808770177495     
Qu        216 E=      -65.3489762912 steps=  301 RMS= 0.35585E-04 Markov E=    -65.67628690     t=       29.9
 GROUPROTATION> Rotating group COO by    -113.6936839290307     
 GROUPROTATION> Rotating group NH2 by    -166.6632561267208     
 GROUPROTATION> Rotating group CH2CH31 by    -74.68380711863318     
 GROUPROTATION> Rotating group CH2CH32 by     46.93989571419841     
 GROUPROTATION> Rotating group O2CH2CH3 by     112.3312649071999     
Qu        217 E=      -63.8456971612 steps=  272 RMS= 0.59645E-04 Markov E=    -65.34897629     t=       30.1
 GROUPROTATION> Rotating group NH2 by     12.18067483829902     
Qu        218 E=      -63.8456968980 steps=  169 RMS= 0.98886E-04 Markov E=    -63.84569716     t=       30.2
 GROUPROTATION> Rotating group NH2 by    -9.478441517718288     
 GROUPROTATION> Rotating group AMIDE by     22.01595798214995     
 GROUPROTATION> Rotating group CH2CH31 by    -34.60334857469998     
 GROUPROTATION> Rotating group CH2CH32 by    -107.9945525480035     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.5711859499191     
Qu        219 E=      -61.6245371609 steps=  229 RMS= 0.91190E-04 Markov E=    -63.84569690     t=       30.3
 GROUPROTATION> Rotating group NH2 by    -44.86130367717787     
 GROUPROTATION> Rotating group CH2CH31 by     134.5426938014852     
Qu        220 E=      -66.2258624382 steps=  230 RMS= 0.98396E-04 Markov E=    -63.84569690     t=       30.4
 GROUPROTATION> Rotating group NH2 by     50.24007928334753     
Qu        221 E=      -66.2258626539 steps=  220 RMS= 0.38969E-04 Markov E=    -66.22586244     t=       30.6
 GROUPROTATION> Rotating group COO by     141.8494097038160     
 GROUPROTATION> Rotating group AMIDE by    -102.7622437751106     
Qu        222 E=      -64.5721515755 steps=  253 RMS= 0.30044E-04 Markov E=    -66.22586265     t=       30.7
 GROUPROTATION> Rotating group COO by     64.87746411136115     
 GROUPROTATION> Rotating group AMIDE by     173.6500319400087     
 GROUPROTATION> Rotating group CH2CH31 by     87.86928349804171     
 GROUPROTATION> Rotating group CH2CH32 by     27.77717441460823     
Qu        223 E=      -63.6088824117 steps=  233 RMS= 0.50836E-04 Markov E=    -66.22586265     t=       30.8
 GROUPROTATION> Rotating group COO by     46.76333582358170     
 GROUPROTATION> Rotating group NH2 by     91.53662532539826     
Qu        224 E=      -65.6751629273 steps=  217 RMS= 0.37093E-04 Markov E=    -66.22586265     t=       31.0
 GROUPROTATION> Rotating group COO by    -87.98670490878541     
 GROUPROTATION> Rotating group AMIDE by    -110.3911535256761     
 GROUPROTATION> Rotating group CH2CH32 by    -28.62770538962328     
Qu        225 E=      -63.4042059484 steps=  250 RMS= 0.60853E-04 Markov E=    -65.67516293     t=       31.1
 GROUPROTATION> Rotating group COO by     78.21358209187227     
 GROUPROTATION> Rotating group NH2 by    -23.97559414113556     
 GROUPROTATION> Rotating group CH2CH32 by    -147.8121704265078     
 GROUPROTATION> Rotating group 2CH2CH3 by     81.85806970863705     
Qu        226 E=      -64.2264346995 steps=  280 RMS= 0.46749E-04 Markov E=    -65.67516293     t=       31.2
 GROUPROTATION> Rotating group COO by     76.69142270898348     
 GROUPROTATION> Rotating group NH2 by    -123.3602678446202     
 GROUPROTATION> Rotating group CH2CH31 by     53.52703896430577     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.116224099559822     
Qu        227 E=      -66.2258627436 steps=  243 RMS= 0.66772E-04 Markov E=    -65.67516293     t=       31.4
 GROUPROTATION> Rotating group COO by    -135.5902807115961     
 GROUPROTATION> Rotating group NH2 by     157.1925090794734     
 GROUPROTATION> Rotating group CH2CH31 by     131.8278248111208     
 GROUPROTATION> Rotating group 2CH2CH3 by     133.0022348967171     
Qu        228 E=      -61.9856935292 steps=  259 RMS= 0.53994E-04 Markov E=    -66.22586274     t=       31.5
 GROUPROTATION> Rotating group NH2 by    -44.12556319906601     
 GROUPROTATION> Rotating group AMIDE by     151.7296601733806     
Qu        229 E=      -59.7718932784 steps=  200 RMS= 0.66689E-04 Markov E=    -61.98569353     t=       31.6
 GROUPROTATION> Rotating group COO by     130.5862612798375     
 GROUPROTATION> Rotating group NH2 by     50.93959648077707     
 GROUPROTATION> Rotating group CH2CH32 by     94.53226313878807     
Qu        230 E=      -56.6733259714 steps=  262 RMS= 0.46102E-04 Markov E=    -61.98569353     t=       31.8
 GROUPROTATION> Rotating group COO by     157.9253225320720     
 GROUPROTATION> Rotating group NH2 by    -26.60846136603025     
 GROUPROTATION> Rotating group AMIDE by     11.42632252545446     
 GROUPROTATION> Rotating group CH2CH32 by    -124.1760439363610     
Qu        231 E=      -62.0213103002 steps=  241 RMS= 0.98244E-04 Markov E=    -61.98569353     t=       31.9
 GROUPROTATION> Rotating group COO by     13.83360751958989     
 GROUPROTATION> Rotating group NH2 by     98.31767239996672     
 GROUPROTATION> Rotating group CH2CH32 by     2.943019111307432     
Qu        232 E=      -63.1707410337 steps=  201 RMS= 0.59519E-04 Markov E=    -62.02131030     t=       32.0
 GROUPROTATION> Rotating group COO by    -51.89375059171837     
 GROUPROTATION> Rotating group 2CH2CH3 by    -151.9316031988022     
Qu        233 E=      -65.8365428122 steps=  280 RMS= 0.43097E-04 Markov E=    -63.17074103     t=       32.2
 GROUPROTATION> Rotating group CH2CH31 by    -41.73175572721625     
Qu        234 E=      -65.8365428049 steps=  217 RMS= 0.42209E-04 Markov E=    -65.83654281     t=       32.3
 GROUPROTATION> Rotating group COO by    -26.95281245968856     
 GROUPROTATION> Rotating group NH2 by     27.53720676741853     
 GROUPROTATION> Rotating group AMIDE by     2.012035949477466     
Qu        235 E=      -65.8365427198 steps=  210 RMS= 0.43332E-04 Markov E=    -65.83654280     t=       32.4
 GROUPROTATION> Rotating group COO by     139.4289660943794     
 GROUPROTATION> Rotating group NH2 by    -114.0504583805645     
 GROUPROTATION> Rotating group AMIDE by     103.6240079564383     
 GROUPROTATION> Rotating group CH2CH32 by     150.1705032483796     
Qu        236 E=      -64.7567028375 steps=  276 RMS= 0.93649E-04 Markov E=    -65.83654272     t=       32.6
Qu        237 E=      -64.7567028375 steps=    0 RMS= 0.93649E-04 Markov E=    -64.75670284     t=       32.6
 GROUPROTATION> Rotating group NH2 by     162.5246101624683     
 GROUPROTATION> Rotating group AMIDE by     32.33791215918372     
 GROUPROTATION> Rotating group CH2CH31 by    -47.08833808934030     
 GROUPROTATION> Rotating group O2CH2CH3 by     83.45882499052901     
Qu        238 E=      -65.7829068972 steps=  251 RMS= 0.95153E-04 Markov E=    -64.75670284     t=       32.7
 GROUPROTATION> Rotating group COO by    -178.0729149105847     
 GROUPROTATION> Rotating group NH2 by    -14.37830724196054     
Qu        239 E=      -65.7829067300 steps=  179 RMS= 0.84292E-04 Markov E=    -65.78290690     t=       32.8
 GROUPROTATION> Rotating group NH2 by     62.25452604416923     
 GROUPROTATION> Rotating group CH2CH32 by     144.9924814352382     
Qu        240 E=      -63.3975209567 steps=  264 RMS= 0.77021E-04 Markov E=    -65.78290673     t=       33.0
 GROUPROTATION> Rotating group COO by    -63.04244453554914     
 GROUPROTATION> Rotating group CH2CH31 by    -121.9714736426251     
 GROUPROTATION> Rotating group CH2CH32 by    -144.4548952508694     
 GROUPROTATION> Rotating group O2CH2CH3 by     155.6336242178724     
Qu        241 E=      -63.3035476485 steps=  250 RMS= 0.72667E-04 Markov E=    -65.78290673     t=       33.1
 GROUPROTATION> Rotating group NH2 by    -100.5082836318523     
 GROUPROTATION> Rotating group CH2CH32 by     11.87846758630515     
Qu        242 E=      -64.6257803775 steps=  213 RMS= 0.41483E-04 Markov E=    -65.78290673     t=       33.2
 GROUPROTATION> Rotating group COO by     114.0250813921034     
 GROUPROTATION> Rotating group AMIDE by     68.74455359457802     
 GROUPROTATION> Rotating group O2CH2CH3 by     100.6829482731984     
Qu        243 E=      -61.9316893322 steps=  261 RMS= 0.70333E-04 Markov E=    -65.78290673     t=       33.4
 GROUPROTATION> Rotating group COO by    -117.3630054795700     
 GROUPROTATION> Rotating group CH2CH31 by    -24.66976963302707     
Qu        244 E=      -65.7829068991 steps=  224 RMS= 0.13788E-04 Markov E=    -65.78290673     t=       33.5
 GROUPROTATION> Rotating group COO by     21.42678932977402     
 GROUPROTATION> Rotating group AMIDE by     135.1281228097680     
 GROUPROTATION> Rotating group O2CH2CH3 by     131.5862192207071     
Qu        245 E=      -60.6688962588 steps=  246 RMS= 0.53163E-04 Markov E=    -65.78290690     t=       33.6
 GROUPROTATION> Rotating group COO by    -92.71590942393019     
 GROUPROTATION> Rotating group CH2CH31 by    -41.10197085257581     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.4954946409014     
Qu        246 E=      -65.8042002033 steps=  316 RMS= 0.48792E-04 Markov E=    -65.78290690     t=       33.8
 GROUPROTATION> Rotating group COO by    -94.13237030358633     
 GROUPROTATION> Rotating group AMIDE by     112.5142202350247     
 GROUPROTATION> Rotating group CH2CH32 by    -117.8610616171272     
 GROUPROTATION> Rotating group 2CH2CH3 by     160.0350483669907     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.46627543551088     
Qu        247 E=      -52.3267963091 steps=  283 RMS= 0.79412E-04 Markov E=    -65.80420020     t=       34.0
 GROUPROTATION> Rotating group AMIDE by     107.7614482910538     
 GROUPROTATION> Rotating group CH2CH31 by     131.4758637302222     
Qu        248 E=      -61.7894940069 steps=  258 RMS= 0.72441E-04 Markov E=    -65.80420020     t=       34.1
 GROUPROTATION> Rotating group COO by    -137.0715458807945     
 GROUPROTATION> Rotating group NH2 by    -147.8929627790635     
 GROUPROTATION> Rotating group 2CH2CH3 by    -1.640825975027127     
Qu        249 E=      -64.7567028302 steps=  211 RMS= 0.96812E-04 Markov E=    -65.80420020     t=       34.2
 GROUPROTATION> Rotating group CH2CH31 by     171.9859834753060     
 GROUPROTATION> Rotating group O2CH2CH3 by    -163.1261686987653     
Qu        250 E=      -60.3338828710 steps=  222 RMS= 0.19447E-04 Markov E=    -64.75670283     t=       34.4
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    -72.10004574572872     
 GROUPROTATION> Rotating group NH2 by    -12.91143571194248     
 GROUPROTATION> Rotating group AMIDE by     166.5386168524143     
 GROUPROTATION> Rotating group CH2CH32 by     78.25930309745927     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.85647070630976     
Qu        251 E=      -61.7881312751 steps=  342 RMS= 0.75479E-04 Markov E=    -64.75670283     t=       34.6
 GROUPROTATION> Rotating group COO by    -35.30796437542261     
 GROUPROTATION> Rotating group NH2 by    -17.88594527729470     
 GROUPROTATION> Rotating group CH2CH32 by     71.80163234219113     
 GROUPROTATION> Rotating group 2CH2CH3 by     163.9095963904460     
Qu        252 E=      -64.0051125615 steps=  377 RMS= 0.53961E-04 Markov E=    -64.75670283     t=       34.8
 GROUPROTATION> Rotating group NH2 by     165.8362855696697     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.7360093928253     
Qu        253 E=      -57.5028738745 steps=  224 RMS= 0.77177E-04 Markov E=    -64.00511256     t=       34.9
 GROUPROTATION> Rotating group NH2 by    -67.41355068787237     
 GROUPROTATION> Rotating group AMIDE by     3.521415861672423     
 GROUPROTATION> Rotating group 2CH2CH3 by    -175.8596519162813     
Qu        254 E=      -63.4950866768 steps=  307 RMS= 0.83100E-04 Markov E=    -64.00511256     t=       35.1
 GROUPROTATION> Rotating group COO by    -49.57678761798731     
 GROUPROTATION> Rotating group CH2CH31 by     168.3688547591178     
 GROUPROTATION> Rotating group CH2CH32 by    -52.52699273885438     
 GROUPROTATION> Rotating group O2CH2CH3 by     171.8964522101508     
Qu        255 E=      -64.4338675187 steps=  249 RMS= 0.56753E-04 Markov E=    -63.49508668     t=       35.2
 GROUPROTATION> Rotating group COO by    -143.0168290294268     
 GROUPROTATION> Rotating group NH2 by     76.37278057026751     
 GROUPROTATION> Rotating group 2CH2CH3 by     93.66095908892204     
 GROUPROTATION> Rotating group O2CH2CH3 by     143.0003628918671     
Qu        256 E=      -64.9982469154 steps=  297 RMS= 0.66647E-04 Markov E=    -64.43386752     t=       35.4
 GROUPROTATION> Rotating group COO by     49.22006491798489     
 GROUPROTATION> Rotating group AMIDE by    -38.35793087727435     
 GROUPROTATION> Rotating group CH2CH31 by    -165.7793291893543     
Qu        257 E=      -62.8140201157 steps=  230 RMS= 0.84912E-04 Markov E=    -64.99824692     t=       35.5
 GROUPROTATION> Rotating group COO by     31.41378184068839     
 GROUPROTATION> Rotating group NH2 by    -161.8541237791285     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.72173912339696     
 GROUPROTATION> Rotating group O2CH2CH3 by     162.1226455021991     
Qu        258 E=      -57.6116959071 steps=  219 RMS= 0.93877E-04 Markov E=    -64.99824692     t=       35.7
 GROUPROTATION> Rotating group COO by    -131.0284503992296     
 GROUPROTATION> Rotating group NH2 by    -178.5005191659462     
 GROUPROTATION> Rotating group CH2CH32 by    -117.7857525277599     
Qu        259 E=      -63.8456975042 steps=  247 RMS= 0.56903E-04 Markov E=    -64.99824692     t=       35.8
 GROUPROTATION> Rotating group COO by     3.355904482241581     
 GROUPROTATION> Rotating group NH2 by     48.22827134265646     
 GROUPROTATION> Rotating group CH2CH31 by    -126.8515200396605     
 GROUPROTATION> Rotating group CH2CH32 by    -27.27685839696986     
 GROUPROTATION> Rotating group 2CH2CH3 by    -126.1260690496397     
Qu        260 E=      -66.7417251559 steps=  236 RMS= 0.98772E-04 Markov E=    -63.84569750     t=       35.9
 GROUPROTATION> Rotating group AMIDE by     77.89628209210233     
 GROUPROTATION> Rotating group CH2CH31 by    -145.6743331098475     
 GROUPROTATION> Rotating group O2CH2CH3 by     135.0273772439454     
Qu        261 E=      -64.5721515749 steps=  322 RMS= 0.58345E-04 Markov E=    -66.74172516     t=       36.1
 GROUPROTATION> Rotating group COO by    -121.3736284469158     
 GROUPROTATION> Rotating group NH2 by    -38.16573357026048     
 GROUPROTATION> Rotating group CH2CH32 by     17.99419231991021     
Qu        262 E=      -66.7417245429 steps=  209 RMS= 0.64553E-04 Markov E=    -66.74172516     t=       36.2
 GROUPROTATION> Rotating group COO by    -50.20894418990964     
 GROUPROTATION> Rotating group NH2 by    -65.38347383674540     
 GROUPROTATION> Rotating group CH2CH32 by    -91.53910448490595     
Qu        263 E=      -68.3789789403 steps=  232 RMS= 0.69026E-04 Markov E=    -66.74172454     t=       36.4
 GROUPROTATION> Rotating group COO by     141.2710173031660     
 GROUPROTATION> Rotating group AMIDE by     78.24391389268899     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.64894807141469     
Qu        264 E=      -68.3789792741 steps=  282 RMS= 0.92166E-04 Markov E=    -68.37897894     t=       36.5
 GROUPROTATION> Rotating group COO by     82.60533141138673     
 GROUPROTATION> Rotating group NH2 by    -125.3477877683429     
 GROUPROTATION> Rotating group CH2CH32 by     122.2163024743322     
Qu        265 E=      -66.0781743494 steps=  238 RMS= 0.62510E-04 Markov E=    -68.37897927     t=       36.6
 GROUPROTATION> Rotating group COO by    -86.09708824680220     
 GROUPROTATION> Rotating group NH2 by    -42.20645266562986     
 GROUPROTATION> Rotating group CH2CH31 by    -42.16883458030400     
Qu        266 E=      -68.3789792758 steps=  249 RMS= 0.64462E-04 Markov E=    -68.37897927     t=       36.8
 GROUPROTATION> Rotating group NH2 by     118.1622143296953     
 GROUPROTATION> Rotating group AMIDE by     96.59104875441332     
 GROUPROTATION> Rotating group CH2CH31 by    -90.20221799635789     
 GROUPROTATION> Rotating group CH2CH32 by    -76.20906023666996     
Qu        267 E=      -66.3446719144 steps=  259 RMS= 0.35731E-04 Markov E=    -68.37897928     t=       36.9
 GROUPROTATION> Rotating group COO by     150.3956756001643     
 GROUPROTATION> Rotating group O2CH2CH3 by     124.3589563832823     
Qu        268 E=      -66.7964189057 steps=  344 RMS= 0.88397E-04 Markov E=    -66.34467191     t=       37.1
 GROUPROTATION> Rotating group NH2 by    -25.50881463505116     
 GROUPROTATION> Rotating group AMIDE by     94.70798958599450     
Qu        269 E=      -66.7964189061 steps=  257 RMS= 0.81953E-04 Markov E=    -66.79641891     t=       37.3
 GROUPROTATION> Rotating group COO by     174.1005708164967     
 GROUPROTATION> Rotating group AMIDE by    -72.98422859388712     
 GROUPROTATION> Rotating group CH2CH32 by    -179.6009662821510     
 GROUPROTATION> Rotating group 2CH2CH3 by     172.9706337946572     
Qu        270 E=      -64.2725713802 steps=  355 RMS= 0.90860E-04 Markov E=    -66.79641891     t=       37.5
 GROUPROTATION> Rotating group COO by    -103.8616516923060     
 GROUPROTATION> Rotating group NH2 by     151.5812915629959     
 GROUPROTATION> Rotating group O2CH2CH3 by     75.52910812353289     
Qu        271 E=      -66.2312667624 steps=  294 RMS= 0.42131E-04 Markov E=    -66.79641891     t=       37.7
 GROUPROTATION> Rotating group COO by     74.04177737149510     
 GROUPROTATION> Rotating group NH2 by    -21.44845774819171     
 GROUPROTATION> Rotating group AMIDE by    -165.1818691508868     
 GROUPROTATION> Rotating group O2CH2CH3 by     32.35194964580890     
Qu        272 E=      -63.8704542272 steps=  260 RMS= 0.96904E-04 Markov E=    -66.23126676     t=       37.8
 GROUPROTATION> Rotating group NH2 by     111.9015034794464     
 GROUPROTATION> Rotating group AMIDE by    -144.2743411301813     
 GROUPROTATION> Rotating group CH2CH31 by     34.79499282187524     
Qu        273 E=      -67.3979669984 steps=  244 RMS= 0.57935E-04 Markov E=    -63.87045423     t=       37.9
 GROUPROTATION> Rotating group COO by   -0.3973186438002685     
 GROUPROTATION> Rotating group NH2 by     46.91453153340904     
 GROUPROTATION> Rotating group 2CH2CH3 by    -142.0716073724479     
 GROUPROTATION> Rotating group O2CH2CH3 by    -3.117529059254043     
Qu        274 E=      -65.6872613026 steps=  271 RMS= 0.92620E-04 Markov E=    -67.39796700     t=       38.1
 GROUPROTATION> Rotating group NH2 by    -106.9177150059360     
Qu        275 E=      -66.2312667423 steps=  208 RMS= 0.39748E-04 Markov E=    -67.39796700     t=       38.2
 GROUPROTATION> Rotating group COO by    -114.6445442938667     
 GROUPROTATION> Rotating group 2CH2CH3 by    -137.9694692813069     
Qu        276 E=      -65.6762864779 steps=  276 RMS= 0.67630E-04 Markov E=    -66.23126674     t=       38.4
 GROUPROTATION> Rotating group COO by    -4.120732113816743     
 GROUPROTATION> Rotating group NH2 by     145.3769214373021     
 GROUPROTATION> Rotating group AMIDE by    -164.0492201278217     
 GROUPROTATION> Rotating group CH2CH32 by    -14.80774582046183     
 GROUPROTATION> Rotating group 2CH2CH3 by     16.60904658811898     
Qu        277 E=      -64.4009354879 steps=  214 RMS= 0.46789E-04 Markov E=    -65.67628648     t=       38.5
 GROUPROTATION> Rotating group NH2 by    -116.9720640117509     
 GROUPROTATION> Rotating group AMIDE by    -75.66016222332850     
 GROUPROTATION> Rotating group CH2CH31 by    -98.04491128145344     
Qu        278 E=      -63.4099476362 steps=  261 RMS= 0.94644E-04 Markov E=    -64.40093549     t=       38.6
 GROUPROTATION> Rotating group 2CH2CH3 by     121.2964757092131     
Qu        279 E=      -62.6387006662 steps=  248 RMS= 0.85723E-04 Markov E=    -63.40994764     t=       38.8
 GROUPROTATION> Rotating group NH2 by     148.3034199420379     
 GROUPROTATION> Rotating group AMIDE by    -117.5507916890549     
 GROUPROTATION> Rotating group O2CH2CH3 by    -61.62811645844855     
Qu        280 E=      -66.0394690492 steps=  331 RMS= 0.68230E-04 Markov E=    -62.63870067     t=       39.0
 GROUPROTATION> Rotating group CH2CH32 by     86.36553288813850     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.25100556370812     
Qu        281 E=      -67.5682014682 steps=  237 RMS= 0.48131E-04 Markov E=    -66.03946905     t=       39.1
 GROUPROTATION> Rotating group COO by    -121.0496004409344     
 GROUPROTATION> Rotating group NH2 by     9.415304423486708     
 GROUPROTATION> Rotating group AMIDE by    -179.8777177173758     
 GROUPROTATION> Rotating group CH2CH32 by     172.8560161488976     
Qu        282 E=      -62.8181181656 steps=  250 RMS= 0.27822E-04 Markov E=    -67.56820147     t=       39.2
 GROUPROTATION> Rotating group 2CH2CH3 by     54.73233155840686     
 GROUPROTATION> Rotating group O2CH2CH3 by    -80.93792518842454     
Qu        283 E=      -67.5682014676 steps=  281 RMS= 0.63350E-04 Markov E=    -67.56820147     t=       39.4
 GROUPROTATION> Rotating group COO by    -112.0791886291728     
 GROUPROTATION> Rotating group NH2 by     114.3800573673179     
 GROUPROTATION> Rotating group 2CH2CH3 by     89.74904502126358     
Qu        284 E=      -65.2549830970 steps=  289 RMS= 0.62126E-04 Markov E=    -67.56820147     t=       39.6
 GROUPROTATION> Rotating group COO by     49.32496186810607     
 GROUPROTATION> Rotating group NH2 by     5.812007007306521     
 GROUPROTATION> Rotating group CH2CH32 by    -54.08794910439665     
Qu        285 E=      -67.5682013702 steps=  230 RMS= 0.36129E-04 Markov E=    -67.56820147     t=       39.7
 GROUPROTATION> Rotating group COO by    -71.15821284239138     
 GROUPROTATION> Rotating group CH2CH31 by     92.77275354893503     
 GROUPROTATION> Rotating group CH2CH32 by    -144.8661036423152     
Qu        286 E=      -66.7792598764 steps=  231 RMS= 0.82432E-04 Markov E=    -67.56820137     t=       39.8
 GROUPROTATION> Rotating group AMIDE by     57.36324238426892     
 GROUPROTATION> Rotating group CH2CH31 by     32.75625252555103     
 GROUPROTATION> Rotating group CH2CH32 by     136.4974254731683     
Qu        287 E=      -67.5412845110 steps=  244 RMS= 0.57414E-04 Markov E=    -66.77925988     t=       39.9
 GROUPROTATION> Rotating group COO by     129.6709257140057     
 GROUPROTATION> Rotating group AMIDE by     147.4965800283124     
 GROUPROTATION> Rotating group CH2CH32 by     98.90963772167760     
Qu        288 E=      -64.0952944598 steps=  264 RMS= 0.93946E-04 Markov E=    -67.54128451     t=       40.1
 GROUPROTATION> Rotating group NH2 by    -97.12531153148085     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.1432521297017     
Qu        289 E=      -63.0302478316 steps=  290 RMS= 0.87978E-04 Markov E=    -67.54128451     t=       40.3
 GROUPROTATION> Rotating group COO by    -162.5040110444149     
 GROUPROTATION> Rotating group NH2 by     97.59837465608733     
 GROUPROTATION> Rotating group CH2CH32 by    -41.55418547989561     
 GROUPROTATION> Rotating group 2CH2CH3 by    -152.2450236456600     
Qu        290 E=      -63.6749837868 steps=  243 RMS= 0.50853E-04 Markov E=    -67.54128451     t=       40.4
 GROUPROTATION> Rotating group COO by     156.6351299015087     
 GROUPROTATION> Rotating group NH2 by     167.5166871594949     
 GROUPROTATION> Rotating group AMIDE by    -93.21812417297939     
 GROUPROTATION> Rotating group CH2CH31 by     25.81848171960452     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.9401564806936     
Qu        291 E=      -63.9035975749 steps=  298 RMS= 0.92661E-04 Markov E=    -67.54128451     t=       40.6
 GROUPROTATION> Rotating group AMIDE by     135.0533777917129     
 GROUPROTATION> Rotating group CH2CH31 by     35.49164654386323     
Qu        292 E=      -65.1370375801 steps=  249 RMS= 0.53387E-04 Markov E=    -67.54128451     t=       40.7
 GROUPROTATION> Rotating group COO by    -27.16644745868789     
 GROUPROTATION> Rotating group NH2 by     54.47852864973069     
 GROUPROTATION> Rotating group CH2CH31 by    -147.1896186613228     
 GROUPROTATION> Rotating group CH2CH32 by     19.20427390447021     
 GROUPROTATION> Rotating group 2CH2CH3 by     72.17002558795829     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.65355439851898     
Qu        293 E=      -65.8033263445 steps=  312 RMS= 0.84681E-04 Markov E=    -67.54128451     t=       40.9
 GROUPROTATION> Rotating group COO by     154.0867980208301     
 GROUPROTATION> Rotating group NH2 by    -153.8626592935419     
 GROUPROTATION> Rotating group AMIDE by     11.01826277320439     
Qu        294 E=      -66.4570583390 steps=  247 RMS= 0.53050E-04 Markov E=    -67.54128451     t=       41.0
 GROUPROTATION> Rotating group CH2CH31 by    -109.1820497278991     
Qu        295 E=      -67.5682014603 steps=  208 RMS= 0.83936E-04 Markov E=    -67.54128451     t=       41.1
 GROUPROTATION> Rotating group COO by    -137.3975080764434     
 GROUPROTATION> Rotating group NH2 by    -146.5789144814455     
 GROUPROTATION> Rotating group CH2CH31 by    -67.05640131822712     
 GROUPROTATION> Rotating group 2CH2CH3 by     125.6435060589437     
Qu        296 E=      -64.6814488846 steps=  269 RMS= 0.91651E-04 Markov E=    -67.56820146     t=       41.3
 GROUPROTATION> Rotating group NH2 by     174.8764460386352     
 GROUPROTATION> Rotating group CH2CH31 by     178.3431466028717     
 GROUPROTATION> Rotating group CH2CH32 by    -104.3583901685257     
 GROUPROTATION> Rotating group 2CH2CH3 by    -14.66061338637385     
Qu        297 E=      -64.5452267877 steps=  235 RMS= 0.80322E-04 Markov E=    -67.56820146     t=       41.4
 GROUPROTATION> Rotating group COO by    -72.44269434828183     
 GROUPROTATION> Rotating group NH2 by     64.48928866076891     
Qu        298 E=      -64.5452267633 steps=  226 RMS= 0.36828E-04 Markov E=    -64.54522679     t=       41.5
 GROUPROTATION> Rotating group COO by    -136.6008669892606     
 GROUPROTATION> Rotating group NH2 by    -5.264620598757137     
 GROUPROTATION> Rotating group AMIDE by    -9.000524910901753     
 GROUPROTATION> Rotating group CH2CH31 by     50.76865085156538     
 GROUPROTATION> Rotating group CH2CH32 by     158.6435249758237     
Qu        299 E=      -67.7948994167 steps=  223 RMS= 0.78759E-04 Markov E=    -64.54522676     t=       41.7
 GROUPROTATION> Rotating group NH2 by    -132.9549344881210     
 GROUPROTATION> Rotating group AMIDE by     56.66405356749951     
 GROUPROTATION> Rotating group CH2CH31 by    -56.65658789078999     
 GROUPROTATION> Rotating group CH2CH32 by     100.5633610583086     
Qu        300 E=      -67.2887571997 steps=  278 RMS= 0.88429E-04 Markov E=    -67.79489942     t=       41.8
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 NH2 by    -25.58102253157233     
 GROUPROTATION> Rotating group AMIDE by     167.0406360684825     
Qu        301 E=      -64.9976995142 steps=  222 RMS= 0.93164E-04 Markov E=    -67.28875720     t=       42.0
 GROUPROTATION> Rotating group AMIDE by     143.7140238396321     
 GROUPROTATION> Rotating group CH2CH31 by    -131.0753525449165     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.75222618765427     
Qu        302 E=      -62.8095595245 steps=  286 RMS= 0.35349E-04 Markov E=    -67.28875720     t=       42.1
 GROUPROTATION> Rotating group NH2 by    -137.9211721452346     
 GROUPROTATION> Rotating group CH2CH31 by     147.9069476476862     
 GROUPROTATION> Rotating group 2CH2CH3 by     63.40542846167310     
Qu        303 E=      -63.9372663066 steps=  273 RMS= 0.57201E-04 Markov E=    -67.28875720     t=       42.3
 GROUPROTATION> Rotating group COO by    -5.866957659421304     
 GROUPROTATION> Rotating group NH2 by     110.5259061935337     
 GROUPROTATION> Rotating group AMIDE by     1.483049281287574     
 GROUPROTATION> Rotating group CH2CH32 by    -173.5141501932634     
 GROUPROTATION> Rotating group 2CH2CH3 by     159.1232393521153     
 GROUPROTATION> Rotating group O2CH2CH3 by     97.23665918952793     
Qu        304 E=      -63.3975213362 steps=  307 RMS= 0.55235E-04 Markov E=    -67.28875720     t=       42.5
 GROUPROTATION> Rotating group COO by    -130.3853613986153     
 GROUPROTATION> Rotating group CH2CH31 by     114.3597510241430     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.48841919616175     
Qu        305 E=      -64.8838405902 steps=  243 RMS= 0.91780E-04 Markov E=    -67.28875720     t=       42.6
 GROUPROTATION> Rotating group COO by    -173.2180553872513     
 GROUPROTATION> Rotating group AMIDE by    -75.84205934135004     
 GROUPROTATION> Rotating group CH2CH32 by    -84.64062143547307     
 GROUPROTATION> Rotating group 2CH2CH3 by     131.4267320448207     
 GROUPROTATION> Rotating group O2CH2CH3 by     12.96725793222923     
Qu        306 E=      -63.4897253245 steps=  293 RMS= 0.76806E-04 Markov E=    -64.88384059     t=       42.8
 GROUPROTATION> Rotating group COO by     117.5044147229106     
 GROUPROTATION> Rotating group CH2CH31 by    -7.624981717179296     
 GROUPROTATION> Rotating group CH2CH32 by     102.2710069632218     
Qu        307 E=      -66.9138847695 steps=  252 RMS= 0.73517E-04 Markov E=    -64.88384059     t=       42.9
 GROUPROTATION> Rotating group COO by     17.75682016699937     
 GROUPROTATION> Rotating group AMIDE by     73.34326149582606     
 GROUPROTATION> Rotating group O2CH2CH3 by     174.2535074250216     
Qu        308 E=      -64.5131599672 steps=  252 RMS= 0.60271E-04 Markov E=    -66.91388477     t=       43.1
 GROUPROTATION> Rotating group COO by    -165.0600248608655     
 GROUPROTATION> Rotating group CH2CH31 by     172.8305981565740     
 GROUPROTATION> Rotating group CH2CH32 by    -6.293777973500081     
Qu        309 E=      -64.9409658080 steps=  232 RMS= 0.70961E-04 Markov E=    -66.91388477     t=       43.2
 GROUPROTATION> Rotating group COO by     42.46687821323935     
 GROUPROTATION> Rotating group CH2CH31 by    -105.5044706888828     
 GROUPROTATION> Rotating group 2CH2CH3 by     119.3386746128356     
Qu        310 E=      -63.8503495495 steps=  259 RMS= 0.94648E-04 Markov E=    -66.91388477     t=       43.3
 GROUPROTATION> Rotating group NH2 by    -161.6734344976140     
 GROUPROTATION> Rotating group AMIDE by    -66.04392794025853     
 GROUPROTATION> Rotating group CH2CH32 by     89.75056332893386     
Qu        311 E=      -66.3329557407 steps=  262 RMS= 0.61252E-04 Markov E=    -66.91388477     t=       43.5
 GROUPROTATION> Rotating group COO by     71.76869290787646     
 GROUPROTATION> Rotating group NH2 by     104.7840134735093     
 GROUPROTATION> Rotating group CH2CH31 by    -140.7553450112153     
 GROUPROTATION> Rotating group 2CH2CH3 by     135.9222815047287     
Qu        312 E=      -63.4950867117 steps=  281 RMS= 0.73549E-04 Markov E=    -66.91388477     t=       43.6
 GROUPROTATION> Rotating group COO by    -72.44170336920246     
 GROUPROTATION> Rotating group NH2 by    -177.0653596678814     
Qu        313 E=      -65.6778332192 steps=  239 RMS= 0.97104E-04 Markov E=    -66.91388477     t=       43.8
 GROUPROTATION> Rotating group COO by     160.7135571833120     
 GROUPROTATION> Rotating group AMIDE by     176.7136631338488     
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.30503985171947     
 GROUPROTATION> Rotating group O2CH2CH3 by     118.0567915959576     
Qu        314 E=      -63.6994895526 steps=  259 RMS= 0.65577E-04 Markov E=    -66.91388477     t=       43.9
 GROUPROTATION> Rotating group COO by     108.8066775579880     
 GROUPROTATION> Rotating group NH2 by    -3.427271419465492     
 GROUPROTATION> Rotating group AMIDE by     133.1009754512678     
 GROUPROTATION> Rotating group 2CH2CH3 by     118.6715214717858     
Qu        315 E=      -63.6994895535 steps=  285 RMS= 0.38471E-04 Markov E=    -66.91388477     t=       44.1
 GROUPROTATION> Rotating group NH2 by     82.82011415779363     
 GROUPROTATION> Rotating group AMIDE by     74.47949533882756     
 GROUPROTATION> Rotating group CH2CH31 by     109.2965113253998     
Qu        316 E=      -66.3446718453 steps=  231 RMS= 0.52580E-04 Markov E=    -66.91388477     t=       44.2
 GROUPROTATION> Rotating group COO by     114.8058199026820     
 GROUPROTATION> Rotating group AMIDE by    -152.5437293117424     
 GROUPROTATION> Rotating group CH2CH31 by     153.7563674955395     
 GROUPROTATION> Rotating group CH2CH32 by     11.49887681575895     
 GROUPROTATION> Rotating group 2CH2CH3 by    -68.56710375463261     
 GROUPROTATION> Rotating group O2CH2CH3 by    -76.54139843176038     
Qu        317 E=      -60.4885098983 steps=  257 RMS= 0.99756E-04 Markov E=    -66.34467185     t=       44.4
 GROUPROTATION> Rotating group CH2CH31 by     132.6509688699331     
 GROUPROTATION> Rotating group CH2CH32 by     98.40580598123780     
 GROUPROTATION> Rotating group 2CH2CH3 by     79.17390014893547     
Qu        318 E=      -65.2726343502 steps=  315 RMS= 0.73022E-04 Markov E=    -66.34467185     t=       44.5
 GROUPROTATION> Rotating group 2CH2CH3 by     92.95429493584923     
Qu        319 E=      -64.0464198147 steps=  245 RMS= 0.92724E-04 Markov E=    -65.27263435     t=       44.7
 GROUPROTATION> Rotating group COO by    -40.37102693719213     
Qu        320 E=      -65.2726342917 steps=  197 RMS= 0.78387E-04 Markov E=    -65.27263435     t=       44.8
 GROUPROTATION> Rotating group COO by    -12.47415611306762     
 GROUPROTATION> Rotating group NH2 by    -134.5129709839623     
 GROUPROTATION> Rotating group AMIDE by     138.9386414558185     
 GROUPROTATION> Rotating group CH2CH32 by    -177.8017969708930     
 GROUPROTATION> Rotating group O2CH2CH3 by     166.1976991580857     
Qu        321 E=      -60.0395999227 steps=  249 RMS= 0.72908E-04 Markov E=    -65.27263429     t=       44.9
 GROUPROTATION> Rotating group NH2 by    -62.20231502356232     
 GROUPROTATION> Rotating group AMIDE by     123.4028107716672     
Qu        322 E=      -63.5824020415 steps=  265 RMS= 0.23047E-04 Markov E=    -65.27263429     t=       45.1
 GROUPROTATION> Rotating group COO by     56.11210238464290     
 GROUPROTATION> Rotating group NH2 by     141.5414197205021     
 GROUPROTATION> Rotating group AMIDE by     163.8433577914721     
 GROUPROTATION> Rotating group CH2CH31 by    -160.0730348874574     
Qu        323 E=      -63.3829531069 steps=  217 RMS= 0.88887E-04 Markov E=    -65.27263429     t=       45.2
 GROUPROTATION> Rotating group NH2 by    -117.0276328625428     
 GROUPROTATION> Rotating group CH2CH32 by     83.75233926071675     
 GROUPROTATION> Rotating group 2CH2CH3 by     99.18500934056294     
Qu        324 E=      -64.5721515736 steps=  329 RMS= 0.70936E-04 Markov E=    -63.38295311     t=       45.4
 GROUPROTATION> Rotating group COO by    -49.32599176948777     
 GROUPROTATION> Rotating group NH2 by    -55.04982798279566     
 GROUPROTATION> Rotating group AMIDE by     11.46124733629683     
 GROUPROTATION> Rotating group CH2CH31 by    -130.7728357182122     
Qu        325 E=      -62.0960414995 steps=  238 RMS= 0.87483E-04 Markov E=    -64.57215157     t=       45.5
 GROUPROTATION> Rotating group AMIDE by     25.38595646134089     
 GROUPROTATION> Rotating group CH2CH31 by     71.52454843928356     
 GROUPROTATION> Rotating group CH2CH32 by     65.40598534566756     
 GROUPROTATION> Rotating group O2CH2CH3 by     135.0317403921117     
Qu        326 E=      -62.2704268644 steps=  225 RMS= 0.98430E-04 Markov E=    -64.57215157     t=       45.6
 GROUPROTATION> Rotating group AMIDE by     146.0259945215588     
 GROUPROTATION> Rotating group CH2CH32 by     62.70331294358943     
 GROUPROTATION> Rotating group O2CH2CH3 by    -18.26534228018227     
Qu        327 E=      -62.5635818055 steps=  236 RMS= 0.77806E-04 Markov E=    -62.27042686     t=       45.8
 GROUPROTATION> Rotating group NH2 by     105.5232251709549     
 GROUPROTATION> Rotating group AMIDE by     64.69802829267023     
 GROUPROTATION> Rotating group CH2CH31 by     173.4775859791301     
Qu        328 E=      -63.9245539323 steps=  256 RMS= 0.85913E-04 Markov E=    -62.56358181     t=       45.9
 GROUPROTATION> Rotating group NH2 by     15.55049900596422     
Qu        329 E=      -63.9245539068 steps=  188 RMS= 0.70511E-04 Markov E=    -63.92455393     t=       46.0
 GROUPROTATION> Rotating group COO by    -119.4850543708637     
 GROUPROTATION> Rotating group NH2 by     81.81615194277410     
 GROUPROTATION> Rotating group CH2CH31 by     99.66883882166168     
 GROUPROTATION> Rotating group CH2CH32 by    -14.30743842148324     
Qu        330 E=      -66.2238697453 steps=  220 RMS= 0.83782E-04 Markov E=    -63.92455391     t=       46.1
 GROUPROTATION> Rotating group NH2 by    -141.5761684179570     
 GROUPROTATION> Rotating group AMIDE by    0.8545032897327687     
 GROUPROTATION> Rotating group CH2CH31 by    -162.0928879385635     
Qu        331 E=      -63.9245530409 steps=  234 RMS= 0.26131E-04 Markov E=    -66.22386975     t=       46.3
 GROUPROTATION> Rotating group NH2 by     100.5491297893862     
 GROUPROTATION> Rotating group 2CH2CH3 by     56.87712058161772     
Qu        332 E=      -63.7631473493 steps=  225 RMS= 0.51350E-04 Markov E=    -66.22386975     t=       46.4
 GROUPROTATION> Rotating group NH2 by     161.0418075980123     
 GROUPROTATION> Rotating group CH2CH31 by     177.5646498001550     
 GROUPROTATION> Rotating group CH2CH32 by    -81.73547523465336     
 GROUPROTATION> Rotating group 2CH2CH3 by    -58.95174013118205     
Qu        333 E=      -63.7653159087 steps=  246 RMS= 0.40364E-04 Markov E=    -63.76314735     t=       46.5
 GROUPROTATION> Rotating group COO by     82.53086347424141     
 GROUPROTATION> Rotating group CH2CH31 by     61.69145751511778     
 GROUPROTATION> Rotating group CH2CH32 by     153.9297764673809     
 GROUPROTATION> Rotating group 2CH2CH3 by    -49.53404728152115     
Qu        334 E=      -63.9245530405 steps=  285 RMS= 0.51478E-04 Markov E=    -63.76531591     t=       46.7
 GROUPROTATION> Rotating group COO by    -94.20233277932493     
 GROUPROTATION> Rotating group NH2 by    -173.6197523653050     
 GROUPROTATION> Rotating group CH2CH32 by    -64.12110165604886     
Qu        335 E=      -62.7791871236 steps=  263 RMS= 0.64080E-04 Markov E=    -63.92455304     t=       46.9
 GROUPROTATION> Rotating group COO by    -66.78202521929079     
 GROUPROTATION> Rotating group AMIDE by    -31.53766464158750     
 GROUPROTATION> Rotating group CH2CH31 by    -35.35236908250083     
 GROUPROTATION> Rotating group 2CH2CH3 by    -31.75074851169675     
Qu        336 E=      -63.9245529965 steps=  241 RMS= 0.87605E-04 Markov E=    -63.92455304     t=       47.0
 GROUPROTATION> Rotating group NH2 by    -86.68949750165068     
 GROUPROTATION> Rotating group 2CH2CH3 by    -63.14277892237268     
Qu        337 E=      -64.1623804239 steps=  222 RMS= 0.76815E-04 Markov E=    -63.92455300     t=       47.1
 GROUPROTATION> Rotating group O2CH2CH3 by     61.71040618281726     
Qu        338 E=      -64.4338669761 steps=  249 RMS= 0.81254E-04 Markov E=    -64.16238042     t=       47.3
 GROUPROTATION> Rotating group NH2 by     160.2478893117599     
 GROUPROTATION> Rotating group CH2CH31 by    -120.9128192706752     
Qu        339 E=      -62.2602184982 steps=  236 RMS= 0.25175E-04 Markov E=    -64.43386698     t=       47.4
 GROUPROTATION> Rotating group AMIDE by     36.08624352133997     
 GROUPROTATION> Rotating group O2CH2CH3 by     21.33759758991369     
Qu        340 E=      -64.4338669763 steps=  227 RMS= 0.59356E-04 Markov E=    -64.43386698     t=       47.5
 GROUPROTATION> Rotating group COO by    -111.2480529906722     
 GROUPROTATION> Rotating group AMIDE by    -128.2309990057310     
Qu        341 E=      -62.4234118588 steps=  223 RMS= 0.50067E-04 Markov E=    -64.43386698     t=       47.6
 GROUPROTATION> Rotating group COO by     119.7450977660034     
 GROUPROTATION> Rotating group CH2CH31 by    -56.57777679771933     
Qu        342 E=      -64.4338675189 steps=  241 RMS= 0.85092E-04 Markov E=    -64.43386698     t=       47.8
 GROUPROTATION> Rotating group NH2 by    -5.853156402577984     
 GROUPROTATION> Rotating group AMIDE by     179.0929785560555     
 GROUPROTATION> Rotating group CH2CH32 by     115.3472051613877     
Qu        343 E=      -61.8420055696 steps=  226 RMS= 0.46441E-04 Markov E=    -64.43386752     t=       47.9
 GROUPROTATION> Rotating group COO by     33.36326688635100     
 GROUPROTATION> Rotating group CH2CH31 by     16.22748945138393     
 GROUPROTATION> Rotating group CH2CH32 by     122.9239093607055     
 GROUPROTATION> Rotating group O2CH2CH3 by     55.64885963641043     
Qu        344 E=      -67.0188036991 steps=  295 RMS= 0.52488E-04 Markov E=    -64.43386752     t=       48.1
 GROUPROTATION> Rotating group COO by     101.4874116662474     
 GROUPROTATION> Rotating group NH2 by     126.1317889712787     
 GROUPROTATION> Rotating group CH2CH32 by    -98.91052526735763     
 GROUPROTATION> Rotating group O2CH2CH3 by    -14.04813196160003     
Qu        345 E=      -65.6952066276 steps=  246 RMS= 0.46839E-04 Markov E=    -67.01880370     t=       48.2
 GROUPROTATION> Rotating group COO by    -103.1509443246958     
 GROUPROTATION> Rotating group CH2CH31 by    -176.1960385274624     
Qu        346 E=      -67.7948991702 steps=  246 RMS= 0.62951E-04 Markov E=    -67.01880370     t=       48.3
 GROUPROTATION> Rotating group CH2CH31 by    -16.31150971783336     
Qu        347 E=      -67.7948991711 steps=  217 RMS= 0.95837E-05 Markov E=    -67.79489917     t=       48.5
 GROUPROTATION> Rotating group NH2 by     51.54604001528408     
 GROUPROTATION> Rotating group CH2CH31 by     6.168280339291261     
 GROUPROTATION> Rotating group 2CH2CH3 by     13.08677038315391     
Qu        348 E=      -67.7948991707 steps=  223 RMS= 0.42141E-04 Markov E=    -67.79489917     t=       48.6
 GROUPROTATION> Rotating group COO by    -16.29496673107938     
 GROUPROTATION> Rotating group NH2 by    -50.73985747078185     
 GROUPROTATION> Rotating group AMIDE by     56.52045164850468     
Qu        349 E=      -67.7948991386 steps=  237 RMS= 0.59494E-04 Markov E=    -67.79489917     t=       48.7
 GROUPROTATION> Rotating group CH2CH32 by     151.2428314219906     
Qu        350 E=      -66.7417243759 steps=  219 RMS= 0.79158E-04 Markov E=    -67.79489914     t=       48.8
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     102.9752373613329     
 GROUPROTATION> Rotating group NH2 by     167.6822622155562     
 GROUPROTATION> Rotating group AMIDE by     60.67712667244780     
 GROUPROTATION> Rotating group CH2CH31 by     20.82605762397837     
 GROUPROTATION> Rotating group CH2CH32 by     147.2978923629114     
 GROUPROTATION> Rotating group 2CH2CH3 by    -27.89785549750974     
Qu        351 E=      -66.0781743485 steps=  300 RMS= 0.70277E-04 Markov E=    -67.79489914     t=       49.0
 GROUPROTATION> Rotating group COO by     153.2456159790701     
 GROUPROTATION> Rotating group AMIDE by     121.0497537588350     
 GROUPROTATION> Rotating group 2CH2CH3 by    -130.1522488598670     
Qu        352 E=      -59.7718925339 steps=  250 RMS= 0.65827E-04 Markov E=    -66.07817435     t=       49.1
 GROUPROTATION> Rotating group COO by     36.47436442465371     
 GROUPROTATION> Rotating group CH2CH31 by    -147.8025383407663     
 GROUPROTATION> Rotating group 2CH2CH3 by    -33.79207239853322     
 GROUPROTATION> Rotating group O2CH2CH3 by    -170.6222282416159     
Qu        353 E=      -61.7590588164 steps=  207 RMS= 0.45376E-04 Markov E=    -66.07817435     t=       49.3
 GROUPROTATION> Rotating group COO by    -3.131966934936787     
 GROUPROTATION> Rotating group NH2 by    -169.0911564773193     
 GROUPROTATION> Rotating group CH2CH32 by    -33.76105085090452     
Qu        354 E=      -66.7417251666 steps=  227 RMS= 0.97101E-04 Markov E=    -66.07817435     t=       49.4
 GROUPROTATION> Rotating group COO by    -118.0918401852527     
 GROUPROTATION> Rotating group NH2 by    -81.94401303120945     
 GROUPROTATION> Rotating group AMIDE by    -6.759414792473883     
Qu        355 E=      -67.2887568281 steps=  232 RMS= 0.63454E-04 Markov E=    -66.74172517     t=       49.5
 GROUPROTATION> Rotating group COO by     160.6676606421402     
 GROUPROTATION> Rotating group AMIDE by    -89.90506013563886     
 GROUPROTATION> Rotating group CH2CH32 by     52.25013720432504     
 GROUPROTATION> Rotating group 2CH2CH3 by    -81.75340699020619     
 GROUPROTATION> Rotating group O2CH2CH3 by     85.32147736861077     
Qu        356 E=      -62.3298806620 steps=  280 RMS= 0.66355E-04 Markov E=    -67.28875683     t=       49.7
 GROUPROTATION> Rotating group NH2 by    -37.38423016097051     
 GROUPROTATION> Rotating group AMIDE by    -40.06830274229098     
 GROUPROTATION> Rotating group CH2CH31 by    -35.95519965684487     
 GROUPROTATION> Rotating group O2CH2CH3 by    -65.87795330022148     
Qu        357 E=      -67.2887568275 steps=  276 RMS= 0.77839E-04 Markov E=    -67.28875683     t=       49.8
 GROUPROTATION> Rotating group NH2 by     135.0737075723690     
 GROUPROTATION> Rotating group CH2CH32 by    -43.12666116821909     
Qu        358 E=      -66.7417248877 steps=  233 RMS= 0.45110E-04 Markov E=    -67.28875683     t=       50.0
 GROUPROTATION> Rotating group COO by    -88.46522101875307     
 GROUPROTATION> Rotating group CH2CH31 by     108.5923984832136     
 GROUPROTATION> Rotating group CH2CH32 by     26.14027110104644     
 GROUPROTATION> Rotating group O2CH2CH3 by     98.25101581949660     
Qu        359 E=      -63.8456971620 steps=  281 RMS= 0.41785E-04 Markov E=    -66.74172489     t=       50.1
 GROUPROTATION> Rotating group NH2 by    -75.85502018973834     
 GROUPROTATION> Rotating group AMIDE by    -43.99883676969497     
 GROUPROTATION> Rotating group CH2CH31 by     99.59982904179039     
Qu        360 E=      -66.8360685992 steps=  229 RMS= 0.26668E-04 Markov E=    -63.84569716     t=       50.2
 GROUPROTATION> Rotating group NH2 by     138.4094367940291     
 GROUPROTATION> Rotating group 2CH2CH3 by     158.3399591531243     
Qu        361 E=      -64.2725708936 steps=  269 RMS= 0.91166E-04 Markov E=    -66.83606860     t=       50.4
 GROUPROTATION> Rotating group COO by    -144.1846327584098     
 GROUPROTATION> Rotating group NH2 by     34.24697067423529     
 GROUPROTATION> Rotating group AMIDE by     22.97104657878672     
 GROUPROTATION> Rotating group O2CH2CH3 by    -6.208875383870113     
Qu        362 E=      -66.8360689351 steps=  210 RMS= 0.77942E-04 Markov E=    -66.83606860     t=       50.5
 GROUPROTATION> Rotating group NH2 by    -162.6178392844416     
 GROUPROTATION> Rotating group AMIDE by     161.2273128055477     
 GROUPROTATION> Rotating group CH2CH32 by     62.38801852605110     
Qu        363 E=      -63.4042065965 steps=  228 RMS= 0.43897E-04 Markov E=    -66.83606894     t=       50.6
 GROUPROTATION> Rotating group AMIDE by     124.9527220780716     
 GROUPROTATION> Rotating group 2CH2CH3 by    -109.1030947607295     
Qu        364 E=      -62.8095595231 steps=  275 RMS= 0.73941E-04 Markov E=    -66.83606894     t=       50.8
 GROUPROTATION> Rotating group CH2CH31 by    -70.22444012266513     
 GROUPROTATION> Rotating group 2CH2CH3 by     127.0408233009766     
Qu        365 E=      -62.4526382562 steps=  209 RMS= 0.77446E-04 Markov E=    -66.83606894     t=       50.9
 GROUPROTATION> Rotating group COO by     62.11540974910054     
 GROUPROTATION> Rotating group NH2 by    -163.5821040391791     
Qu        366 E=      -65.6751635524 steps=  217 RMS= 0.11089E-04 Markov E=    -66.83606894     t=       51.0
 GROUPROTATION> Rotating group 2CH2CH3 by    -80.42667905754477     
Qu        367 E=      -66.4590481304 steps=  283 RMS= 0.69378E-04 Markov E=    -66.83606894     t=       51.2
 GROUPROTATION> Rotating group COO by    -157.2574374789595     
 GROUPROTATION> Rotating group O2CH2CH3 by     158.3490566200815     
Qu        368 E=      -66.3213290605 steps=  235 RMS= 0.56938E-04 Markov E=    -66.45904813     t=       51.3
 GROUPROTATION> Rotating group NH2 by    -12.36847893619451     
 GROUPROTATION> Rotating group AMIDE by    -132.4305591966063     
 GROUPROTATION> Rotating group CH2CH31 by    -46.28538281348833     
Qu        369 E=      -64.4612844046 steps=  295 RMS= 0.68721E-04 Markov E=    -66.32132906     t=       51.5
 GROUPROTATION> Rotating group COO by    -59.38970489491086     
 GROUPROTATION> Rotating group CH2CH32 by    -177.8959556328649     
 GROUPROTATION> Rotating group 2CH2CH3 by     102.2272243202474     
Qu        370 E=      -64.9426963795 steps=  350 RMS= 0.54655E-04 Markov E=    -66.32132906     t=       51.7
 GROUPROTATION> Rotating group AMIDE by    -63.21146076284296     
Qu        371 E=      -66.3213290603 steps=  244 RMS= 0.41470E-04 Markov E=    -66.32132906     t=       51.8
 GROUPROTATION> Rotating group COO by    -174.9618136744658     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.3986811473721     
Qu        372 E=      -63.9648960113 steps=  230 RMS= 0.67002E-04 Markov E=    -66.32132906     t=       52.0
 GROUPROTATION> Rotating group NH2 by     77.08189814288188     
 GROUPROTATION> Rotating group CH2CH31 by    -2.159815157866483     
Qu        373 E=      -65.8412037733 steps=  220 RMS= 0.44438E-04 Markov E=    -66.32132906     t=       52.1
 GROUPROTATION> Rotating group NH2 by    -103.4894390176260     
 GROUPROTATION> Rotating group CH2CH31 by    -155.3407840897650     
 GROUPROTATION> Rotating group CH2CH32 by     111.6700132328101     
Qu        374 E=      -65.8664060527 steps=  228 RMS= 0.50680E-04 Markov E=    -65.84120377     t=       52.2
 GROUPROTATION> Rotating group AMIDE by    -36.83357506686382     
 GROUPROTATION> Rotating group CH2CH32 by     87.29035911148713     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.89999928522603     
 GROUPROTATION> Rotating group O2CH2CH3 by     142.8618203585925     
Qu        375 E=      -65.1766714815 steps=  335 RMS= 0.75719E-04 Markov E=    -65.86640605     t=       52.4
 GROUPROTATION> Rotating group NH2 by     164.9936840513609     
 GROUPROTATION> Rotating group CH2CH31 by     72.00978545268278     
 GROUPROTATION> Rotating group CH2CH32 by     43.07653428550211     
 GROUPROTATION> Rotating group 2CH2CH3 by     156.2575614062055     
 GROUPROTATION> Rotating group O2CH2CH3 by     40.66710663459195     
Qu        376 E=      -64.1190714207 steps=  384 RMS= 0.75825E-04 Markov E=    -65.86640605     t=       52.7
 GROUPROTATION> Rotating group COO by    -62.24781008345163     
 GROUPROTATION> Rotating group 2CH2CH3 by    -148.0622503842800     
Qu        377 E=      -66.9138843875 steps=  284 RMS= 0.80337E-04 Markov E=    -65.86640605     t=       52.8
 GROUPROTATION> Rotating group COO by    -129.8927365506450     
 GROUPROTATION> Rotating group NH2 by     142.9390096348192     
 GROUPROTATION> Rotating group CH2CH31 by    -141.3830868745487     
 GROUPROTATION> Rotating group O2CH2CH3 by    -74.56962633903163     
Qu        378 E=      -64.5452271447 steps=  242 RMS= 0.68287E-04 Markov E=    -66.91388439     t=       53.0
 GROUPROTATION> Rotating group NH2 by     90.74798523615772     
 GROUPROTATION> Rotating group 2CH2CH3 by     9.674206517202126     
Qu        379 E=      -66.3909806448 steps=  226 RMS= 0.41053E-04 Markov E=    -66.91388439     t=       53.1
 GROUPROTATION> Rotating group COO by     87.25723091277193     
 GROUPROTATION> Rotating group NH2 by    -11.49484473599223     
Qu        380 E=      -66.9138841807 steps=  229 RMS= 0.70193E-04 Markov E=    -66.91388439     t=       53.2
 GROUPROTATION> Rotating group COO by    -133.4625139009796     
 GROUPROTATION> Rotating group AMIDE by     50.46299549858194     
Qu        381 E=      -66.9138847711 steps=  259 RMS= 0.53835E-04 Markov E=    -66.91388418     t=       53.4
 GROUPROTATION> Rotating group COO by    -1.259613073481836     
 GROUPROTATION> Rotating group NH2 by     144.3420293292410     
 GROUPROTATION> Rotating group CH2CH32 by     35.99946463490034     
Qu        382 E=      -66.3909809094 steps=  233 RMS= 0.58496E-04 Markov E=    -66.91388477     t=       53.5
 GROUPROTATION> Rotating group AMIDE by     162.6647190985317     
 GROUPROTATION> Rotating group CH2CH32 by    -64.19645374981441     
 GROUPROTATION> Rotating group 2CH2CH3 by    -52.99921554349713     
Qu        383 E=      -64.6455802790 steps=  290 RMS= 0.71073E-04 Markov E=    -66.39098091     t=       53.6
 GROUPROTATION> Rotating group COO by     18.15185125610101     
 GROUPROTATION> Rotating group NH2 by    -138.5164469376130     
 GROUPROTATION> Rotating group AMIDE by     124.9141464532170     
Qu        384 E=      -66.9138847719 steps=  223 RMS= 0.19422E-04 Markov E=    -64.64558028     t=       53.8
 GROUPROTATION> Rotating group COO by    -79.12917480418204     
 GROUPROTATION> Rotating group NH2 by     74.16016462792432     
 GROUPROTATION> Rotating group O2CH2CH3 by     146.5025556425475     
Qu        385 E=      -65.8664061851 steps=  334 RMS= 0.56067E-04 Markov E=    -66.91388477     t=       54.0
Qu        386 E=      -66.9138847719 steps=    0 RMS= 0.19422E-04 Markov E=    -66.91388477     t=       54.0
 GROUPROTATION> Rotating group COO by    -7.011564722539179     
 GROUPROTATION> Rotating group NH2 by     74.57435461344738     
 GROUPROTATION> Rotating group AMIDE by     109.7959505231702     
 GROUPROTATION> Rotating group CH2CH31 by     27.53944490715428     
 GROUPROTATION> Rotating group CH2CH32 by     125.7197045171323     
Qu        387 E=      -67.0188031526 steps=  244 RMS= 0.73043E-04 Markov E=    -66.91388477     t=       54.1
 GROUPROTATION> Rotating group NH2 by    -105.9817384126177     
 GROUPROTATION> Rotating group CH2CH31 by     126.3970551722511     
 GROUPROTATION> Rotating group CH2CH32 by     135.8454053047063     
Qu        388 E=      -66.4590481314 steps=  259 RMS= 0.59777E-04 Markov E=    -67.01880315     t=       54.2
 GROUPROTATION> Rotating group COO by     126.6358953749277     
 GROUPROTATION> Rotating group NH2 by    -124.7301833940397     
 GROUPROTATION> Rotating group AMIDE by     171.8283933176006     
 GROUPROTATION> Rotating group CH2CH31 by    -159.3746142710412     
 GROUPROTATION> Rotating group CH2CH32 by    -106.3298132445077     
 GROUPROTATION> Rotating group O2CH2CH3 by    -137.3501041240638     
Qu        389 E=      -60.0395990428 steps=  231 RMS= 0.66297E-04 Markov E=    -67.01880315     t=       54.4
 GROUPROTATION> Rotating group NH2 by     34.32254922853912     
 GROUPROTATION> Rotating group CH2CH31 by     101.7993931325051     
Qu        390 E=      -67.1212039393 steps=  207 RMS= 0.97146E-04 Markov E=    -67.01880315     t=       54.5
 GROUPROTATION> Rotating group COO by     161.9054763063084     
 GROUPROTATION> Rotating group AMIDE by    -38.36452123902276     
Qu        391 E=      -67.1212037755 steps=  232 RMS= 0.55792E-04 Markov E=    -67.12120394     t=       54.6
 GROUPROTATION> Rotating group COO by    -148.4879484008559     
 GROUPROTATION> Rotating group CH2CH31 by     159.4447832747294     
 GROUPROTATION> Rotating group 2CH2CH3 by     176.9956464554194     
 GROUPROTATION> Rotating group O2CH2CH3 by     30.36960243516419     
Qu        392 E=      -62.4739146504 steps=  234 RMS= 0.52479E-04 Markov E=    -67.12120378     t=       54.7
 GROUPROTATION> Rotating group COO by    -165.4395866132076     
 GROUPROTATION> Rotating group NH2 by     131.7124205419950     
 GROUPROTATION> Rotating group AMIDE by    -160.9407519700397     
 GROUPROTATION> Rotating group CH2CH31 by     76.36696494125790     
Qu        393 E=      -64.9480479531 steps=  228 RMS= 0.73220E-04 Markov E=    -67.12120378     t=       54.9
 GROUPROTATION> Rotating group CH2CH31 by     114.8521525167751     
 GROUPROTATION> Rotating group CH2CH32 by     130.0726835364733     
 GROUPROTATION> Rotating group 2CH2CH3 by    -22.82326004066368     
Qu        394 E=      -66.7417248881 steps=  226 RMS= 0.39975E-04 Markov E=    -67.12120378     t=       55.0
 GROUPROTATION> Rotating group NH2 by    -32.01755232180213     
 GROUPROTATION> Rotating group AMIDE by     178.1791365401348     
 GROUPROTATION> Rotating group CH2CH31 by    -8.003807963234788     
 GROUPROTATION> Rotating group O2CH2CH3 by     41.93495003827818     
Qu        395 E=      -65.0932315444 steps=  210 RMS= 0.94811E-04 Markov E=    -66.74172489     t=       55.1
 GROUPROTATION> Rotating group COO by     48.49363594830716     
 GROUPROTATION> Rotating group CH2CH32 by    -48.74194638777188     
Qu        396 E=      -65.0932315650 steps=  233 RMS= 0.64919E-04 Markov E=    -65.09323154     t=       55.2
 GROUPROTATION> Rotating group COO by     69.96935249434839     
 GROUPROTATION> Rotating group CH2CH32 by     52.50488085043995     
 GROUPROTATION> Rotating group O2CH2CH3 by     116.9130895763183     
Qu        397 E=      -63.6088824117 steps=  303 RMS= 0.52128E-04 Markov E=    -65.09323156     t=       55.4
 GROUPROTATION> Rotating group NH2 by     87.91839527376216     
Qu        398 E=      -63.8848397794 steps=  201 RMS= 0.93352E-04 Markov E=    -65.09323156     t=       55.5
 GROUPROTATION> Rotating group AMIDE by     137.2518301040630     
 GROUPROTATION> Rotating group CH2CH32 by    -28.98312025779639     
Qu        399 E=      -66.7417248883 steps=  228 RMS= 0.39978E-04 Markov E=    -65.09323156     t=       55.7
 GROUPROTATION> Rotating group COO by     168.9859661408100     
 GROUPROTATION> Rotating group NH2 by    -109.2160465544711     
 GROUPROTATION> Rotating group AMIDE by    -155.9752117074319     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.8064179889106     
 GROUPROTATION> Rotating group O2CH2CH3 by    -32.96537336172503     
Qu        400 E=      -63.5034212608 steps=  290 RMS= 0.83129E-04 Markov E=    -66.74172489     t=       55.8
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     94.38980037661716     
 GROUPROTATION> Rotating group AMIDE by    -151.8548930763833     
 GROUPROTATION> Rotating group CH2CH32 by     86.05489923084372     
Qu        401 E=      -61.2190371438 steps=  247 RMS= 0.45945E-04 Markov E=    -66.74172489     t=       56.0
 GROUPROTATION> Rotating group COO by    -110.4169285724757     
 GROUPROTATION> Rotating group NH2 by     118.9587293242305     
 GROUPROTATION> Rotating group CH2CH31 by     81.50811773537849     
 GROUPROTATION> Rotating group 2CH2CH3 by    -25.69106952095623     
Qu        402 E=      -63.6769186326 steps=  249 RMS= 0.56454E-04 Markov E=    -66.74172489     t=       56.1
 GROUPROTATION> Rotating group COO by     89.67854508407791     
 GROUPROTATION> Rotating group AMIDE by     12.16082764202296     
 GROUPROTATION> Rotating group CH2CH31 by    -142.0485554889102     
 GROUPROTATION> Rotating group CH2CH32 by     105.0215730251199     
Qu        403 E=      -66.3446716080 steps=  241 RMS= 0.51390E-04 Markov E=    -66.74172489     t=       56.3
 GROUPROTATION> Rotating group NH2 by     123.6667765442018     
 GROUPROTATION> Rotating group AMIDE by    -22.17659652722621     
 GROUPROTATION> Rotating group 2CH2CH3 by    -138.6791355073406     
Qu        404 E=      -61.4787355514 steps=  252 RMS= 0.73444E-04 Markov E=    -66.34467161     t=       56.4
 GROUPROTATION> Rotating group COO by     69.96113864116280     
 GROUPROTATION> Rotating group NH2 by     23.93545522753656     
 GROUPROTATION> Rotating group CH2CH31 by     110.7435212981666     
 GROUPROTATION> Rotating group O2CH2CH3 by     57.33508287637808     
Qu        405 E=      -63.4950863710 steps=  309 RMS= 0.99133E-04 Markov E=    -66.34467161     t=       56.6
 GROUPROTATION> Rotating group CH2CH31 by    -104.8996969289931     
 GROUPROTATION> Rotating group CH2CH32 by     51.66833948695746     
 GROUPROTATION> Rotating group 2CH2CH3 by     103.9489918698533     
 GROUPROTATION> Rotating group O2CH2CH3 by     126.1966839685294     
Qu        406 E=      -65.2549827272 steps=  327 RMS= 0.88737E-04 Markov E=    -66.34467161     t=       56.8
 GROUPROTATION> Rotating group AMIDE by    -39.17401531378564     
 GROUPROTATION> Rotating group CH2CH32 by     123.8946997203245     
Qu        407 E=      -63.8456970785 steps=  230 RMS= 0.84432E-04 Markov E=    -65.25498273     t=       56.9
 GROUPROTATION> Rotating group COO by     28.24944808532582     
 GROUPROTATION> Rotating group CH2CH31 by    -62.09460524603912     
 GROUPROTATION> Rotating group CH2CH32 by     150.4851411369324     
Qu        408 E=      -63.8888630980 steps=  250 RMS= 0.45297E-04 Markov E=    -65.25498273     t=       57.0
 GROUPROTATION> Rotating group COO by     28.37150277405108     
Qu        409 E=      -63.8888630793 steps=  215 RMS= 0.59123E-04 Markov E=    -63.88886310     t=       57.2
 GROUPROTATION> Rotating group COO by    -97.69204383553172     
 GROUPROTATION> Rotating group NH2 by     14.00545034774348     
Qu        410 E=      -63.8888632980 steps=  232 RMS= 0.70143E-04 Markov E=    -63.88886308     t=       57.3
 GROUPROTATION> Rotating group COO by    -78.87739898906318     
 GROUPROTATION> Rotating group NH2 by     84.92426151351228     
 GROUPROTATION> Rotating group CH2CH32 by     110.0412721652086     
 GROUPROTATION> Rotating group O2CH2CH3 by     109.5695035275564     
Qu        411 E=      -63.9245539350 steps=  288 RMS= 0.62642E-04 Markov E=    -63.88886330     t=       57.5
 GROUPROTATION> Rotating group CH2CH31 by     152.4799660676082     
Qu        412 E=      -64.8018963655 steps=  209 RMS= 0.74803E-04 Markov E=    -63.92455394     t=       57.6
 GROUPROTATION> Rotating group NH2 by     71.25413506244624     
 GROUPROTATION> Rotating group AMIDE by    -113.6733422377630     
 GROUPROTATION> Rotating group O2CH2CH3 by    -179.9511691453121     
Qu        413 E=      -64.9372024844 steps=  248 RMS= 0.98994E-04 Markov E=    -64.80189637     t=       57.7
 GROUPROTATION> Rotating group O2CH2CH3 by     31.57790132414580     
Qu        414 E=      -64.9372024852 steps=  237 RMS= 0.56325E-04 Markov E=    -64.93720248     t=       57.8
 GROUPROTATION> Rotating group COO by    -115.8347703182082     
Qu        415 E=      -64.9372018561 steps=  213 RMS= 0.35676E-04 Markov E=    -64.93720249     t=       58.0
 GROUPROTATION> Rotating group NH2 by     131.4579507491908     
 GROUPROTATION> Rotating group CH2CH32 by     120.8788626758694     
 GROUPROTATION> Rotating group O2CH2CH3 by    -9.713835866448539     
Qu        416 E=      -64.5445611936 steps=  213 RMS= 0.78451E-04 Markov E=    -64.93720186     t=       58.1
 GROUPROTATION> Rotating group COO by     153.3415345522313     
 GROUPROTATION> Rotating group NH2 by     176.4796973599851     
 GROUPROTATION> Rotating group AMIDE by     76.93113737396736     
 GROUPROTATION> Rotating group CH2CH31 by    -175.5744436170381     
Qu        417 E=      -61.5866570012 steps=  278 RMS= 0.83953E-04 Markov E=    -64.93720186     t=       58.2
 GROUPROTATION> Rotating group AMIDE by    -68.48635063708099     
 GROUPROTATION> Rotating group CH2CH31 by     108.5077197654286     
Qu        418 E=      -61.5049075999 steps=  251 RMS= 0.22227E-04 Markov E=    -64.93720186     t=       58.4
 GROUPROTATION> Rotating group NH2 by    -163.5686028040353     
 GROUPROTATION> Rotating group 2CH2CH3 by     130.7359071405451     
 GROUPROTATION> Rotating group O2CH2CH3 by    -62.23414037461005     
Qu        419 E=      -58.8882901003 steps=  253 RMS= 0.56814E-04 Markov E=    -64.93720186     t=       58.5
 GROUPROTATION> Rotating group NH2 by     171.3611025611766     
 GROUPROTATION> Rotating group AMIDE by    -7.318312325243667     
 GROUPROTATION> Rotating group CH2CH31 by     129.7337239256430     
 GROUPROTATION> Rotating group 2CH2CH3 by     115.7601814226347     
 GROUPROTATION> Rotating group O2CH2CH3 by    -106.7969993180048     
Qu        420 E=      -61.6007549622 steps=  342 RMS= 0.93196E-04 Markov E=    -64.93720186     t=       58.7
 GROUPROTATION> Rotating group COO by     74.80538506048795     
 GROUPROTATION> Rotating group NH2 by     109.8847950205972     
 GROUPROTATION> Rotating group CH2CH32 by    -162.1812578997047     
Qu        421 E=      -64.5721510647 steps=  230 RMS= 0.51681E-04 Markov E=    -64.93720186     t=       58.9
 GROUPROTATION> Rotating group NH2 by    -81.64015756476019     
 GROUPROTATION> Rotating group CH2CH31 by     86.15051740597578     
Qu        422 E=      -60.4342370323 steps=  215 RMS= 0.87728E-04 Markov E=    -64.93720186     t=       59.0
 GROUPROTATION> Rotating group COO by    -81.94366432830346     
 GROUPROTATION> Rotating group NH2 by     72.18350886690779     
 GROUPROTATION> Rotating group CH2CH31 by     117.1009623203748     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.6014343675102     
Qu        423 E=      -62.9120833187 steps=  300 RMS= 0.96056E-04 Markov E=    -64.93720186     t=       59.1
 GROUPROTATION> Rotating group NH2 by    -119.2138010712912     
 GROUPROTATION> Rotating group 2CH2CH3 by    -1.565735281264375     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.7608573462061     
Qu        424 E=      -61.8478007366 steps=  213 RMS= 0.65447E-04 Markov E=    -64.93720186     t=       59.3
 GROUPROTATION> Rotating group NH2 by     101.6643958860949     
 GROUPROTATION> Rotating group AMIDE by     55.74119447746192     
 GROUPROTATION> Rotating group CH2CH32 by     20.09895674505471     
 GROUPROTATION> Rotating group 2CH2CH3 by    -4.251929523405917     
Qu        425 E=      -65.0397016050 steps=  242 RMS= 0.35060E-04 Markov E=    -64.93720186     t=       59.4
 GROUPROTATION> Rotating group COO by     9.146124022905830     
 GROUPROTATION> Rotating group NH2 by    -103.8217235931848     
 GROUPROTATION> Rotating group CH2CH31 by     130.7430184007358     
 GROUPROTATION> Rotating group O2CH2CH3 by    -148.6943046811934     
Qu        426 E=      -58.4904912495 steps=  229 RMS= 0.71655E-04 Markov E=    -65.03970160     t=       59.5
 GROUPROTATION> Rotating group COO by    -171.7532689482323     
 GROUPROTATION> Rotating group CH2CH32 by     41.53915916364478     
Qu        427 E=      -65.0397019988 steps=  225 RMS= 0.51443E-04 Markov E=    -65.03970160     t=       59.6
 GROUPROTATION> Rotating group COO by     168.2967433307921     
Qu        428 E=      -65.0397015547 steps=  185 RMS= 0.88112E-04 Markov E=    -65.03970200     t=       59.7
 GROUPROTATION> Rotating group NH2 by     6.458805874291440     
 GROUPROTATION> Rotating group AMIDE by    -76.98253945386271     
Qu        429 E=      -65.0397016023 steps=  257 RMS= 0.88117E-04 Markov E=    -65.03970155     t=       59.9
 GROUPROTATION> Rotating group NH2 by     21.04411685205045     
 GROUPROTATION> Rotating group CH2CH31 by    -176.7752592068577     
Qu        430 E=      -61.5866565545 steps=  255 RMS= 0.63653E-04 Markov E=    -65.03970160     t=       60.0
 GROUPROTATION> Rotating group NH2 by    -78.40927350399977     
 GROUPROTATION> Rotating group AMIDE by     83.04707742297805     
 GROUPROTATION> Rotating group 2CH2CH3 by    -3.130579674024263     
Qu        431 E=      -67.3979665071 steps=  275 RMS= 0.90473E-04 Markov E=    -65.03970160     t=       60.2
 GROUPROTATION> Rotating group CH2CH31 by    -115.8770675295388     
 GROUPROTATION> Rotating group CH2CH32 by     31.65564421750648     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.4342097361581     
Qu        432 E=      -62.8242394813 steps=  249 RMS= 0.87001E-04 Markov E=    -67.39796651     t=       60.3
 GROUPROTATION> Rotating group COO by    0.3672435134055263     
 GROUPROTATION> Rotating group AMIDE by     85.93082096025641     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.5571688733270     
Qu        433 E=      -62.4798802132 steps=  272 RMS= 0.75020E-04 Markov E=    -67.39796651     t=       60.5
 GROUPROTATION> Rotating group NH2 by     86.74283982176581     
 GROUPROTATION> Rotating group CH2CH31 by     151.0170138079185     
Qu        434 E=      -63.3975209579 steps=  233 RMS= 0.77105E-04 Markov E=    -67.39796651     t=       60.6
 GROUPROTATION> Rotating group NH2 by     62.53302199807264     
 GROUPROTATION> Rotating group AMIDE by    -70.35780641036295     
Qu        435 E=      -67.3979665072 steps=  257 RMS= 0.63570E-04 Markov E=    -67.39796651     t=       60.8
 GROUPROTATION> Rotating group CH2CH32 by    -77.63098855755966     
 GROUPROTATION> Rotating group O2CH2CH3 by    -31.42080256584075     
Qu        436 E=      -66.8360685761 steps=  250 RMS= 0.77719E-04 Markov E=    -67.39796651     t=       60.9
 GROUPROTATION> Rotating group COO by     58.67499177133742     
 GROUPROTATION> Rotating group NH2 by    -143.2812141305614     
 GROUPROTATION> Rotating group AMIDE by    -121.2282308901226     
Qu        437 E=      -63.4042059232 steps=  225 RMS= 0.58702E-04 Markov E=    -66.83606858     t=       61.0
 GROUPROTATION> Rotating group COO by     78.35882656569780     
 GROUPROTATION> Rotating group NH2 by    -48.22894413747714     
 GROUPROTATION> Rotating group CH2CH31 by     154.0998819162109     
 GROUPROTATION> Rotating group CH2CH32 by     38.36740303864880     
 GROUPROTATION> Rotating group 2CH2CH3 by     6.044808258693961     
Qu        438 E=      -65.8042002034 steps=  254 RMS= 0.28766E-04 Markov E=    -66.83606858     t=       61.2
 GROUPROTATION> Rotating group COO by     88.71396295718759     
 GROUPROTATION> Rotating group AMIDE by    -20.74753861951837     
Qu        439 E=      -65.8042002035 steps=  240 RMS= 0.33459E-04 Markov E=    -65.80420020     t=       61.3
 GROUPROTATION> Rotating group COO by     73.23286042362032     
 GROUPROTATION> Rotating group NH2 by    -110.8596013893611     
 GROUPROTATION> Rotating group CH2CH31 by     58.74299753383691     
 GROUPROTATION> Rotating group CH2CH32 by    -77.94162588847391     
Qu        440 E=      -64.6814479147 steps=  262 RMS= 0.88950E-04 Markov E=    -65.80420020     t=       61.4
 GROUPROTATION> Rotating group COO by     25.68339257601812     
 GROUPROTATION> Rotating group NH2 by    -135.3189128482354     
 GROUPROTATION> Rotating group CH2CH31 by    -106.9020965357708     
 GROUPROTATION> Rotating group CH2CH32 by    -72.39701129238433     
 GROUPROTATION> Rotating group O2CH2CH3 by     145.4950692443864     
Qu        441 E=      -63.8050053258 steps=  240 RMS= 0.84784E-04 Markov E=    -65.80420020     t=       61.6
 GROUPROTATION> Rotating group COO by     48.49594892497531     
 GROUPROTATION> Rotating group CH2CH31 by     144.4479308495316     
 GROUPROTATION> Rotating group O2CH2CH3 by     21.29453839280387     
Qu        442 E=      -64.1646390433 steps=  231 RMS= 0.68090E-04 Markov E=    -65.80420020     t=       61.7
 GROUPROTATION> Rotating group COO by    -162.6153200041226     
 GROUPROTATION> Rotating group NH2 by     100.0771604835289     
 GROUPROTATION> Rotating group CH2CH31 by    -6.815447659083125     
 GROUPROTATION> Rotating group CH2CH32 by    -4.558571724689576     
Qu        443 E=      -65.4411440367 steps=  210 RMS= 0.85479E-04 Markov E=    -65.80420020     t=       61.8
 GROUPROTATION> Rotating group COO by    -100.9287529502239     
 GROUPROTATION> Rotating group NH2 by    -90.73802771501168     
 GROUPROTATION> Rotating group CH2CH32 by    -142.3080092921139     
 GROUPROTATION> Rotating group O2CH2CH3 by     84.52965779375528     
Qu        444 E=      -64.6814488382 steps=  319 RMS= 0.79749E-04 Markov E=    -65.80420020     t=       62.0
 GROUPROTATION> Rotating group AMIDE by     138.6868057276017     
 GROUPROTATION> Rotating group 2CH2CH3 by     172.5677035359442     
Qu        445 E=      -59.9170494130 steps=  269 RMS= 0.77450E-04 Markov E=    -64.68144884     t=       62.2
 GROUPROTATION> Rotating group COO by    -51.34921510674388     
 GROUPROTATION> Rotating group CH2CH32 by    -116.1191162957295     
Qu        446 E=      -62.7461284611 steps=  249 RMS= 0.91520E-04 Markov E=    -64.68144884     t=       62.3
 GROUPROTATION> Rotating group COO by    -16.08723920311467     
 GROUPROTATION> Rotating group NH2 by    -168.6080180650669     
 GROUPROTATION> Rotating group CH2CH31 by    -137.5116666507343     
 GROUPROTATION> Rotating group CH2CH32 by    -69.04551095770212     
Qu        447 E=      -66.7964192780 steps=  234 RMS= 0.81311E-04 Markov E=    -64.68144884     t=       62.4
 GROUPROTATION> Rotating group COO by     135.5250357265583     
 GROUPROTATION> Rotating group 2CH2CH3 by    -154.7997787028672     
Qu        448 E=      -65.1249162617 steps=  255 RMS= 0.30424E-04 Markov E=    -66.79641928     t=       62.6
 GROUPROTATION> Rotating group NH2 by     121.0202839454408     
 GROUPROTATION> Rotating group CH2CH32 by     118.3828887870116     
 GROUPROTATION> Rotating group 2CH2CH3 by    -150.2211682206319     
Qu        449 E=      -64.8967909078 steps=  301 RMS= 0.59374E-04 Markov E=    -66.79641928     t=       62.7
 GROUPROTATION> Rotating group COO by     49.73321750981463     
 GROUPROTATION> Rotating group NH2 by     37.16275591620672     
 GROUPROTATION> Rotating group CH2CH31 by     45.95156656895767     
Qu        450 E=      -66.4570583379 steps=  303 RMS= 0.65832E-04 Markov E=    -64.89679091     t=       62.9
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     102.0916724074210     
 GROUPROTATION> Rotating group AMIDE by    -105.8769554258875     
 GROUPROTATION> Rotating group CH2CH31 by    -61.83762553022273     
 GROUPROTATION> Rotating group CH2CH32 by    -23.38843904355326     
Qu        451 E=      -67.5682017810 steps=  268 RMS= 0.23277E-04 Markov E=    -66.45705834     t=       63.1
 GROUPROTATION> Rotating group O2CH2CH3 by     117.2146787574816     
Qu        452 E=      -65.8033267369 steps=  233 RMS= 0.98969E-04 Markov E=    -67.56820178     t=       63.2
 GROUPROTATION> Rotating group NH2 by    -25.04290347091219     
Qu        453 E=      -67.5682016530 steps=  200 RMS= 0.55515E-04 Markov E=    -67.56820178     t=       63.3
 GROUPROTATION> Rotating group COO by     129.4041981152161     
 GROUPROTATION> Rotating group AMIDE by    -1.872404399721443     
 GROUPROTATION> Rotating group CH2CH32 by    -102.1605779926930     
Qu        454 E=      -66.9138843585 steps=  221 RMS= 0.42902E-04 Markov E=    -67.56820165     t=       63.4
 GROUPROTATION> Rotating group NH2 by     40.43088035901752     
 GROUPROTATION> Rotating group AMIDE by     108.6970955554177     
 GROUPROTATION> Rotating group CH2CH31 by     22.26177349310248     
 GROUPROTATION> Rotating group 2CH2CH3 by     152.2674439180920     
Qu        455 E=      -65.8664060607 steps=  316 RMS= 0.71159E-04 Markov E=    -66.91388436     t=       63.6
 GROUPROTATION> Rotating group COO by    -97.30156940279558     
 GROUPROTATION> Rotating group NH2 by    -9.737758238960019     
 GROUPROTATION> Rotating group AMIDE by     136.5419355508408     
Qu        456 E=      -64.5501264289 steps=  270 RMS= 0.58601E-04 Markov E=    -66.91388436     t=       63.8
 GROUPROTATION> Rotating group CH2CH32 by     117.0543059684826     
 GROUPROTATION> Rotating group 2CH2CH3 by     52.44624757297362     
 GROUPROTATION> Rotating group O2CH2CH3 by    -178.2634754993154     
Qu        457 E=      -65.1766714828 steps=  253 RMS= 0.46250E-04 Markov E=    -66.91388436     t=       63.9
 GROUPROTATION> Rotating group NH2 by   -0.8802383670025460     
 GROUPROTATION> Rotating group CH2CH32 by     85.80415245459200     
 GROUPROTATION> Rotating group 2CH2CH3 by     77.15044619466236     
 GROUPROTATION> Rotating group O2CH2CH3 by     154.5148226278046     
Qu        458 E=      -65.8033264321 steps=  314 RMS= 0.74941E-04 Markov E=    -66.91388436     t=       64.1
 GROUPROTATION> Rotating group NH2 by     175.6414523461564     
 GROUPROTATION> Rotating group CH2CH31 by    -87.96475675140275     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.23422188088809     
 GROUPROTATION> Rotating group O2CH2CH3 by    -24.67852044470457     
Qu        459 E=      -67.7948991707 steps=  220 RMS= 0.42039E-04 Markov E=    -65.80332643     t=       64.2
 GROUPROTATION> Rotating group COO by     20.67201099369485     
 GROUPROTATION> Rotating group AMIDE by     135.7121457542315     
 GROUPROTATION> Rotating group CH2CH32 by    -33.32654164441119     
Qu        460 E=      -66.1531487397 steps=  238 RMS= 0.65464E-04 Markov E=    -67.79489917     t=       64.4
 GROUPROTATION> Rotating group COO by     77.68981343826724     
 GROUPROTATION> Rotating group NH2 by    -23.77098716189436     
 GROUPROTATION> Rotating group CH2CH31 by     176.9223035579790     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.89317619588543     
 GROUPROTATION> Rotating group O2CH2CH3 by     145.9869585331361     
Qu        461 E=      -63.6023662913 steps=  293 RMS= 0.86124E-04 Markov E=    -66.15314874     t=       64.5
 GROUPROTATION> Rotating group NH2 by     152.4954785725517     
 GROUPROTATION> Rotating group AMIDE by    -21.43001265216542     
Qu        462 E=      -64.9480474561 steps=  218 RMS= 0.89172E-04 Markov E=    -66.15314874     t=       64.6
 GROUPROTATION> Rotating group COO by    -53.31670055810241     
 GROUPROTATION> Rotating group NH2 by    -88.85644769543707     
 GROUPROTATION> Rotating group CH2CH31 by    -59.88545042719009     
Qu        463 E=      -66.0634192562 steps=  242 RMS= 0.61128E-04 Markov E=    -66.15314874     t=       64.8
 GROUPROTATION> Rotating group NH2 by     32.42187633752759     
 GROUPROTATION> Rotating group CH2CH31 by     39.09199861018325     
 GROUPROTATION> Rotating group CH2CH32 by    -45.24064768392662     
Qu        464 E=      -66.0634192565 steps=  222 RMS= 0.46362E-04 Markov E=    -66.06341926     t=       64.9
 GROUPROTATION> Rotating group COO by    -128.1131304236179     
 GROUPROTATION> Rotating group CH2CH31 by    -4.607733301594013     
 GROUPROTATION> Rotating group O2CH2CH3 by    -24.45261356341583     
Qu        465 E=      -66.0634196108 steps=  225 RMS= 0.87071E-04 Markov E=    -66.06341926     t=       65.0
 GROUPROTATION> Rotating group COO by    -102.7385916816177     
 GROUPROTATION> Rotating group NH2 by    -66.52615908035905     
 GROUPROTATION> Rotating group AMIDE by    -46.37732210332922     
 GROUPROTATION> Rotating group CH2CH31 by     157.6607664688221     
 GROUPROTATION> Rotating group 2CH2CH3 by     158.9480749390881     
Qu        466 E=      -61.4754501888 steps=  338 RMS= 0.57328E-04 Markov E=    -66.06341961     t=       65.2
 GROUPROTATION> Rotating group COO by    -170.3568570786178     
 GROUPROTATION> Rotating group NH2 by     92.17083258489990     
 GROUPROTATION> Rotating group AMIDE by    -92.41524811012005     
 GROUPROTATION> Rotating group CH2CH32 by    -87.76170583867507     
Qu        467 E=      -63.0002976150 steps=  240 RMS= 0.71582E-04 Markov E=    -66.06341961     t=       65.4
 GROUPROTATION> Rotating group NH2 by     134.7705243480802     
 GROUPROTATION> Rotating group AMIDE by     144.0239382584146     
Qu        468 E=      -64.0051121011 steps=  213 RMS= 0.31059E-04 Markov E=    -63.00029761     t=       65.5
 GROUPROTATION> Rotating group NH2 by    -35.48305722752444     
 GROUPROTATION> Rotating group CH2CH31 by     149.1378122821158     
 GROUPROTATION> Rotating group CH2CH32 by     160.6392622054136     
Qu        469 E=      -63.6630729855 steps=  222 RMS= 0.84118E-04 Markov E=    -64.00511210     t=       65.6
 GROUPROTATION> Rotating group NH2 by    -15.66159241931908     
 GROUPROTATION> Rotating group AMIDE by    -22.29902143437927     
 GROUPROTATION> Rotating group CH2CH31 by    -111.6909392510788     
 GROUPROTATION> Rotating group CH2CH32 by    -176.1729360952238     
 GROUPROTATION> Rotating group O2CH2CH3 by    -8.237289607414056     
Qu        470 E=      -64.0051121020 steps=  224 RMS= 0.81552E-04 Markov E=    -63.66307299     t=       65.7
 GROUPROTATION> Rotating group NH2 by     171.2265351936564     
 GROUPROTATION> Rotating group CH2CH32 by     96.92454063908150     
Qu        471 E=      -68.3789787655 steps=  211 RMS= 0.56767E-04 Markov E=    -64.00511210     t=       65.8
 GROUPROTATION> Rotating group COO by    -115.8766128720183     
 GROUPROTATION> Rotating group CH2CH31 by    -88.44711549640961     
 GROUPROTATION> Rotating group CH2CH32 by    -133.2259915133428     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.2732672683427     
Qu        472 E=      -67.3979669964 steps=  305 RMS= 0.95686E-04 Markov E=    -68.37897877     t=       66.0
 GROUPROTATION> Rotating group COO by     71.00753968864373     
 GROUPROTATION> Rotating group NH2 by    -42.50615140542896     
 GROUPROTATION> Rotating group CH2CH31 by    -94.00069960259790     
 GROUPROTATION> Rotating group 2CH2CH3 by     118.2902137410209     
Qu        473 E=      -66.4827165106 steps=  261 RMS= 0.99904E-04 Markov E=    -68.37897877     t=       66.2
 GROUPROTATION> Rotating group COO by     2.920131250085065     
 GROUPROTATION> Rotating group CH2CH31 by    -43.23383003472603     
Qu        474 E=      -68.3789789402 steps=  235 RMS= 0.50409E-04 Markov E=    -68.37897877     t=       66.3
 GROUPROTATION> Rotating group NH2 by    -62.61014244176356     
 GROUPROTATION> Rotating group CH2CH31 by    -170.0198693426781     
Qu        475 E=      -67.5412845540 steps=  300 RMS= 0.44573E-04 Markov E=    -68.37897894     t=       66.5
 GROUPROTATION> Rotating group CH2CH31 by    -72.02077799079558     
 GROUPROTATION> Rotating group CH2CH32 by     10.17247403763232     
 GROUPROTATION> Rotating group 2CH2CH3 by     160.3150028411411     
Qu        476 E=      -64.8377574388 steps=  302 RMS= 0.81708E-04 Markov E=    -67.54128455     t=       66.7
 GROUPROTATION> Rotating group COO by    -146.1707645188493     
 GROUPROTATION> Rotating group CH2CH31 by    -86.89637082162477     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.2488524368920     
Qu        477 E=      -64.8377580814 steps=  341 RMS= 0.76958E-04 Markov E=    -67.54128455     t=       66.9
 GROUPROTATION> Rotating group COO by    -7.315620449513487     
 GROUPROTATION> Rotating group CH2CH32 by    -40.43824751555351     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.7371519733822     
Qu        478 E=      -64.9426963761 steps=  238 RMS= 0.93226E-04 Markov E=    -67.54128455     t=       67.0
 GROUPROTATION> Rotating group COO by    -33.33058851135198     
 GROUPROTATION> Rotating group NH2 by     151.7400519418841     
 GROUPROTATION> Rotating group AMIDE by     115.8940392972676     
 GROUPROTATION> Rotating group CH2CH31 by    -162.5093403683435     
 GROUPROTATION> Rotating group CH2CH32 by    -19.04061017097930     
 GROUPROTATION> Rotating group O2CH2CH3 by    -89.27679355473845     
Qu        479 E=      -61.8420051554 steps=  280 RMS= 0.60201E-04 Markov E=    -67.54128455     t=       67.1
 GROUPROTATION> Rotating group COO by    -45.06818636748101     
 GROUPROTATION> Rotating group NH2 by     121.3524673553878     
 GROUPROTATION> Rotating group AMIDE by     9.961183919133152     
Qu        480 E=      -67.1212038357 steps=  227 RMS= 0.51104E-04 Markov E=    -67.54128455     t=       67.3
 GROUPROTATION> Rotating group COO by     174.4951605664520     
 GROUPROTATION> Rotating group NH2 by    -1.902464924219833     
 GROUPROTATION> Rotating group AMIDE by     39.31599723344759     
 GROUPROTATION> Rotating group CH2CH32 by     37.92559950278655     
 GROUPROTATION> Rotating group O2CH2CH3 by    -119.8445507650545     
Qu        481 E=      -64.2604129946 steps=  273 RMS= 0.78434E-04 Markov E=    -67.12120384     t=       67.4
 GROUPROTATION> Rotating group COO by     100.6125250453964     
 GROUPROTATION> Rotating group NH2 by     4.479594733969678     
 GROUPROTATION> Rotating group CH2CH31 by    -31.52552150922074     
 GROUPROTATION> Rotating group CH2CH32 by    -39.34774587813405     
Qu        482 E=      -67.1212040984 steps=  237 RMS= 0.84879E-04 Markov E=    -67.12120384     t=       67.6
 GROUPROTATION> Rotating group COO by    -174.4244964724925     
 GROUPROTATION> Rotating group CH2CH32 by    -145.8671715918124     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.49795889451179     
Qu        483 E=      -66.7964189072 steps=  321 RMS= 0.66790E-04 Markov E=    -67.12120410     t=       67.7
 GROUPROTATION> Rotating group COO by    -165.2181118186248     
 GROUPROTATION> Rotating group NH2 by    -103.6223942524047     
 GROUPROTATION> Rotating group AMIDE by    -90.31157949617237     
 GROUPROTATION> Rotating group CH2CH31 by    -62.35162762322615     
Qu        484 E=      -67.5682011506 steps=  243 RMS= 0.89529E-04 Markov E=    -67.12120410     t=       67.9
 GROUPROTATION> Rotating group COO by    -65.05311881790035     
 GROUPROTATION> Rotating group NH2 by     96.78372513167861     
 GROUPROTATION> Rotating group CH2CH32 by    -150.3300801888241     
 GROUPROTATION> Rotating group 2CH2CH3 by     144.3313011037465     
Qu        485 E=      -65.6846336695 steps=  255 RMS= 0.71341E-04 Markov E=    -67.56820115     t=       68.0
 GROUPROTATION> Rotating group NH2 by    -45.35237611118826     
 GROUPROTATION> Rotating group AMIDE by    -55.31632670967557     
 GROUPROTATION> Rotating group CH2CH31 by     114.8280033532997     
 GROUPROTATION> Rotating group O2CH2CH3 by     147.9162761671374     
Qu        486 E=      -66.4827165117 steps=  300 RMS= 0.72513E-04 Markov E=    -67.56820115     t=       68.2
 GROUPROTATION> Rotating group COO by     34.95839137351160     
 GROUPROTATION> Rotating group NH2 by     128.6378741196783     
 GROUPROTATION> Rotating group AMIDE by     67.10634838910946     
 GROUPROTATION> Rotating group CH2CH31 by    -134.2248269854761     
Qu        487 E=      -65.2549827282 steps=  236 RMS= 0.62733E-04 Markov E=    -66.48271651     t=       68.3
 GROUPROTATION> Rotating group NH2 by     78.24947289398173     
 GROUPROTATION> Rotating group AMIDE by    -6.735184049725557     
 GROUPROTATION> Rotating group CH2CH32 by    -50.53056127124254     
Qu        488 E=      -64.6670860274 steps=  235 RMS= 0.24375E-04 Markov E=    -65.25498273     t=       68.5
 GROUPROTATION> Rotating group COO by    -87.24114733461035     
Qu        489 E=      -64.6670859621 steps=  233 RMS= 0.67701E-04 Markov E=    -64.66708603     t=       68.6
 GROUPROTATION> Rotating group COO by    -121.4508596824895     
 GROUPROTATION> Rotating group NH2 by    -25.12497412917389     
 GROUPROTATION> Rotating group AMIDE by    -147.4190935384036     
Qu        490 E=      -62.4577738987 steps=  222 RMS= 0.83923E-04 Markov E=    -64.66708596     t=       68.7
 GROUPROTATION> Rotating group COO by    -169.5732049527352     
 GROUPROTATION> Rotating group AMIDE by     4.267134656182900     
 GROUPROTATION> Rotating group CH2CH31 by    -71.87290320816845     
 GROUPROTATION> Rotating group O2CH2CH3 by    -75.15599973437998     
Qu        491 E=      -64.9480474566 steps=  257 RMS= 0.52853E-04 Markov E=    -62.45777390     t=       68.9
 GROUPROTATION> Rotating group NH2 by    -51.69928249675647     
 GROUPROTATION> Rotating group O2CH2CH3 by    -151.9794391380258     
Qu        492 E=      -61.0781945961 steps=  256 RMS= 0.56639E-04 Markov E=    -64.94804746     t=       69.0
 GROUPROTATION> Rotating group NH2 by     44.44985916022451     
Qu        493 E=      -64.9480474278 steps=  211 RMS= 0.35294E-04 Markov E=    -64.94804746     t=       69.1
 GROUPROTATION> Rotating group NH2 by     167.6753381447183     
 GROUPROTATION> Rotating group AMIDE by    -12.36643882965185     
 GROUPROTATION> Rotating group CH2CH31 by    -133.6238049902342     
Qu        494 E=      -65.1370375661 steps=  222 RMS= 0.61311E-04 Markov E=    -64.94804743     t=       69.2
 GROUPROTATION> Rotating group COO by     51.16552908536570     
 GROUPROTATION> Rotating group AMIDE by    -100.4611523857642     
Qu        495 E=      -67.5412845120 steps=  243 RMS= 0.45777E-04 Markov E=    -65.13703757     t=       69.4
 GROUPROTATION> Rotating group AMIDE by     65.01300737469039     
 GROUPROTATION> Rotating group CH2CH31 by    -51.05559080858016     
Qu        496 E=      -67.5412845268 steps=  263 RMS= 0.60339E-04 Markov E=    -67.54128451     t=       69.5
 GROUPROTATION> Rotating group COO by    -27.12308735776725     
 GROUPROTATION> Rotating group CH2CH32 by    -99.79547059713499     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.3694799056988     
 GROUPROTATION> Rotating group O2CH2CH3 by     137.9070911107792     
Qu        497 E=      -67.5412845304 steps=  366 RMS= 0.94159E-04 Markov E=    -67.54128453     t=       69.7
 GROUPROTATION> Rotating group COO by    -154.8872000244268     
 GROUPROTATION> Rotating group NH2 by     19.70454970683636     
 GROUPROTATION> Rotating group CH2CH31 by     101.8123000978762     
Qu        498 E=      -68.3789791029 steps=  215 RMS= 0.80266E-04 Markov E=    -67.54128453     t=       69.9
 GROUPROTATION> Rotating group COO by    -27.75242508118668     
 GROUPROTATION> Rotating group NH2 by     68.17909144587829     
 GROUPROTATION> Rotating group AMIDE by     104.5934754777638     
 GROUPROTATION> Rotating group CH2CH32 by     151.0369597568621     
Qu        499 E=      -66.7417251641 steps=  279 RMS= 0.94819E-04 Markov E=    -68.37897910     t=       70.0
 GROUPROTATION> Rotating group COO by    -126.0781484722309     
 GROUPROTATION> Rotating group NH2 by    -125.3986441260544     
 GROUPROTATION> Rotating group AMIDE by    -96.34194828520961     
Qu        500 E=      -64.9480474551 steps=  244 RMS= 0.97161E-04 Markov E=    -68.37897910     t=       70.1
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    -30.89108115196816     
 GROUPROTATION> Rotating group CH2CH31 by     20.67569424019728     
 GROUPROTATION> Rotating group O2CH2CH3 by     49.83286192173775     
Qu        501 E=      -68.3789792764 steps=  248 RMS= 0.26623E-04 Markov E=    -68.37897910     t=       70.3
Qu        502 E=      -68.3789792764 steps=    0 RMS= 0.26623E-04 Markov E=    -68.37897928     t=       70.3
 GROUPROTATION> Rotating group NH2 by    -67.05433882724378     
 GROUPROTATION> Rotating group CH2CH32 by     159.0120139357670     
Qu        503 E=      -66.0781743483 steps=  248 RMS= 0.59402E-04 Markov E=    -68.37897928     t=       70.5
 GROUPROTATION> Rotating group COO by     130.3358190979767     
 GROUPROTATION> Rotating group NH2 by     118.3340634573957     
 GROUPROTATION> Rotating group CH2CH31 by    -122.5637704807570     
 GROUPROTATION> Rotating group CH2CH32 by     49.68971040140956     
 GROUPROTATION> Rotating group 2CH2CH3 by     153.3567277909366     
Qu        504 E=      -63.6749832854 steps=  268 RMS= 0.52000E-04 Markov E=    -68.37897928     t=       70.6
 GROUPROTATION> Rotating group NH2 by     10.99244037547519     
 GROUPROTATION> Rotating group AMIDE by     160.9173156658858     
 GROUPROTATION> Rotating group O2CH2CH3 by    -80.76885963259905     
Qu        505 E=      -66.0634196838 steps=  292 RMS= 0.65722E-04 Markov E=    -68.37897928     t=       70.8
 GROUPROTATION> Rotating group COO by     165.6618300625211     
 GROUPROTATION> Rotating group NH2 by    -136.9165330710273     
Qu        506 E=      -67.1538357531 steps=  222 RMS= 0.69011E-04 Markov E=    -68.37897928     t=       70.9
 GROUPROTATION> Rotating group COO by    -177.8741085026165     
Qu        507 E=      -67.1538360095 steps=  138 RMS= 0.79196E-04 Markov E=    -67.15383575     t=       71.0
 GROUPROTATION> Rotating group NH2 by     149.9564572971478     
 GROUPROTATION> Rotating group CH2CH31 by    -12.07188563136699     
 GROUPROTATION> Rotating group 2CH2CH3 by    -6.324991262593631     
Qu        508 E=      -68.3789792759 steps=  217 RMS= 0.65891E-04 Markov E=    -67.15383601     t=       71.1
 GROUPROTATION> Rotating group COO by     31.61680186589501     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.57966637799298     
Qu        509 E=      -68.3789792749 steps=  235 RMS= 0.71582E-04 Markov E=    -68.37897928     t=       71.2
 GROUPROTATION> Rotating group COO by    -29.80442154709158     
 GROUPROTATION> Rotating group NH2 by     127.8252553804620     
 GROUPROTATION> Rotating group AMIDE by     145.1032171291905     
 GROUPROTATION> Rotating group CH2CH32 by     148.4667311861469     
 GROUPROTATION> Rotating group 2CH2CH3 by     50.27274536019709     
Qu        510 E=      -65.0932319127 steps=  276 RMS= 0.42268E-04 Markov E=    -68.37897927     t=       71.4
 GROUPROTATION> Rotating group NH2 by    -82.31865629148159     
 GROUPROTATION> Rotating group O2CH2CH3 by     101.5202069541941     
Qu        511 E=      -65.8365433041 steps=  254 RMS= 0.43190E-04 Markov E=    -68.37897927     t=       71.5
 GROUPROTATION> Rotating group COO by     83.62999623321303     
 GROUPROTATION> Rotating group NH2 by     90.19964375272072     
 GROUPROTATION> Rotating group AMIDE by    -65.14386752780398     
 GROUPROTATION> Rotating group 2CH2CH3 by    -21.97249431507897     
 GROUPROTATION> Rotating group O2CH2CH3 by     10.41222477595987     
Qu        512 E=      -67.7948994182 steps=  284 RMS= 0.51540E-04 Markov E=    -68.37897927     t=       71.7
 GROUPROTATION> Rotating group COO by    -73.38019559790330     
 GROUPROTATION> Rotating group CH2CH31 by     165.9281730193044     
 GROUPROTATION> Rotating group CH2CH32 by     65.51261047476231     
Qu        513 E=      -65.1383474849 steps=  241 RMS= 0.68313E-04 Markov E=    -68.37897927     t=       71.8
 GROUPROTATION> Rotating group COO by     103.9482544621179     
 GROUPROTATION> Rotating group CH2CH31 by    -88.78500382695896     
 GROUPROTATION> Rotating group CH2CH32 by    -93.48832409667355     
Qu        514 E=      -67.5682014682 steps=  244 RMS= 0.44318E-04 Markov E=    -65.13834748     t=       71.9
 GROUPROTATION> Rotating group COO by    -74.31256961629735     
 GROUPROTATION> Rotating group CH2CH31 by     39.50712444185153     
Qu        515 E=      -67.5682014680 steps=  243 RMS= 0.63457E-04 Markov E=    -67.56820147     t=       72.1
 GROUPROTATION> Rotating group COO by     141.2262623428297     
 GROUPROTATION> Rotating group NH2 by    -59.78288126296103     
 GROUPROTATION> Rotating group AMIDE by    -51.11875924525398     
 GROUPROTATION> Rotating group CH2CH31 by     120.6966096451924     
 GROUPROTATION> Rotating group CH2CH32 by    -131.9369460134517     
Qu        516 E=      -66.7792603676 steps=  249 RMS= 0.65675E-04 Markov E=    -67.56820147     t=       72.2
 GROUPROTATION> Rotating group COO by    -171.4431405367386     
 GROUPROTATION> Rotating group NH2 by    -115.7011107002297     
Qu        517 E=      -65.6762863030 steps=  260 RMS= 0.94049E-04 Markov E=    -66.77926037     t=       72.4
 GROUPROTATION> Rotating group COO by     102.1539957122135     
 GROUPROTATION> Rotating group NH2 by    -137.3259216956387     
 GROUPROTATION> Rotating group CH2CH31 by    -57.65725431048870     
Qu        518 E=      -66.3909809089 steps=  254 RMS= 0.61364E-04 Markov E=    -65.67628630     t=       72.5
 GROUPROTATION> Rotating group COO by    -94.10179924313640     
 GROUPROTATION> Rotating group NH2 by     149.9500986188579     
 GROUPROTATION> Rotating group CH2CH31 by    -95.43641527421444     
 GROUPROTATION> Rotating group O2CH2CH3 by    -144.7911533263105     
Qu        519 E=      -61.1143604379 steps=  289 RMS= 0.66768E-04 Markov E=    -66.39098091     t=       72.7
 GROUPROTATION> Rotating group AMIDE by     172.9505031604619     
 GROUPROTATION> Rotating group 2CH2CH3 by     162.9323996989592     
Qu        520 E=      -60.2416089197 steps=  307 RMS= 0.70157E-04 Markov E=    -66.39098091     t=       72.9
 GROUPROTATION> Rotating group COO by    -6.572374648353430     
 GROUPROTATION> Rotating group NH2 by    -171.2867237188154     
 GROUPROTATION> Rotating group AMIDE by     163.6662058018696     
 GROUPROTATION> Rotating group CH2CH32 by    -163.6229384602779     
 GROUPROTATION> Rotating group 2CH2CH3 by     13.82791369190959     
 GROUPROTATION> Rotating group O2CH2CH3 by     13.07325433844921     
Qu        521 E=      -62.5539040260 steps=  231 RMS= 0.89835E-04 Markov E=    -66.39098091     t=       73.0
 GROUPROTATION> Rotating group NH2 by    -17.36920725096806     
 GROUPROTATION> Rotating group AMIDE by     138.5669651439182     
 GROUPROTATION> Rotating group CH2CH31 by     39.26285318229159     
Qu        522 E=      -64.6455802802 steps=  243 RMS= 0.25907E-04 Markov E=    -66.39098091     t=       73.1
 GROUPROTATION> Rotating group AMIDE by     151.9014533249948     
Qu        523 E=      -64.6455802666 steps=  215 RMS= 0.87313E-04 Markov E=    -66.39098091     t=       73.2
 GROUPROTATION> Rotating group COO by    -35.90900991910181     
 GROUPROTATION> Rotating group NH2 by    -54.16336891936658     
Qu        524 E=      -66.3909803988 steps=  223 RMS= 0.64261E-04 Markov E=    -66.39098091     t=       73.4
 GROUPROTATION> Rotating group AMIDE by    -66.43325654710384     
Qu        525 E=      -66.3909809097 steps=  247 RMS= 0.62790E-04 Markov E=    -66.39098040     t=       73.5
 GROUPROTATION> Rotating group COO by    -12.39497423040367     
 GROUPROTATION> Rotating group NH2 by     107.5826551447267     
 GROUPROTATION> Rotating group CH2CH31 by     120.1715489009602     
 GROUPROTATION> Rotating group O2CH2CH3 by     12.21006874411134     
Qu        526 E=      -65.6762869024 steps=  231 RMS= 0.39338E-04 Markov E=    -66.39098091     t=       73.6
 GROUPROTATION> Rotating group AMIDE by    -142.3380374237231     
 GROUPROTATION> Rotating group CH2CH31 by    -74.73487187570730     
 GROUPROTATION> Rotating group 2CH2CH3 by    -68.45124582470827     
Qu        527 E=      -63.4099481764 steps=  277 RMS= 0.58297E-04 Markov E=    -65.67628690     t=       73.8
 GROUPROTATION> Rotating group COO by     46.68746513741565     
 GROUPROTATION> Rotating group NH2 by    -100.9200095816762     
 GROUPROTATION> Rotating group AMIDE by     59.28387468168145     
 GROUPROTATION> Rotating group CH2CH31 by     90.66211013486701     
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.93898606655326     
 GROUPROTATION> Rotating group O2CH2CH3 by     162.5870109830279     
Qu        528 E=      -55.9197171894 steps=  244 RMS= 0.75080E-04 Markov E=    -63.40994818     t=       73.9
 GROUPROTATION> Rotating group COO by    -165.5319434396632     
 GROUPROTATION> Rotating group NH2 by     5.723775175140480     
 GROUPROTATION> Rotating group CH2CH31 by    -47.77808146425471     
 GROUPROTATION> Rotating group CH2CH32 by    -177.3445556793099     
Qu        529 E=      -61.4272930788 steps=  222 RMS= 0.44409E-04 Markov E=    -63.40994818     t=       74.1
 GROUPROTATION> Rotating group COO by     94.29646257212225     
 GROUPROTATION> Rotating group AMIDE by     25.96563509310011     
 GROUPROTATION> Rotating group CH2CH31 by     59.38646096641313     
 GROUPROTATION> Rotating group CH2CH32 by     43.58623030525056     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.6232407034957     
Qu        530 E=      -59.7150652915 steps=  259 RMS= 0.32915E-04 Markov E=    -63.40994818     t=       74.2
 GROUPROTATION> Rotating group COO by     36.37812118308383     
 GROUPROTATION> Rotating group NH2 by     112.0789166259255     
 GROUPROTATION> Rotating group CH2CH31 by    -40.84910051632053     
Qu        531 E=      -64.5501264288 steps=  220 RMS= 0.83362E-04 Markov E=    -63.40994818     t=       74.3
 GROUPROTATION> Rotating group COO by    -53.90651277649845     
 GROUPROTATION> Rotating group AMIDE by    -140.8746150150657     
Qu        532 E=      -66.9138846947 steps=  263 RMS= 0.85604E-04 Markov E=    -64.55012643     t=       74.5
 GROUPROTATION> Rotating group NH2 by    -14.16791855107197     
Qu        533 E=      -66.9138836484 steps=  190 RMS= 0.99161E-04 Markov E=    -66.91388469     t=       74.6
 GROUPROTATION> Rotating group CH2CH31 by    -22.18512369897200     
 GROUPROTATION> Rotating group O2CH2CH3 by     166.8115054959392     
Qu        534 E=      -64.5131599630 steps=  211 RMS= 0.92383E-04 Markov E=    -66.91388365     t=       74.7
 GROUPROTATION> Rotating group COO by    -135.1365647437367     
 GROUPROTATION> Rotating group NH2 by     135.5869985531123     
 GROUPROTATION> Rotating group AMIDE by    -17.00832836719870     
 GROUPROTATION> Rotating group CH2CH31 by    -8.509986218049495     
 GROUPROTATION> Rotating group CH2CH32 by    -44.62533982524047     
Qu        535 E=      -66.3909806444 steps=  256 RMS= 0.65391E-04 Markov E=    -66.91388365     t=       74.8
 GROUPROTATION> Rotating group COO by     162.9622456057892     
 GROUPROTATION> Rotating group NH2 by     117.0702374726434     
 GROUPROTATION> Rotating group CH2CH31 by     39.92456243089686     
 GROUPROTATION> Rotating group CH2CH32 by    -139.7076191959198     
Qu        536 E=      -64.6215804860 steps=  240 RMS= 0.37190E-04 Markov E=    -66.91388365     t=       75.0
 GROUPROTATION> Rotating group NH2 by     128.9228606799367     
 GROUPROTATION> Rotating group 2CH2CH3 by     105.9341742138284     
Qu        537 E=      -65.6846340235 steps=  249 RMS= 0.80209E-04 Markov E=    -66.91388365     t=       75.1
 GROUPROTATION> Rotating group NH2 by     53.95399130975802     
 GROUPROTATION> Rotating group CH2CH31 by    -156.9000882654691     
 GROUPROTATION> Rotating group CH2CH32 by    -106.2418553932564     
Qu        538 E=      -65.4411448296 steps=  225 RMS= 0.39950E-04 Markov E=    -65.68463402     t=       75.2
 GROUPROTATION> Rotating group COO by    -78.99416183217789     
 GROUPROTATION> Rotating group NH2 by     163.0170813230267     
 GROUPROTATION> Rotating group CH2CH31 by     17.81774882407293     
 GROUPROTATION> Rotating group CH2CH32 by    -1.385299902319339     
 GROUPROTATION> Rotating group 2CH2CH3 by    -66.25671939061084     
 GROUPROTATION> Rotating group O2CH2CH3 by     2.044146529053732     
Qu        539 E=      -66.0781743493 steps=  301 RMS= 0.47731E-04 Markov E=    -65.44114483     t=       75.4
 GROUPROTATION> Rotating group COO by     179.8544962159647     
 GROUPROTATION> Rotating group NH2 by     130.4641151788766     
 GROUPROTATION> Rotating group O2CH2CH3 by     62.09916269827136     
Qu        540 E=      -67.2887568256 steps=  251 RMS= 0.67093E-04 Markov E=    -66.07817435     t=       75.5
 GROUPROTATION> Rotating group NH2 by    -50.83625768834395     
Qu        541 E=      -67.2887565393 steps=  205 RMS= 0.85850E-04 Markov E=    -67.28875683     t=       75.7
 GROUPROTATION> Rotating group COO by     140.1007606895717     
 GROUPROTATION> Rotating group NH2 by    -38.10980446346786     
 GROUPROTATION> Rotating group 2CH2CH3 by    -70.69744039979044     
Qu        542 E=      -67.2887571292 steps=  282 RMS= 0.73184E-04 Markov E=    -67.28875654     t=       75.8
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.6976421722484     
 GROUPROTATION> Rotating group O2CH2CH3 by     137.1627093602218     
Qu        543 E=      -64.7664093663 steps=  378 RMS= 0.71848E-04 Markov E=    -67.28875713     t=       76.0
 GROUPROTATION> Rotating group COO by    -122.2788592645290     
Qu        544 E=      -67.2887568241 steps=  216 RMS= 0.23150E-04 Markov E=    -67.28875713     t=       76.2
 GROUPROTATION> Rotating group COO by     82.49671074922963     
 GROUPROTATION> Rotating group NH2 by    -163.5174313981312     
 GROUPROTATION> Rotating group AMIDE by     47.60291695053192     
 GROUPROTATION> Rotating group CH2CH31 by    -100.1948707622337     
 GROUPROTATION> Rotating group 2CH2CH3 by    -132.4293549149888     
Qu        545 E=      -63.5883830556 steps=  313 RMS= 0.68708E-04 Markov E=    -67.28875682     t=       76.4
 GROUPROTATION> Rotating group O2CH2CH3 by     124.2060848578157     
Qu        546 E=      -65.8042002029 steps=  265 RMS= 0.73878E-04 Markov E=    -67.28875682     t=       76.5
 GROUPROTATION> Rotating group NH2 by    -26.47243297638858     
 GROUPROTATION> Rotating group O2CH2CH3 by    -10.61231010265335     
Qu        547 E=      -67.2887567719 steps=  214 RMS= 0.60309E-04 Markov E=    -67.28875682     t=       76.6
 GROUPROTATION> Rotating group COO by    -20.39333495581207     
 GROUPROTATION> Rotating group NH2 by    -17.83457713150447     
 GROUPROTATION> Rotating group CH2CH32 by    -12.36905662022557     
 GROUPROTATION> Rotating group O2CH2CH3 by     111.0844707821523     
Qu        548 E=      -65.8042001920 steps=  245 RMS= 0.63973E-04 Markov E=    -67.28875677     t=       76.8
 GROUPROTATION> Rotating group COO by    -141.0614574302231     
 GROUPROTATION> Rotating group NH2 by    -140.5751370867111     
 GROUPROTATION> Rotating group AMIDE by    -146.6487956401600     
 GROUPROTATION> Rotating group O2CH2CH3 by     114.9951681653317     
Qu        549 E=      -60.9069449548 steps=  223 RMS= 0.84257E-04 Markov E=    -65.80420019     t=       76.9
 GROUPROTATION> Rotating group NH2 by     138.9183471451085     
 GROUPROTATION> Rotating group AMIDE by     103.1427103130750     
 GROUPROTATION> Rotating group CH2CH32 by    -178.2706347802981     
Qu        550 E=      -63.3975209568 steps=  262 RMS= 0.55033E-04 Markov E=    -65.80420019     t=       77.0
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    -52.25767351049915     
 GROUPROTATION> Rotating group NH2 by     28.90497953796817     
 GROUPROTATION> Rotating group CH2CH32 by     121.5915613262877     
Qu        551 E=      -63.8609851077 steps=  244 RMS= 0.68085E-04 Markov E=    -65.80420019     t=       77.2
 GROUPROTATION> Rotating group AMIDE by     95.04705745866252     
 GROUPROTATION> Rotating group 2CH2CH3 by     136.6347016632842     
Qu        552 E=      -63.1317885458 steps=  263 RMS= 0.61788E-04 Markov E=    -65.80420019     t=       77.3
 GROUPROTATION> Rotating group NH2 by     14.48162768698549     
 GROUPROTATION> Rotating group CH2CH31 by     86.52479659556840     
 GROUPROTATION> Rotating group CH2CH32 by     173.4235032655480     
Qu        553 E=      -66.0394690480 steps=  243 RMS= 0.95805E-04 Markov E=    -65.80420019     t=       77.4
 GROUPROTATION> Rotating group COO by    -27.63257951798725     
 GROUPROTATION> Rotating group CH2CH31 by    -26.08900802797534     
Qu        554 E=      -66.0394685753 steps=  216 RMS= 0.43173E-04 Markov E=    -66.03946905     t=       77.6
 GROUPROTATION> Rotating group COO by     21.57660993250556     
 GROUPROTATION> Rotating group NH2 by     42.84600826073977     
 GROUPROTATION> Rotating group AMIDE by     59.98518231190813     
 GROUPROTATION> Rotating group CH2CH31 by    -7.724341858607423     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.0365655732561     
Qu        555 E=      -66.9138843205 steps=  266 RMS= 0.82779E-04 Markov E=    -66.03946858     t=       77.7
 GROUPROTATION> Rotating group NH2 by    -106.5237466885065     
 GROUPROTATION> Rotating group AMIDE by     26.10386070923710     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.5548429374680     
 GROUPROTATION> Rotating group O2CH2CH3 by     153.0427225227253     
Qu        556 E=      -61.9393175274 steps=  281 RMS= 0.46833E-04 Markov E=    -66.91388432     t=       77.9
 GROUPROTATION> Rotating group COO by    -74.21352404323454     
 GROUPROTATION> Rotating group NH2 by     30.10390154136029     
 GROUPROTATION> Rotating group AMIDE by     5.511471454440340     
 GROUPROTATION> Rotating group 2CH2CH3 by     24.17931116064490     
Qu        557 E=      -61.9393174017 steps=  217 RMS= 0.97196E-04 Markov E=    -61.93931753     t=       78.0
 GROUPROTATION> Rotating group AMIDE by    -164.7896770919348     
Qu        558 E=      -58.8050192270 steps=  206 RMS= 0.60987E-04 Markov E=    -61.93931740     t=       78.1
 GROUPROTATION> Rotating group NH2 by     88.08168184055172     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.7639824605099     
Qu        559 E=      -66.0394690501 steps=  234 RMS= 0.45568E-04 Markov E=    -61.93931740     t=       78.2
 GROUPROTATION> Rotating group COO by    -134.9273446817260     
 GROUPROTATION> Rotating group NH2 by    -6.044949799793162     
 GROUPROTATION> Rotating group AMIDE by     84.84889416250890     
 GROUPROTATION> Rotating group CH2CH32 by    -101.2785103307155     
Qu        560 E=      -64.1646394856 steps=  253 RMS= 0.78040E-04 Markov E=    -66.03946905     t=       78.4
 GROUPROTATION> Rotating group COO by    -45.53241021687892     
 GROUPROTATION> Rotating group CH2CH31 by     137.4944494203622     
Qu        561 E=      -66.8360690666 steps=  244 RMS= 0.91201E-04 Markov E=    -64.16463949     t=       78.5
 GROUPROTATION> Rotating group AMIDE by     2.767032940403427     
 GROUPROTATION> Rotating group CH2CH31 by     135.6963006145471     
Qu        562 E=      -65.8042006184 steps=  219 RMS= 0.53919E-04 Markov E=    -66.83606907     t=       78.6
 GROUPROTATION> Rotating group CH2CH31 by    -127.9349831366781     
Qu        563 E=      -64.2130685001 steps=  236 RMS= 0.82211E-04 Markov E=    -66.83606907     t=       78.8
 GROUPROTATION> Rotating group NH2 by     122.4462516519082     
 GROUPROTATION> Rotating group 2CH2CH3 by    -115.7508319728403     
Qu        564 E=      -66.0157140991 steps=  259 RMS= 0.74973E-04 Markov E=    -66.83606907     t=       78.9
 GROUPROTATION> Rotating group COO by    -140.9511336654071     
 GROUPROTATION> Rotating group NH2 by    -38.55199091657587     
 GROUPROTATION> Rotating group AMIDE by     18.22854000262469     
 GROUPROTATION> Rotating group CH2CH32 by    -1.285442740740255     
 GROUPROTATION> Rotating group O2CH2CH3 by     42.07256365754920     
Qu        565 E=      -66.8360685978 steps=  307 RMS= 0.98659E-04 Markov E=    -66.83606907     t=       79.1
 GROUPROTATION> Rotating group NH2 by     66.94196679993193     
 GROUPROTATION> Rotating group AMIDE by    -102.7879946804287     
Qu        566 E=      -64.5721511525 steps=  246 RMS= 0.94247E-05 Markov E=    -66.83606860     t=       79.2
 GROUPROTATION> Rotating group COO by    -72.94931589709329     
 GROUPROTATION> Rotating group NH2 by     61.69149105860593     
 GROUPROTATION> Rotating group AMIDE by     42.05607475410417     
Qu        567 E=      -66.2258627454 steps=  246 RMS= 0.33750E-04 Markov E=    -66.83606860     t=       79.4
 GROUPROTATION> Rotating group COO by     87.10716571470452     
 GROUPROTATION> Rotating group AMIDE by    -122.8868537572974     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.6526681392489     
Qu        568 E=      -64.2047014243 steps=  266 RMS= 0.68340E-04 Markov E=    -66.22586275     t=       79.5
 GROUPROTATION> Rotating group COO by     27.30606013155109     
 GROUPROTATION> Rotating group NH2 by     39.88455296053166     
 GROUPROTATION> Rotating group CH2CH31 by    -126.5682425793398     
 GROUPROTATION> Rotating group O2CH2CH3 by    -118.5452152539071     
Qu        569 E=      -60.6984768064 steps=  235 RMS= 0.40245E-04 Markov E=    -64.20470142     t=       79.7
 GROUPROTATION> Rotating group COO by    -5.225549307012933     
 GROUPROTATION> Rotating group NH2 by     25.47335729874172     
 GROUPROTATION> Rotating group CH2CH31 by     2.210081045995085     
 GROUPROTATION> Rotating group CH2CH32 by    -139.1087407171988     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.4778503239629     
 GROUPROTATION> Rotating group O2CH2CH3 by    -169.7454310044137     
Qu        570 E=      -58.1787474188 steps=  212 RMS= 0.45829E-04 Markov E=    -64.20470142     t=       79.8
 GROUPROTATION> Rotating group COO by    -46.24519391023480     
 GROUPROTATION> Rotating group NH2 by    -109.5306444494688     
 GROUPROTATION> Rotating group CH2CH31 by    -14.49312680647178     
 GROUPROTATION> Rotating group CH2CH32 by    -143.5894087542022     
 GROUPROTATION> Rotating group 2CH2CH3 by    -25.00902380904105     
Qu        571 E=      -65.1370380077 steps=  225 RMS= 0.49091E-04 Markov E=    -64.20470142     t=       79.9
 GROUPROTATION> Rotating group COO by    -47.53347387478266     
 GROUPROTATION> Rotating group NH2 by     49.00713766769736     
 GROUPROTATION> Rotating group CH2CH31 by     47.03409332845334     
 GROUPROTATION> Rotating group CH2CH32 by     23.16856152436938     
Qu        572 E=      -65.1370376849 steps=  226 RMS= 0.77763E-04 Markov E=    -65.13703801     t=       80.0
Qu        573 E=      -65.1370376849 steps=    0 RMS= 0.77763E-04 Markov E=    -65.13703768     t=       80.0
 GROUPROTATION> Rotating group COO by     150.6493624218791     
 GROUPROTATION> Rotating group CH2CH31 by    -115.1351938508979     
 GROUPROTATION> Rotating group O2CH2CH3 by     174.3152096404255     
Qu        574 E=      -61.2422412898 steps=  221 RMS= 0.66812E-04 Markov E=    -65.13703768     t=       80.1
 GROUPROTATION> Rotating group COO by     90.73296970703383     
 GROUPROTATION> Rotating group O2CH2CH3 by    -159.5228954466991     
Qu        575 E=      -60.2333955668 steps=  276 RMS= 0.95287E-04 Markov E=    -65.13703768     t=       80.3
 GROUPROTATION> Rotating group COO by    -159.7504214497103     
 GROUPROTATION> Rotating group 2CH2CH3 by     159.4749510890133     
Qu        576 E=      -61.6389313512 steps=  231 RMS= 0.30484E-04 Markov E=    -65.13703768     t=       80.4
 GROUPROTATION> Rotating group COO by     96.73676670412739     
 GROUPROTATION> Rotating group NH2 by    -66.74225879073724     
 GROUPROTATION> Rotating group CH2CH32 by    -1.842975755022558     
Qu        577 E=      -64.0081646102 steps=  221 RMS= 0.98343E-04 Markov E=    -65.13703768     t=       80.6
 GROUPROTATION> Rotating group NH2 by     124.6928680319574     
Qu        578 E=      -65.1370375345 steps=  194 RMS= 0.89083E-04 Markov E=    -64.00816461     t=       80.7
 GROUPROTATION> Rotating group COO by    -41.84820736801026     
 GROUPROTATION> Rotating group NH2 by    -60.51875686085609     
Qu        579 E=      -65.1370375648 steps=  216 RMS= 0.40115E-04 Markov E=    -65.13703753     t=       80.8
 GROUPROTATION> Rotating group COO by    -24.38040056155145     
 GROUPROTATION> Rotating group NH2 by    -60.55574008505723     
 GROUPROTATION> Rotating group CH2CH31 by    -72.99044085888795     
Qu        580 E=      -65.2139283310 steps=  223 RMS= 0.87605E-04 Markov E=    -65.13703756     t=       80.9
 GROUPROTATION> Rotating group COO by    -60.04785153781244     
Qu        581 E=      -65.2139284518 steps=  212 RMS= 0.72888E-04 Markov E=    -65.21392833     t=       81.0
 GROUPROTATION> Rotating group CH2CH32 by    -138.4762792594580     
Qu        582 E=      -64.5501259795 steps=  208 RMS= 0.87804E-04 Markov E=    -65.21392845     t=       81.1
 GROUPROTATION> Rotating group COO by     14.10826617614558     
 GROUPROTATION> Rotating group AMIDE by    -114.3007419538585     
 GROUPROTATION> Rotating group CH2CH31 by     171.9302492353029     
Qu        583 E=      -68.3789789401 steps=  284 RMS= 0.83511E-04 Markov E=    -65.21392845     t=       81.3
 GROUPROTATION> Rotating group COO by    -19.28423753087964     
 GROUPROTATION> Rotating group NH2 by     121.0849837724225     
 GROUPROTATION> Rotating group AMIDE by     138.3587491480614     
 GROUPROTATION> Rotating group CH2CH31 by    -52.75352879266472     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.35222946936049     
 GROUPROTATION> Rotating group O2CH2CH3 by    0.7147263194523834     
Qu        584 E=      -63.9035971912 steps=  299 RMS= 0.51130E-04 Markov E=    -68.37897894     t=       81.5
 GROUPROTATION> Rotating group COO by    -174.3971205315062     
 GROUPROTATION> Rotating group NH2 by     168.0819727748183     
 GROUPROTATION> Rotating group CH2CH31 by     174.7827004915819     
 GROUPROTATION> Rotating group CH2CH32 by    -167.3785951438815     
 GROUPROTATION> Rotating group O2CH2CH3 by    -9.233546615128656     
Qu        585 E=      -66.3909809072 steps=  257 RMS= 0.93900E-04 Markov E=    -68.37897894     t=       81.6
 GROUPROTATION> Rotating group COO by    -178.6592905693495     
 GROUPROTATION> Rotating group NH2 by     14.91265181598727     
Qu        586 E=      -68.3789791002 steps=  205 RMS= 0.65017E-04 Markov E=    -68.37897894     t=       81.7
 GROUPROTATION> Rotating group AMIDE by    -164.0179177899952     
 GROUPROTATION> Rotating group O2CH2CH3 by    -17.78073653305378     
Qu        587 E=      -66.0634196841 steps=  221 RMS= 0.94404E-04 Markov E=    -68.37897910     t=       81.8
Qu        588 E=      -68.3789791002 steps=    0 RMS= 0.65017E-04 Markov E=    -68.37897910     t=       81.8
 GROUPROTATION> Rotating group NH2 by     37.20984747639901     
 GROUPROTATION> Rotating group AMIDE by    -124.7714157441293     
 GROUPROTATION> Rotating group CH2CH32 by     43.20770431506224     
 GROUPROTATION> Rotating group O2CH2CH3 by    -170.0764563301091     
Qu        589 E=      -62.0722782839 steps=  264 RMS= 0.85339E-04 Markov E=    -68.37897910     t=       82.0
 GROUPROTATION> Rotating group NH2 by     27.50806259953871     
 GROUPROTATION> Rotating group CH2CH32 by    -95.19657192299938     
 GROUPROTATION> Rotating group O2CH2CH3 by    -157.7210008615046     
Qu        590 E=      -62.2240039703 steps=  227 RMS= 0.27083E-04 Markov E=    -68.37897910     t=       82.1
 GROUPROTATION> Rotating group COO by     146.9613441993780     
 GROUPROTATION> Rotating group NH2 by    -31.71482022030668     
 GROUPROTATION> Rotating group CH2CH31 by     95.98693716705560     
 GROUPROTATION> Rotating group CH2CH32 by    -109.5545431549515     
 GROUPROTATION> Rotating group 2CH2CH3 by    -33.44474363377165     
Qu        591 E=      -66.9138844051 steps=  231 RMS= 0.80912E-04 Markov E=    -68.37897910     t=       82.2
 GROUPROTATION> Rotating group COO by    -4.524488111259153     
 GROUPROTATION> Rotating group NH2 by     39.96856052197624     
 GROUPROTATION> Rotating group CH2CH31 by     83.31808941460829     
 GROUPROTATION> Rotating group CH2CH32 by     76.38292109580810     
Qu        592 E=      -64.8838409448 steps=  229 RMS= 0.32692E-04 Markov E=    -68.37897910     t=       82.4
 GROUPROTATION> Rotating group COO by    -174.2238198286190     
 GROUPROTATION> Rotating group NH2 by     84.70948333937548     
 GROUPROTATION> Rotating group CH2CH31 by    -151.5062493566674     
Qu        593 E=      -67.1212038730 steps=  236 RMS= 0.69899E-04 Markov E=    -68.37897910     t=       82.5
 GROUPROTATION> Rotating group COO by     113.9475395452825     
 GROUPROTATION> Rotating group NH2 by    -176.3884926420282     
 GROUPROTATION> Rotating group AMIDE by     56.97818018332679     
 GROUPROTATION> Rotating group CH2CH32 by     107.8214555727899     
Qu        594 E=      -66.0781738846 steps=  260 RMS= 0.34326E-04 Markov E=    -68.37897910     t=       82.6
 GROUPROTATION> Rotating group COO by     112.0161814072705     
 GROUPROTATION> Rotating group NH2 by    -147.9770018528267     
 GROUPROTATION> Rotating group CH2CH32 by     121.2084288636932     
 GROUPROTATION> Rotating group O2CH2CH3 by     169.5672707450805     
Qu        595 E=      -63.2302650783 steps=  226 RMS= 0.68700E-04 Markov E=    -68.37897910     t=       82.8
 GROUPROTATION> Rotating group COO by    -7.593101906129358     
 GROUPROTATION> Rotating group NH2 by    0.1306443572886185     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.2232519588002     
Qu        596 E=      -63.1707417443 steps=  219 RMS= 0.56703E-04 Markov E=    -68.37897910     t=       82.9
 GROUPROTATION> Rotating group COO by    -112.9954229998773     
 GROUPROTATION> Rotating group NH2 by     41.46775445558580     
 GROUPROTATION> Rotating group CH2CH32 by    -142.3282345919996     
 GROUPROTATION> Rotating group O2CH2CH3 by    -144.4193757222433     
Qu        597 E=      -63.3091041524 steps=  252 RMS= 0.46650E-04 Markov E=    -68.37897910     t=       83.0
 GROUPROTATION> Rotating group COO by     157.6204949799368     
 GROUPROTATION> Rotating group AMIDE by    -1.855262122495671     
 GROUPROTATION> Rotating group CH2CH32 by     172.4993274385958     
Qu        598 E=      -67.2887566997 steps=  241 RMS= 0.82585E-04 Markov E=    -68.37897910     t=       83.2
 GROUPROTATION> Rotating group COO by    -7.866103997063694     
 GROUPROTATION> Rotating group CH2CH32 by    -164.9010555839860     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.8145888390721     
Qu        599 E=      -65.7929310751 steps=  224 RMS= 0.78119E-04 Markov E=    -67.28875670     t=       83.3
 GROUPROTATION> Rotating group COO by    -57.69699392155758     
 GROUPROTATION> Rotating group AMIDE by    -41.99626653645521     
 GROUPROTATION> Rotating group 2CH2CH3 by     76.14786391597853     
Qu        600 E=      -65.7929311447 steps=  309 RMS= 0.74808E-04 Markov E=    -65.79293108     t=       83.5
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 NH2 by    -142.9389493723799     
 GROUPROTATION> Rotating group CH2CH31 by    -22.73474431966967     
Qu        601 E=      -64.6758856794 steps=  215 RMS= 0.65798E-04 Markov E=    -65.79293114     t=       83.6
 GROUPROTATION> Rotating group COO by     139.1133924626964     
 GROUPROTATION> Rotating group AMIDE by     162.4942356560337     
 GROUPROTATION> Rotating group CH2CH31 by     42.92672269263750     
 GROUPROTATION> Rotating group 2CH2CH3 by    -56.87563915395274     
Qu        602 E=      -61.0781952732 steps=  276 RMS= 0.99224E-04 Markov E=    -64.67588568     t=       83.8
 GROUPROTATION> Rotating group NH2 by     156.1663908261447     
 GROUPROTATION> Rotating group AMIDE by     73.31177622455689     
 GROUPROTATION> Rotating group CH2CH32 by     142.5920371745891     
Qu        603 E=      -64.3262257497 steps=  259 RMS= 0.61194E-04 Markov E=    -64.67588568     t=       83.9
 GROUPROTATION> Rotating group COO by     164.1970545765595     
 GROUPROTATION> Rotating group AMIDE by    -89.18241934224358     
 GROUPROTATION> Rotating group CH2CH31 by    -37.66585251783871     
 GROUPROTATION> Rotating group CH2CH32 by    -98.40282147701853     
Qu        604 E=      -62.0722782880 steps=  300 RMS= 0.82000E-04 Markov E=    -64.32622575     t=       84.1
 GROUPROTATION> Rotating group COO by    -20.19921091843795     
 GROUPROTATION> Rotating group NH2 by     175.8094598309928     
 GROUPROTATION> Rotating group AMIDE by     34.83316989849865     
 GROUPROTATION> Rotating group CH2CH31 by    -45.59169232896803     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.72402108520468     
Qu        605 E=      -57.2226211518 steps=  260 RMS= 0.73885E-04 Markov E=    -64.32622575     t=       84.3
 GROUPROTATION> Rotating group NH2 by     117.6493092278469     
 GROUPROTATION> Rotating group 2CH2CH3 by     27.34688702665910     
 GROUPROTATION> Rotating group O2CH2CH3 by    -100.0801103122832     
Qu        606 E=      -65.4411444869 steps=  231 RMS= 0.50763E-04 Markov E=    -64.32622575     t=       84.4
 GROUPROTATION> Rotating group COO by    -118.1821627331465     
 GROUPROTATION> Rotating group NH2 by     144.8711383598906     
 GROUPROTATION> Rotating group 2CH2CH3 by     129.3407335657623     
Qu        607 E=      -61.9856935319 steps=  252 RMS= 0.29439E-04 Markov E=    -65.44114449     t=       84.5
 GROUPROTATION> Rotating group COO by     125.5331172668917     
 GROUPROTATION> Rotating group NH2 by     32.11732875042266     
 GROUPROTATION> Rotating group AMIDE by    -107.3275434153303     
 GROUPROTATION> Rotating group CH2CH31 by    -84.81778651465551     
Qu        608 E=      -61.3820939976 steps=  278 RMS= 0.55599E-04 Markov E=    -61.98569353     t=       84.7
 GROUPROTATION> Rotating group COO by    -152.1247301289709     
 GROUPROTATION> Rotating group NH2 by     50.67935769617176     
 GROUPROTATION> Rotating group CH2CH31 by    -128.6079672413900     
 GROUPROTATION> Rotating group CH2CH32 by    -74.52919889675937     
 GROUPROTATION> Rotating group 2CH2CH3 by     167.7574155777831     
 GROUPROTATION> Rotating group O2CH2CH3 by     14.01231599877046     
Qu        609 E=      -64.0781695003 steps=  261 RMS= 0.88626E-04 Markov E=    -61.38209400     t=       84.8
 GROUPROTATION> Rotating group COO by    -47.91707693955401     
 GROUPROTATION> Rotating group NH2 by     152.8495346253941     
 GROUPROTATION> Rotating group AMIDE by    -55.89284349403707     
 GROUPROTATION> Rotating group CH2CH32 by    -13.74970189544487     
 GROUPROTATION> Rotating group 2CH2CH3 by    -159.3482165269333     
Qu        610 E=      -62.5084328850 steps=  332 RMS= 0.60918E-04 Markov E=    -64.07816950     t=       85.0
 GROUPROTATION> Rotating group COO by     145.6686515048194     
 GROUPROTATION> Rotating group AMIDE by     123.7129037802868     
 GROUPROTATION> Rotating group CH2CH31 by     76.18082707605447     
Qu        611 E=      -64.9426963698 steps=  217 RMS= 0.68266E-04 Markov E=    -62.50843288     t=       85.1
 GROUPROTATION> Rotating group COO by     132.4450870815828     
 GROUPROTATION> Rotating group NH2 by     105.0104049659589     
 GROUPROTATION> Rotating group AMIDE by     107.8644122885586     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.6905533726848     
Qu        612 E=      -58.1787474361 steps=  239 RMS= 0.59671E-04 Markov E=    -64.94269637     t=       85.3
 GROUPROTATION> Rotating group COO by    -157.3241026588627     
 GROUPROTATION> Rotating group NH2 by    -24.03467514269329     
Qu        613 E=      -64.9426970079 steps=  190 RMS= 0.75680E-04 Markov E=    -64.94269637     t=       85.4
 GROUPROTATION> Rotating group COO by     5.155661959919957     
 GROUPROTATION> Rotating group NH2 by     116.9324637999914     
 GROUPROTATION> Rotating group AMIDE by     89.21376432559117     
 GROUPROTATION> Rotating group CH2CH32 by     24.57158876950041     
Qu        614 E=      -64.2293076463 steps=  242 RMS= 0.41221E-04 Markov E=    -64.94269701     t=       85.5
 GROUPROTATION> Rotating group COO by    -58.23918382219139     
 GROUPROTATION> Rotating group CH2CH32 by     116.2024980497620     
 GROUPROTATION> Rotating group O2CH2CH3 by    -23.88847555337288     
Qu        615 E=      -64.7664093423 steps=  238 RMS= 0.59664E-04 Markov E=    -64.94269701     t=       85.6
 GROUPROTATION> Rotating group NH2 by     10.43067701497934     
 GROUPROTATION> Rotating group AMIDE by     29.29551628254143     
 GROUPROTATION> Rotating group CH2CH32 by     128.8953563788239     
 GROUPROTATION> Rotating group O2CH2CH3 by     130.7688151104409     
Qu        616 E=      -66.7792603989 steps=  367 RMS= 0.45584E-04 Markov E=    -64.76640934     t=       85.9
 GROUPROTATION> Rotating group COO by     90.83904747612110     
 GROUPROTATION> Rotating group CH2CH32 by     23.79823911843628     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.49547592781919     
 GROUPROTATION> Rotating group O2CH2CH3 by    -37.72327784421548     
Qu        617 E=      -66.7792599592 steps=  301 RMS= 0.99681E-04 Markov E=    -66.77926040     t=       86.0
 GROUPROTATION> Rotating group COO by     119.8010100879058     
 GROUPROTATION> Rotating group NH2 by     164.4507974176867     
 GROUPROTATION> Rotating group AMIDE by    -71.26539581027995     
 GROUPROTATION> Rotating group CH2CH32 by    -52.13314512477473     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.22082740777021     
Qu        618 E=      -66.3446719140 steps=  359 RMS= 0.54239E-04 Markov E=    -66.77925996     t=       86.2
 GROUPROTATION> Rotating group NH2 by     80.17619551085841     
Qu        619 E=      -65.6762868936 steps=  219 RMS= 0.51074E-04 Markov E=    -66.34467191     t=       86.4
 GROUPROTATION> Rotating group NH2 by    -160.1987102195002     
 GROUPROTATION> Rotating group AMIDE by     150.5950026107492     
 GROUPROTATION> Rotating group CH2CH31 by    -161.5888235271986     
 GROUPROTATION> Rotating group CH2CH32 by     48.24787183944385     
Qu        620 E=      -64.5501264293 steps=  255 RMS= 0.99114E-04 Markov E=    -66.34467191     t=       86.5
 GROUPROTATION> Rotating group COO by     137.8214752156557     
 GROUPROTATION> Rotating group NH2 by    -61.51439061193443     
 GROUPROTATION> Rotating group AMIDE by     29.27416792757226     
Qu        621 E=      -66.7792600423 steps=  263 RMS= 0.78798E-04 Markov E=    -66.34467191     t=       86.7
 GROUPROTATION> Rotating group COO by     176.7796769041333     
 GROUPROTATION> Rotating group NH2 by     28.25497260287113     
 GROUPROTATION> Rotating group CH2CH32 by    -125.3429743720170     
Qu        622 E=      -66.4590480106 steps=  208 RMS= 0.59803E-04 Markov E=    -66.77926004     t=       86.8
 GROUPROTATION> Rotating group NH2 by     150.2887649979006     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.9869940515507     
 GROUPROTATION> Rotating group O2CH2CH3 by     112.3802764289835     
Qu        623 E=      -62.0989724105 steps=  249 RMS= 0.52055E-04 Markov E=    -66.77926004     t=       86.9
 GROUPROTATION> Rotating group COO by     20.49512501425436     
 GROUPROTATION> Rotating group NH2 by    -100.8597200276218     
 GROUPROTATION> Rotating group 2CH2CH3 by     48.89374437485228     
Qu        624 E=      -66.2312661652 steps=  287 RMS= 0.58242E-04 Markov E=    -66.77926004     t=       87.1
 GROUPROTATION> Rotating group COO by    -53.13321915950571     
 GROUPROTATION> Rotating group AMIDE by    -147.1558153753330     
 GROUPROTATION> Rotating group 2CH2CH3 by     124.4423212011941     
Qu        625 E=      -60.0198771717 steps=  299 RMS= 0.62309E-04 Markov E=    -66.77926004     t=       87.2
 GROUPROTATION> Rotating group COO by    -127.7864067608005     
 GROUPROTATION> Rotating group AMIDE by     140.8707257415827     
 GROUPROTATION> Rotating group CH2CH31 by    -130.3484804988196     
 GROUPROTATION> Rotating group CH2CH32 by    -75.94159885026976     
Qu        626 E=      -62.8181181653 steps=  271 RMS= 0.44893E-04 Markov E=    -66.77926004     t=       87.4
 GROUPROTATION> Rotating group COO by     63.07439809585286     
 GROUPROTATION> Rotating group NH2 by     123.4946869573236     
 GROUPROTATION> Rotating group AMIDE by     40.51724039587429     
 GROUPROTATION> Rotating group CH2CH31 by     179.7976993756723     
Qu        627 E=      -64.6721273241 steps=  254 RMS= 0.76501E-04 Markov E=    -66.77926004     t=       87.5
 GROUPROTATION> Rotating group COO by    -134.2090929719107     
 GROUPROTATION> Rotating group AMIDE by    -75.67837195433438     
 GROUPROTATION> Rotating group CH2CH31 by     168.6921448012869     
 GROUPROTATION> Rotating group 2CH2CH3 by    -136.1350251671896     
Qu        628 E=      -62.5174145796 steps=  254 RMS= 0.67244E-04 Markov E=    -64.67212732     t=       87.7
 GROUPROTATION> Rotating group COO by    -95.95735114530214     
 GROUPROTATION> Rotating group CH2CH32 by    -40.24815205145883     
 GROUPROTATION> Rotating group O2CH2CH3 by    -86.79562640291492     
Qu        629 E=      -62.5635817740 steps=  255 RMS= 0.93675E-04 Markov E=    -64.67212732     t=       87.8
 GROUPROTATION> Rotating group COO by    -160.0739921850269     
 GROUPROTATION> Rotating group NH2 by    -118.3689645597901     
 GROUPROTATION> Rotating group CH2CH32 by    -118.3695670810330     
 GROUPROTATION> Rotating group 2CH2CH3 by     81.29544318602544     
Qu        630 E=      -63.8645613762 steps=  217 RMS= 0.75310E-04 Markov E=    -62.56358177     t=       87.9
 GROUPROTATION> Rotating group NH2 by     71.68976083863068     
 GROUPROTATION> Rotating group AMIDE by    -33.65511021281281     
 GROUPROTATION> Rotating group CH2CH31 by     151.0705311957192     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.75286063178632     
Qu        631 E=      -63.4628418470 steps=  257 RMS= 0.42057E-04 Markov E=    -63.86456138     t=       88.1
 GROUPROTATION> Rotating group COO by    -34.19269103217856     
 GROUPROTATION> Rotating group NH2 by     123.2058712453241     
 GROUPROTATION> Rotating group CH2CH31 by    -52.23922308639162     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.84328456561029     
Qu        632 E=      -62.1847740258 steps=  234 RMS= 0.66604E-04 Markov E=    -63.46284185     t=       88.2
 GROUPROTATION> Rotating group AMIDE by    -148.1212829586495     
 GROUPROTATION> Rotating group CH2CH31 by    -36.61695949530450     
 GROUPROTATION> Rotating group CH2CH32 by    -114.8483953643801     
Qu        633 E=      -61.3818121004 steps=  214 RMS= 0.82394E-04 Markov E=    -63.46284185     t=       88.3
 GROUPROTATION> Rotating group COO by     40.50959861396520     
 GROUPROTATION> Rotating group CH2CH32 by    -13.38779109795757     
Qu        634 E=      -63.4628414078 steps=  206 RMS= 0.87856E-04 Markov E=    -63.46284185     t=       88.5
 GROUPROTATION> Rotating group COO by    -86.54872472597597     
 GROUPROTATION> Rotating group CH2CH32 by    -156.0476749906800     
Qu        635 E=      -64.3834403683 steps=  239 RMS= 0.76343E-04 Markov E=    -63.46284141     t=       88.6
 GROUPROTATION> Rotating group COO by     113.7843853206067     
 GROUPROTATION> Rotating group NH2 by    -150.4143524888659     
 GROUPROTATION> Rotating group 2CH2CH3 by     2.805044947045676     
Qu        636 E=      -64.0695960783 steps=  308 RMS= 0.95474E-04 Markov E=    -64.38344037     t=       88.8
 GROUPROTATION> Rotating group COO by    -68.59374273592042     
 GROUPROTATION> Rotating group NH2 by    -71.23127424951809     
 GROUPROTATION> Rotating group CH2CH31 by     3.557074875522943     
 GROUPROTATION> Rotating group O2CH2CH3 by     127.1450983887506     
Qu        637 E=      -67.0188036989 steps=  284 RMS= 0.54881E-04 Markov E=    -64.06959608     t=       88.9
 GROUPROTATION> Rotating group COO by     81.04817155424983     
 GROUPROTATION> Rotating group NH2 by     161.4719640624412     
 GROUPROTATION> Rotating group CH2CH32 by    -62.87546467933373     
Qu        638 E=      -66.3207391328 steps=  259 RMS= 0.38193E-04 Markov E=    -67.01880370     t=       89.1
 GROUPROTATION> Rotating group CH2CH31 by     136.5331740655383     
Qu        639 E=      -66.4570583162 steps=  208 RMS= 0.21461E-04 Markov E=    -66.32073913     t=       89.2
 GROUPROTATION> Rotating group NH2 by     141.8795448664563     
 GROUPROTATION> Rotating group CH2CH32 by     168.8722198402407     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.7437980699056     
Qu        640 E=      -67.3979669985 steps=  245 RMS= 0.52485E-04 Markov E=    -66.45705832     t=       89.3
 GROUPROTATION> Rotating group COO by    -112.0959735168064     
 GROUPROTATION> Rotating group CH2CH32 by     153.8646354416190     
Qu        641 E=      -66.4827165119 steps=  234 RMS= 0.61332E-04 Markov E=    -67.39796700     t=       89.5
 GROUPROTATION> Rotating group COO by     134.3378865016172     
 GROUPROTATION> Rotating group NH2 by    -153.8458091792322     
 GROUPROTATION> Rotating group O2CH2CH3 by     131.9631374959402     
Qu        642 E=      -64.8018953877 steps=  220 RMS= 0.37566E-04 Markov E=    -67.39796700     t=       89.6
 GROUPROTATION> Rotating group AMIDE by     53.22833601039865     
 GROUPROTATION> Rotating group CH2CH31 by    -84.63654315115771     
 GROUPROTATION> Rotating group O2CH2CH3 by    -30.02076784105532     
Qu        643 E=      -66.0394693238 steps=  247 RMS= 0.63078E-04 Markov E=    -67.39796700     t=       89.7
 GROUPROTATION> Rotating group NH2 by    -53.90122967254388     
Qu        644 E=      -67.3979669932 steps=  211 RMS= 0.90320E-04 Markov E=    -67.39796700     t=       89.8
 GROUPROTATION> Rotating group NH2 by    -109.4785100095904     
 GROUPROTATION> Rotating group AMIDE by    -17.58215886401210     
 GROUPROTATION> Rotating group CH2CH31 by     93.50245233294210     
 GROUPROTATION> Rotating group CH2CH32 by    -40.66881731895443     
 GROUPROTATION> Rotating group 2CH2CH3 by     149.7812740275884     
Qu        645 E=      -55.7646748506 steps=  230 RMS= 0.65475E-04 Markov E=    -67.39796699     t=       90.0
 GROUPROTATION> Rotating group COO by    -103.1411249696529     
 GROUPROTATION> Rotating group NH2 by     10.79449571662444     
 GROUPROTATION> Rotating group CH2CH31 by     24.26037007118819     
 GROUPROTATION> Rotating group CH2CH32 by     4.301631212390316     
Qu        646 E=      -67.3979665079 steps=  232 RMS= 0.80728E-04 Markov E=    -67.39796699     t=       90.1
 GROUPROTATION> Rotating group O2CH2CH3 by    -125.7025563986901     
Qu        647 E=      -66.7792600431 steps=  261 RMS= 0.44656E-04 Markov E=    -67.39796651     t=       90.2
 GROUPROTATION> Rotating group CH2CH31 by     61.27970700993565     
Qu        648 E=      -66.7792600430 steps=  246 RMS= 0.54800E-04 Markov E=    -66.77926004     t=       90.4
 GROUPROTATION> Rotating group COO by     46.88485577529782     
Qu        649 E=      -66.7792600285 steps=  212 RMS= 0.95210E-04 Markov E=    -66.77926004     t=       90.5
 GROUPROTATION> Rotating group CH2CH31 by     92.28656919370779     
 GROUPROTATION> Rotating group CH2CH32 by     62.70114969654498     
Qu        650 E=      -68.3789789407 steps=  240 RMS= 0.44298E-04 Markov E=    -66.77926003     t=       90.6
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 NH2 by     120.5030339063564     
 GROUPROTATION> Rotating group AMIDE by    -32.46273521933183     
 GROUPROTATION> Rotating group CH2CH32 by     64.99369293282149     
Qu        651 E=      -66.7417248866 steps=  237 RMS= 0.88071E-04 Markov E=    -68.37897894     t=       90.7
 GROUPROTATION> Rotating group CH2CH31 by     53.80406667330085     
 GROUPROTATION> Rotating group CH2CH32 by    -115.3695268199458     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.3312708753743     
 GROUPROTATION> Rotating group O2CH2CH3 by    -36.03895109636531     
Qu        652 E=      -62.4739140570 steps=  303 RMS= 0.97151E-04 Markov E=    -66.74172489     t=       90.9
 GROUPROTATION> Rotating group NH2 by    -139.9918372452790     
 GROUPROTATION> Rotating group O2CH2CH3 by     78.95987468646256     
Qu        653 E=      -65.5945105115 steps=  286 RMS= 0.38808E-04 Markov E=    -66.74172489     t=       91.1
 GROUPROTATION> Rotating group COO by    -127.5325895632537     
 GROUPROTATION> Rotating group NH2 by     156.2548819044733     
 GROUPROTATION> Rotating group 2CH2CH3 by    -8.730642248617926     
Qu        654 E=      -65.4411447037 steps=  251 RMS= 0.74430E-04 Markov E=    -65.59451051     t=       91.2
 GROUPROTATION> Rotating group NH2 by     94.82660954400995     
 GROUPROTATION> Rotating group CH2CH31 by     47.56438572822274     
 GROUPROTATION> Rotating group CH2CH32 by    -133.5606470164278     
Qu        655 E=      -64.6814488855 steps=  229 RMS= 0.81451E-04 Markov E=    -65.44114470     t=       91.4
 GROUPROTATION> Rotating group COO by    -135.3203898772188     
 GROUPROTATION> Rotating group NH2 by    -78.92928105354768     
 GROUPROTATION> Rotating group CH2CH32 by     91.63075439428302     
Qu        656 E=      -65.4411444870 steps=  230 RMS= 0.53812E-04 Markov E=    -64.68144889     t=       91.5
Qu        657 E=      -65.4411444870 steps=    0 RMS= 0.53812E-04 Markov E=    -65.44114449     t=       91.5
 GROUPROTATION> Rotating group O2CH2CH3 by    -51.84577471061486     
Qu        658 E=      -65.4411444858 steps=  248 RMS= 0.93399E-04 Markov E=    -65.44114449     t=       91.6
 GROUPROTATION> Rotating group NH2 by    -163.1884650937637     
 GROUPROTATION> Rotating group CH2CH31 by    -79.43649893067055     
 GROUPROTATION> Rotating group 2CH2CH3 by     56.57129150194412     
Qu        659 E=      -66.3213290607 steps=  240 RMS= 0.61653E-04 Markov E=    -65.44114449     t=       91.7
 GROUPROTATION> Rotating group COO by     111.1709610731102     
 GROUPROTATION> Rotating group NH2 by    -118.6831964129931     
 GROUPROTATION> Rotating group CH2CH32 by    -3.557698017591548     
 GROUPROTATION> Rotating group 2CH2CH3 by    -153.8253143401286     
Qu        660 E=      -65.3489762905 steps=  266 RMS= 0.82978E-04 Markov E=    -66.32132906     t=       91.9
 GROUPROTATION> Rotating group NH2 by     76.73774232484416     
 GROUPROTATION> Rotating group O2CH2CH3 by    -168.4926549829682     
Qu        661 E=      -65.2133352910 steps=  291 RMS= 0.88283E-04 Markov E=    -65.34897629     t=       92.1
 GROUPROTATION> Rotating group COO by     154.3431595636733     
 GROUPROTATION> Rotating group NH2 by    -133.3948217819781     
 GROUPROTATION> Rotating group 2CH2CH3 by     88.76129683611499     
Qu        662 E=      -62.7894094131 steps=  243 RMS= 0.73743E-04 Markov E=    -65.21333529     t=       92.2
 GROUPROTATION> Rotating group COO by     167.4127969426613     
 GROUPROTATION> Rotating group NH2 by    -105.9397103126143     
 GROUPROTATION> Rotating group AMIDE by     53.93954078265138     
 GROUPROTATION> Rotating group CH2CH31 by    -42.41282344012584     
Qu        663 E=      -63.8050055440 steps=  246 RMS= 0.36037E-04 Markov E=    -65.21333529     t=       92.3
 GROUPROTATION> Rotating group COO by    -79.88932169452208     
 GROUPROTATION> Rotating group NH2 by     59.64611151271476     
 GROUPROTATION> Rotating group CH2CH31 by    -108.7870332109054     
 GROUPROTATION> Rotating group 2CH2CH3 by    -138.2348008342674     
Qu        664 E=      -55.6780823797 steps=  238 RMS= 0.98779E-04 Markov E=    -65.21333529     t=       92.5
 GROUPROTATION> Rotating group AMIDE by    -90.07888875264641     
Qu        665 E=      -62.1784418607 steps=  227 RMS= 0.84984E-04 Markov E=    -65.21333529     t=       92.6
 GROUPROTATION> Rotating group COO by    -106.5480727980465     
Qu        666 E=      -65.2133344443 steps=  212 RMS= 0.67686E-04 Markov E=    -65.21333529     t=       92.7
 GROUPROTATION> Rotating group NH2 by     84.36681522400704     
 GROUPROTATION> Rotating group AMIDE by    -109.6447201054861     
Qu        667 E=      -62.5224413388 steps=  208 RMS= 0.72038E-04 Markov E=    -65.21333444     t=       92.8
 GROUPROTATION> Rotating group COO by    -73.84417462665196     
 GROUPROTATION> Rotating group NH2 by    -105.8555305912971     
 GROUPROTATION> Rotating group AMIDE by     9.867457725246958     
 GROUPROTATION> Rotating group 2CH2CH3 by     135.5788469455920     
Qu        668 E=      -60.0660335051 steps=  195 RMS= 0.67591E-04 Markov E=    -65.21333444     t=       92.9
 GROUPROTATION> Rotating group NH2 by     10.74616579095390     
 GROUPROTATION> Rotating group CH2CH32 by    -177.0741157400512     
 GROUPROTATION> Rotating group 2CH2CH3 by     18.26669363749472     
Qu        669 E=      -66.2238698976 steps=  226 RMS= 0.26426E-04 Markov E=    -65.21333444     t=       93.1
 GROUPROTATION> Rotating group COO by     123.2533056993018     
 GROUPROTATION> Rotating group NH2 by     177.1425020270342     
 GROUPROTATION> Rotating group AMIDE by     32.00032197045810     
 GROUPROTATION> Rotating group CH2CH31 by    -125.9810638126125     
 GROUPROTATION> Rotating group O2CH2CH3 by    -108.7488874716624     
Qu        670 E=      -65.3581769441 steps=  235 RMS= 0.89348E-04 Markov E=    -66.22386990     t=       93.2
 GROUPROTATION> Rotating group CH2CH31 by    -167.6745655077675     
 GROUPROTATION> Rotating group O2CH2CH3 by     20.73084315753622     
Qu        671 E=      -63.1876578813 steps=  210 RMS= 0.52099E-04 Markov E=    -65.35817694     t=       93.3
 GROUPROTATION> Rotating group NH2 by     98.80268508955224     
Qu        672 E=      -64.7141318170 steps=  204 RMS= 0.69340E-04 Markov E=    -65.35817694     t=       93.4
 GROUPROTATION> Rotating group COO by     158.1965431301390     
 GROUPROTATION> Rotating group CH2CH31 by    -133.4114829575483     
 GROUPROTATION> Rotating group CH2CH32 by     114.0847697097304     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.94116922671327     
Qu        673 E=      -63.4210229682 steps=  263 RMS= 0.83359E-04 Markov E=    -64.71413182     t=       93.6
 GROUPROTATION> Rotating group NH2 by    -76.54202663470568     
 GROUPROTATION> Rotating group CH2CH31 by    -140.0233434063011     
 GROUPROTATION> Rotating group CH2CH32 by     140.0803011581175     
 GROUPROTATION> Rotating group 2CH2CH3 by     8.024123692828669     
Qu        674 E=      -64.0464199415 steps=  219 RMS= 0.98563E-04 Markov E=    -64.71413182     t=       93.7
 GROUPROTATION> Rotating group AMIDE by    -147.9014290795866     
 GROUPROTATION> Rotating group CH2CH31 by     106.4766852958236     
Qu        675 E=      -62.0960415006 steps=  253 RMS= 0.52305E-04 Markov E=    -64.04641994     t=       93.8
 GROUPROTATION> Rotating group COO by    -154.5319042395404     
 GROUPROTATION> Rotating group AMIDE by    -113.3530390867991     
Qu        676 E=      -63.6845024564 steps=  299 RMS= 0.66386E-04 Markov E=    -64.04641994     t=       94.0
Qu        677 E=      -63.6845024564 steps=    0 RMS= 0.66386E-04 Markov E=    -63.68450246     t=       94.0
 GROUPROTATION> Rotating group NH2 by    -11.96883909873184     
 GROUPROTATION> Rotating group CH2CH31 by    -87.76118273625993     
Qu        678 E=      -64.5445612593 steps=  226 RMS= 0.22320E-04 Markov E=    -63.68450246     t=       94.1
 GROUPROTATION> Rotating group CH2CH32 by     101.7513787880761     
 GROUPROTATION> Rotating group 2CH2CH3 by     12.33233393491178     
Qu        679 E=      -64.5721511236 steps=  212 RMS= 0.50117E-04 Markov E=    -64.54456126     t=       94.3
 GROUPROTATION> Rotating group COO by     77.56011690335311     
 GROUPROTATION> Rotating group NH2 by     48.53019579158825     
 GROUPROTATION> Rotating group AMIDE by     133.5100745528848     
 GROUPROTATION> Rotating group CH2CH32 by    -132.6705091949791     
Qu        680 E=      -65.6639971210 steps=  236 RMS= 0.83830E-04 Markov E=    -64.57215112     t=       94.4
 GROUPROTATION> Rotating group COO by     4.080571851449664     
 GROUPROTATION> Rotating group NH2 by     47.44062202555730     
 GROUPROTATION> Rotating group CH2CH32 by    -156.8828644995905     
Qu        681 E=      -66.7964189077 steps=  222 RMS= 0.47598E-04 Markov E=    -65.66399712     t=       94.5
 GROUPROTATION> Rotating group CH2CH31 by    0.7048202072463772     
 GROUPROTATION> Rotating group CH2CH32 by    -46.35694095485196     
Qu        682 E=      -66.7964188004 steps=  209 RMS= 0.94540E-04 Markov E=    -66.79641891     t=       94.6
 GROUPROTATION> Rotating group NH2 by     102.7385986432977     
 GROUPROTATION> Rotating group CH2CH32 by     4.486593590567232     
Qu        683 E=      -66.2312661060 steps=  207 RMS= 0.57470E-04 Markov E=    -66.79641880     t=       94.7
 GROUPROTATION> Rotating group COO by    -13.20352674963623     
 GROUPROTATION> Rotating group AMIDE by     35.08440383734155     
Qu        684 E=      -66.2312661642 steps=  230 RMS= 0.71581E-04 Markov E=    -66.23126611     t=       94.9
 GROUPROTATION> Rotating group NH2 by     168.4924893761263     
 GROUPROTATION> Rotating group CH2CH31 by     89.59730923750988     
 GROUPROTATION> Rotating group 2CH2CH3 by    -75.76415297422858     
Qu        685 E=      -63.8503490815 steps=  321 RMS= 0.76619E-04 Markov E=    -66.23126616     t=       95.1
 GROUPROTATION> Rotating group NH2 by     150.2321455539343     
 GROUPROTATION> Rotating group CH2CH31 by    -129.5147823625789     
 GROUPROTATION> Rotating group CH2CH32 by    -172.0088423855000     
 GROUPROTATION> Rotating group O2CH2CH3 by    -13.69140848423180     
Qu        686 E=      -64.2130680418 steps=  239 RMS= 0.37135E-04 Markov E=    -66.23126616     t=       95.2
 GROUPROTATION> Rotating group COO by     23.03370058923884     
 GROUPROTATION> Rotating group NH2 by    -29.02505092533441     
 GROUPROTATION> Rotating group AMIDE by     147.7967541756463     
Qu        687 E=      -61.9807749336 steps=  238 RMS= 0.52157E-04 Markov E=    -64.21306804     t=       95.3
 GROUPROTATION> Rotating group O2CH2CH3 by    -165.6465144357674     
Qu        688 E=      -63.7262615212 steps=  290 RMS= 0.31694E-04 Markov E=    -64.21306804     t=       95.5
 GROUPROTATION> Rotating group COO by    -126.6636470158403     
 GROUPROTATION> Rotating group NH2 by     59.87897273393894     
 GROUPROTATION> Rotating group AMIDE by     159.7630211235547     
 GROUPROTATION> Rotating group CH2CH32 by    -58.96796065264764     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.019845278624333     
Qu        689 E=      -61.3818129203 steps=  260 RMS= 0.44906E-04 Markov E=    -63.72626152     t=       95.6
 GROUPROTATION> Rotating group COO by    -113.8564433727012     
 GROUPROTATION> Rotating group NH2 by    -153.1717499499872     
 GROUPROTATION> Rotating group CH2CH31 by    -19.97573422190432     
 GROUPROTATION> Rotating group 2CH2CH3 by    -74.73499052356820     
Qu        690 E=      -60.2192712303 steps=  237 RMS= 0.81331E-04 Markov E=    -61.38181292     t=       95.8
 GROUPROTATION> Rotating group AMIDE by     20.90906174248861     
Qu        691 E=      -60.2192712179 steps=  216 RMS= 0.33030E-04 Markov E=    -60.21927123     t=       95.9
 GROUPROTATION> Rotating group COO by     25.80267275272190     
 GROUPROTATION> Rotating group AMIDE by     172.6510573930049     
Qu        692 E=      -64.0695953661 steps=  194 RMS= 0.88476E-04 Markov E=    -60.21927122     t=       96.0
 GROUPROTATION> Rotating group COO by    -39.21087607714679     
 GROUPROTATION> Rotating group AMIDE by     89.06323862934421     
 GROUPROTATION> Rotating group CH2CH31 by     58.86933385989617     
 GROUPROTATION> Rotating group O2CH2CH3 by     124.9695357073672     
Qu        693 E=      -64.8967902586 steps=  284 RMS= 0.98750E-04 Markov E=    -64.06959537     t=       96.2
 GROUPROTATION> Rotating group COO by    -143.9759452892571     
Qu        694 E=      -64.8967886672 steps=  195 RMS= 0.99223E-04 Markov E=    -64.89679026     t=       96.3
 GROUPROTATION> Rotating group COO by    -176.2174014821021     
 GROUPROTATION> Rotating group NH2 by    -56.98354032825007     
 GROUPROTATION> Rotating group AMIDE by    -1.666258295844596     
 GROUPROTATION> Rotating group O2CH2CH3 by    -5.705056961084534     
Qu        695 E=      -64.8967902616 steps=  227 RMS= 0.26984E-04 Markov E=    -64.89678867     t=       96.4
 GROUPROTATION> Rotating group COO by    -39.06086259311623     
 GROUPROTATION> Rotating group AMIDE by    -144.5079164371374     
 GROUPROTATION> Rotating group CH2CH32 by     90.66957622812089     
 GROUPROTATION> Rotating group O2CH2CH3 by    -38.67355291422270     
Qu        696 E=      -61.6888314257 steps=  251 RMS= 0.93395E-04 Markov E=    -64.89679026     t=       96.5
 GROUPROTATION> Rotating group COO by    -14.40312544232976     
 GROUPROTATION> Rotating group CH2CH31 by    -129.2171598079391     
 GROUPROTATION> Rotating group 2CH2CH3 by     27.56868551932965     
 GROUPROTATION> Rotating group O2CH2CH3 by     46.59575609311234     
Qu        697 E=      -66.3207387401 steps=  279 RMS= 0.45850E-04 Markov E=    -64.89679026     t=       96.7
 GROUPROTATION> Rotating group COO by    -91.29233710008911     
 GROUPROTATION> Rotating group AMIDE by    -36.22912767868412     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.5276355306295     
Qu        698 E=      -63.6824734262 steps=  320 RMS= 0.65731E-04 Markov E=    -66.32073874     t=       96.9
 GROUPROTATION> Rotating group COO by    -101.0221803248380     
 GROUPROTATION> Rotating group NH2 by    -165.2521885717958     
 GROUPROTATION> Rotating group AMIDE by     96.53979833285925     
 GROUPROTATION> Rotating group CH2CH31 by     157.3825575389296     
 GROUPROTATION> Rotating group CH2CH32 by     173.1018006030818     
 GROUPROTATION> Rotating group 2CH2CH3 by    -156.2181438061695     
 GROUPROTATION> Rotating group O2CH2CH3 by     146.0472989023860     
Qu        699 E=      -63.2170091260 steps=  276 RMS= 0.40639E-04 Markov E=    -63.68247343     t=       97.0
 GROUPROTATION> Rotating group COO by    -98.11276698988942     
 GROUPROTATION> Rotating group AMIDE by    -129.1187422915544     
 GROUPROTATION> Rotating group CH2CH32 by    -136.8980578732896     
Qu        700 E=      -62.5224421512 steps=  291 RMS= 0.33053E-04 Markov E=    -63.21700913     t=       97.2
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    -159.3846368527210     
 GROUPROTATION> Rotating group NH2 by    -97.80431843903128     
 GROUPROTATION> Rotating group CH2CH31 by     9.687552530441792     
Qu        701 E=      -62.9204573056 steps=  197 RMS= 0.52943E-04 Markov E=    -63.21700913     t=       97.3
 GROUPROTATION> Rotating group COO by    -73.93903513235884     
 GROUPROTATION> Rotating group AMIDE by     94.53868660741271     
 GROUPROTATION> Rotating group CH2CH31 by     113.1267887126368     
Qu        702 E=      -63.3091048740 steps=  257 RMS= 0.62140E-04 Markov E=    -62.92045731     t=       97.5
 GROUPROTATION> Rotating group COO by     140.8742037850123     
 GROUPROTATION> Rotating group NH2 by    -168.2454724276443     
 GROUPROTATION> Rotating group AMIDE by    -93.23316442872927     
 GROUPROTATION> Rotating group 2CH2CH3 by     44.61028756342836     
Qu        703 E=      -60.3528405160 steps=  254 RMS= 0.92199E-04 Markov E=    -63.30910487     t=       97.6
 GROUPROTATION> Rotating group COO by     151.0203753169866     
 GROUPROTATION> Rotating group NH2 by     159.0619897291504     
 GROUPROTATION> Rotating group AMIDE by    -104.8484137157123     
Qu        704 E=      -60.3528406172 steps=  229 RMS= 0.92469E-04 Markov E=    -63.30910487     t=       97.8
 GROUPROTATION> Rotating group COO by    -148.5455705668748     
 GROUPROTATION> Rotating group AMIDE by    -57.97173901600807     
 GROUPROTATION> Rotating group CH2CH31 by    -44.30146211419123     
Qu        705 E=      -66.2238698954 steps=  238 RMS= 0.95157E-04 Markov E=    -63.30910487     t=       97.9
 GROUPROTATION> Rotating group COO by    -109.8250277698058     
 GROUPROTATION> Rotating group NH2 by     61.46484188414794     
 GROUPROTATION> Rotating group CH2CH32 by     156.2295635018747     
Qu        706 E=      -65.2133353273 steps=  247 RMS= 0.56462E-04 Markov E=    -66.22386990     t=       98.0
 GROUPROTATION> Rotating group COO by    -140.2868703502122     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.44020343122119     
Qu        707 E=      -66.7792603983 steps=  317 RMS= 0.77784E-04 Markov E=    -66.22386990     t=       98.2
 GROUPROTATION> Rotating group COO by    -81.77967241800465     
 GROUPROTATION> Rotating group NH2 by     134.9219033007110     
 GROUPROTATION> Rotating group CH2CH32 by     109.9724091072788     
 GROUPROTATION> Rotating group 2CH2CH3 by    -107.3357942109402     
Qu        708 E=      -65.5405246689 steps=  286 RMS= 0.43782E-04 Markov E=    -66.77926040     t=       98.4
Qu        709 E=      -66.7792603983 steps=    0 RMS= 0.77784E-04 Markov E=    -66.77926040     t=       98.4
 GROUPROTATION> Rotating group COO by     52.06341440893260     
 GROUPROTATION> Rotating group NH2 by     81.72711415835565     
 GROUPROTATION> Rotating group AMIDE by    -144.7293300892054     
 GROUPROTATION> Rotating group CH2CH31 by    -6.843357958657021     
 GROUPROTATION> Rotating group CH2CH32 by     112.4651535716982     
 GROUPROTATION> Rotating group 2CH2CH3 by    -36.35340937096723     
Qu        710 E=      -65.2587018823 steps=  226 RMS= 0.69027E-04 Markov E=    -66.77926040     t=       98.5
 GROUPROTATION> Rotating group NH2 by    -39.14135239664329     
 GROUPROTATION> Rotating group CH2CH31 by    -176.0410021872096     
 GROUPROTATION> Rotating group 2CH2CH3 by    -55.80327795416468     
Qu        711 E=      -66.9138847717 steps=  279 RMS= 0.34176E-04 Markov E=    -66.77926040     t=       98.7
 GROUPROTATION> Rotating group NH2 by    -159.5056532372530     
 GROUPROTATION> Rotating group CH2CH31 by    -124.1987990417504     
 GROUPROTATION> Rotating group 2CH2CH3 by    -113.8856935098628     
Qu        712 E=      -56.6733266859 steps=  254 RMS= 0.60257E-04 Markov E=    -66.91388477     t=       98.8
 GROUPROTATION> Rotating group COO by     61.72351970836144     
 GROUPROTATION> Rotating group NH2 by    -172.7674415790792     
 GROUPROTATION> Rotating group AMIDE by     111.1363042237962     
 GROUPROTATION> Rotating group CH2CH32 by    -107.5707865800404     
 GROUPROTATION> Rotating group O2CH2CH3 by    -52.49318534834875     
Qu        713 E=      -63.9372663063 steps=  343 RMS= 0.56459E-04 Markov E=    -66.91388477     t=       99.0
 GROUPROTATION> Rotating group NH2 by    -140.7084113481119     
 GROUPROTATION> Rotating group AMIDE by     170.4096627915615     
 GROUPROTATION> Rotating group O2CH2CH3 by    -26.06953388964965     
Qu        714 E=      -63.4099481763 steps=  242 RMS= 0.81175E-04 Markov E=    -66.91388477     t=       99.1
 GROUPROTATION> Rotating group AMIDE by     86.76176266681135     
 GROUPROTATION> Rotating group CH2CH32 by     108.9009691104213     
Qu        715 E=      -66.3329554447 steps=  251 RMS= 0.76170E-04 Markov E=    -63.40994818     t=       99.3
 GROUPROTATION> Rotating group COO by    -82.19440870924679     
 GROUPROTATION> Rotating group NH2 by     44.42646893825666     
 GROUPROTATION> Rotating group CH2CH31 by    -133.6882096149035     
Qu        716 E=      -67.1538362145 steps=  243 RMS= 0.19007E-04 Markov E=    -66.33295544     t=       99.4
 GROUPROTATION> Rotating group COO by     20.11909939900582     
 GROUPROTATION> Rotating group AMIDE by     149.3782393832866     
 GROUPROTATION> Rotating group CH2CH31 by     28.16849677595338     
 GROUPROTATION> Rotating group 2CH2CH3 by    -149.9087113129164     
 GROUPROTATION> Rotating group O2CH2CH3 by     121.3165072272424     
Qu        717 E=      -59.1870538867 steps=  296 RMS= 0.79579E-04 Markov E=    -67.15383621     t=       99.6
 GROUPROTATION> Rotating group COO by     169.0456103548985     
 GROUPROTATION> Rotating group AMIDE by     49.67535305693745     
 GROUPROTATION> Rotating group CH2CH31 by     145.1155493269898     
Qu        718 E=      -66.3207387063 steps=  214 RMS= 0.46202E-04 Markov E=    -67.15383621     t=       99.7
 GROUPROTATION> Rotating group COO by     114.3609735138887     
 GROUPROTATION> Rotating group NH2 by     131.5877919218147     
 GROUPROTATION> Rotating group CH2CH31 by     136.1649867550761     
Qu        719 E=      -67.5412848003 steps=  238 RMS= 0.75631E-04 Markov E=    -66.32073871     t=       99.8
 GROUPROTATION> Rotating group COO by     164.1210964538901     
 GROUPROTATION> Rotating group NH2 by     99.27336744740070     
 GROUPROTATION> Rotating group AMIDE by     77.11475663585200     
 GROUPROTATION> Rotating group CH2CH31 by    -179.1992287962487     
Qu        720 E=      -67.7948991683 steps=  245 RMS= 0.80379E-04 Markov E=    -67.54128480     t=      100.0
 GROUPROTATION> Rotating group COO by     134.1866955405140     
 GROUPROTATION> Rotating group NH2 by    -27.43363918504659     
 GROUPROTATION> Rotating group CH2CH31 by     19.48103061713359     
 GROUPROTATION> Rotating group CH2CH32 by    -129.4679759261540     
 GROUPROTATION> Rotating group 2CH2CH3 by    -108.7001034893869     
 GROUPROTATION> Rotating group O2CH2CH3 by    -89.23309152754602     
Qu        721 E=      -61.8569446836 steps=  257 RMS= 0.59509E-04 Markov E=    -67.79489917     t=      100.1
 GROUPROTATION> Rotating group NH2 by     153.8681485448505     
 GROUPROTATION> Rotating group CH2CH31 by    -130.8026416831973     
Qu        722 E=      -66.4570579561 steps=  239 RMS= 0.63477E-04 Markov E=    -67.79489917     t=      100.2
Qu        723 E=      -66.4570579561 steps=    0 RMS= 0.63477E-04 Markov E=    -66.45705796     t=      100.2
 GROUPROTATION> Rotating group COO by    -170.9762389103082     
 GROUPROTATION> Rotating group CH2CH32 by    -118.5678259543881     
Qu        724 E=      -65.6762862931 steps=  201 RMS= 0.95266E-04 Markov E=    -66.45705796     t=      100.4
 GROUPROTATION> Rotating group COO by    -41.14329782104102     
 GROUPROTATION> Rotating group AMIDE by    -60.14689267746427     
 GROUPROTATION> Rotating group CH2CH32 by    -89.79743844353327     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.95638963976420     
Qu        725 E=      -64.8018954205 steps=  235 RMS= 0.76020E-04 Markov E=    -66.45705796     t=      100.5
 GROUPROTATION> Rotating group NH2 by    -103.6173258961855     
 GROUPROTATION> Rotating group CH2CH31 by    -173.6792982415133     
 GROUPROTATION> Rotating group CH2CH32 by    -33.19138359217884     
Qu        726 E=      -67.0188032461 steps=  244 RMS= 0.99759E-04 Markov E=    -66.45705796     t=      100.6
 GROUPROTATION> Rotating group AMIDE by    -90.38356780967267     
 GROUPROTATION> Rotating group CH2CH31 by     148.0564491635193     
 GROUPROTATION> Rotating group CH2CH32 by     97.95659764856879     
Qu        727 E=      -66.0157138323 steps=  277 RMS= 0.48028E-04 Markov E=    -67.01880325     t=      100.8
 GROUPROTATION> Rotating group NH2 by    -38.70057955504889     
 GROUPROTATION> Rotating group AMIDE by    -84.83027553349572     
Qu        728 E=      -67.0188034720 steps=  275 RMS= 0.28816E-04 Markov E=    -67.01880325     t=      100.9
 GROUPROTATION> Rotating group COO by     162.3430397168369     
 GROUPROTATION> Rotating group NH2 by    -85.26459089493258     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.70943476012991     
Qu        729 E=      -65.8033268985 steps=  297 RMS= 0.79984E-04 Markov E=    -67.01880347     t=      101.1
 GROUPROTATION> Rotating group COO by    -16.91386708141895     
 GROUPROTATION> Rotating group NH2 by   -0.8961131617378548     
 GROUPROTATION> Rotating group 2CH2CH3 by    -75.65303997439133     
Qu        730 E=      -67.5682017810 steps=  253 RMS= 0.37741E-04 Markov E=    -65.80332690     t=      101.2
 GROUPROTATION> Rotating group NH2 by     79.30520453698691     
 GROUPROTATION> Rotating group AMIDE by    -108.8148754043382     
 GROUPROTATION> Rotating group CH2CH31 by     48.95159065365565     
 GROUPROTATION> Rotating group O2CH2CH3 by     16.88494170374296     
Qu        731 E=      -65.2587019255 steps=  294 RMS= 0.97764E-04 Markov E=    -67.56820178     t=      101.4
 GROUPROTATION> Rotating group COO by     98.71140961026238     
 GROUPROTATION> Rotating group NH2 by     153.2492010227107     
 GROUPROTATION> Rotating group O2CH2CH3 by   -0.2829351468302810     
Qu        732 E=      -64.0081646458 steps=  224 RMS= 0.90940E-04 Markov E=    -65.25870193     t=      101.5
 GROUPROTATION> Rotating group COO by     6.982350585340535     
 GROUPROTATION> Rotating group CH2CH32 by    -98.85002391819329     
Qu        733 E=      -64.5087494476 steps=  213 RMS= 0.92923E-04 Markov E=    -65.25870193     t=      101.7
 GROUPROTATION> Rotating group COO by    -79.74889584272215     
 GROUPROTATION> Rotating group NH2 by    -27.60833729355340     
 GROUPROTATION> Rotating group AMIDE by     35.56174781762590     
 GROUPROTATION> Rotating group CH2CH31 by     64.96332865284415     
 GROUPROTATION> Rotating group O2CH2CH3 by    -34.73470205384830     
Qu        734 E=      -66.1531490578 steps=  279 RMS= 0.76687E-04 Markov E=    -65.25870193     t=      101.8
 GROUPROTATION> Rotating group COO by     43.99288029486623     
 GROUPROTATION> Rotating group NH2 by     112.1642621285197     
 GROUPROTATION> Rotating group CH2CH31 by     146.9574497503426     
 GROUPROTATION> Rotating group CH2CH32 by     34.58543567431382     
 GROUPROTATION> Rotating group O2CH2CH3 by     117.3658782638381     
Qu        735 E=      -62.4577739070 steps=  241 RMS= 0.57305E-04 Markov E=    -66.15314906     t=      102.0
 GROUPROTATION> Rotating group NH2 by     147.0962491119877     
 GROUPROTATION> Rotating group CH2CH32 by     89.28513724895515     
 GROUPROTATION> Rotating group 2CH2CH3 by     93.60229409540852     
 GROUPROTATION> Rotating group O2CH2CH3 by     14.16825266704913     
Qu        736 E=      -62.4478558033 steps=  246 RMS= 0.91892E-04 Markov E=    -66.15314906     t=      102.1
 GROUPROTATION> Rotating group O2CH2CH3 by    -67.76604600487525     
Qu        737 E=      -66.1531490592 steps=  260 RMS= 0.68351E-04 Markov E=    -66.15314906     t=      102.2
 GROUPROTATION> Rotating group COO by    -148.4010179533531     
 GROUPROTATION> Rotating group NH2 by    -152.4372076516722     
 GROUPROTATION> Rotating group AMIDE by     36.01259223876946     
 GROUPROTATION> Rotating group CH2CH32 by     91.73530004702324     
Qu        738 E=      -64.9976991533 steps=  235 RMS= 0.47480E-04 Markov E=    -66.15314906     t=      102.4
 GROUPROTATION> Rotating group COO by     161.6328127918338     
 GROUPROTATION> Rotating group O2CH2CH3 by    -119.8988685310924     
Qu        739 E=      -62.4408705530 steps=  227 RMS= 0.61109E-04 Markov E=    -66.15314906     t=      102.5
 GROUPROTATION> Rotating group COO by    -10.36136548181115     
 GROUPROTATION> Rotating group NH2 by     107.2488687340814     
 GROUPROTATION> Rotating group AMIDE by    -156.5223891106424     
 GROUPROTATION> Rotating group CH2CH32 by     18.75286026114667     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.6478397399248     
Qu        740 E=      -63.4210234719 steps=  305 RMS= 0.57752E-04 Markov E=    -66.15314906     t=      102.7
 GROUPROTATION> Rotating group AMIDE by     126.0991145061968     
Qu        741 E=      -62.5213321764 steps=  330 RMS= 0.90799E-04 Markov E=    -63.42102347     t=      102.9
 GROUPROTATION> Rotating group COO by     70.61741184768415     
 GROUPROTATION> Rotating group NH2 by     85.77680498554685     
 GROUPROTATION> Rotating group CH2CH31 by     175.3336955124450     
 GROUPROTATION> Rotating group CH2CH32 by     32.28804378071874     
Qu        742 E=      -64.1646394886 steps=  288 RMS= 0.48446E-04 Markov E=    -63.42102347     t=      103.0
 GROUPROTATION> Rotating group COO by     140.1344689060043     
 GROUPROTATION> Rotating group NH2 by    -43.39941159072021     
 GROUPROTATION> Rotating group AMIDE by    -124.1980233073445     
 GROUPROTATION> Rotating group CH2CH31 by     6.116990234069402     
Qu        743 E=      -61.7894940083 steps=  233 RMS= 0.75473E-04 Markov E=    -64.16463949     t=      103.2
 GROUPROTATION> Rotating group COO by    -43.45317070309559     
 GROUPROTATION> Rotating group CH2CH31 by    -55.55454849704753     
Qu        744 E=      -64.2130685004 steps=  239 RMS= 0.60655E-04 Markov E=    -64.16463949     t=      103.3
 GROUPROTATION> Rotating group COO by    -142.6981796796468     
Qu        745 E=      -64.2130680256 steps=  221 RMS= 0.24153E-04 Markov E=    -64.21306850     t=      103.4
 GROUPROTATION> Rotating group COO by    -133.1385611315204     
 GROUPROTATION> Rotating group NH2 by    -67.49258115971455     
 GROUPROTATION> Rotating group CH2CH32 by     171.8649133917157     
Qu        746 E=      -64.9982474991 steps=  244 RMS= 0.29475E-04 Markov E=    -64.21306803     t=      103.6
 GROUPROTATION> Rotating group COO by    -3.640068009319161     
 GROUPROTATION> Rotating group 2CH2CH3 by     75.69958880176334     
Qu        747 E=      -64.7141320988 steps=  239 RMS= 0.91039E-04 Markov E=    -64.99824750     t=      103.7
 GROUPROTATION> Rotating group AMIDE by     158.1742608963578     
 GROUPROTATION> Rotating group CH2CH32 by    -80.63774476473498     
Qu        748 E=      -60.7444006631 steps=  277 RMS= 0.69214E-04 Markov E=    -64.71413210     t=      103.8
 GROUPROTATION> Rotating group COO by     117.7156052855146     
 GROUPROTATION> Rotating group O2CH2CH3 by     2.362170570146134     
Qu        749 E=      -64.7141316131 steps=  220 RMS= 0.74407E-04 Markov E=    -64.71413210     t=      104.0
 GROUPROTATION> Rotating group COO by     64.52233792684390     
 GROUPROTATION> Rotating group NH2 by    -75.92062938181596     
 GROUPROTATION> Rotating group AMIDE by    -147.7053489821560     
Qu        750 E=      -63.8008431732 steps=  283 RMS= 0.80905E-04 Markov E=    -64.71413161     t=      104.1
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 CH2CH31 by    -131.9435388694999     
 GROUPROTATION> Rotating group O2CH2CH3 by    -39.14186475090271     
Qu        751 E=      -61.6007546099 steps=  237 RMS= 0.78505E-04 Markov E=    -63.80084317     t=      104.3
 GROUPROTATION> Rotating group COO by     13.73394086571578     
 GROUPROTATION> Rotating group NH2 by    -53.80658495924774     
 GROUPROTATION> Rotating group AMIDE by     20.25326223321817     
 GROUPROTATION> Rotating group 2CH2CH3 by     124.7547077789292     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.0127426372991     
Qu        752 E=      -60.2416083594 steps=  304 RMS= 0.81542E-04 Markov E=    -63.80084317     t=      104.4
 GROUPROTATION> Rotating group NH2 by     162.9399646582428     
 GROUPROTATION> Rotating group 2CH2CH3 by     93.51496569273641     
 GROUPROTATION> Rotating group O2CH2CH3 by     66.75741282042701     
Qu        753 E=      -58.8050192425 steps=  301 RMS= 0.96281E-04 Markov E=    -63.80084317     t=      104.6
 GROUPROTATION> Rotating group COO by    -108.2406910395537     
 GROUPROTATION> Rotating group NH2 by     132.3976026324457     
Qu        754 E=      -62.6387013570 steps=  223 RMS= 0.41876E-04 Markov E=    -63.80084317     t=      104.7
 GROUPROTATION> Rotating group COO by    -169.4624852948648     
 GROUPROTATION> Rotating group AMIDE by     62.24727859386678     
 GROUPROTATION> Rotating group CH2CH31 by    -111.7266588106738     
 GROUPROTATION> Rotating group O2CH2CH3 by    -74.63155767949502     
Qu        755 E=      -61.7881307334 steps=  326 RMS= 0.58866E-04 Markov E=    -62.63870136     t=      104.9
 GROUPROTATION> Rotating group NH2 by    -104.2964706367617     
 GROUPROTATION> Rotating group CH2CH31 by     161.6542220298632     
Qu        756 E=      -65.0397016511 steps=  226 RMS= 0.77894E-04 Markov E=    -62.63870136     t=      105.1
 GROUPROTATION> Rotating group NH2 by     12.91195023386848     
 GROUPROTATION> Rotating group CH2CH31 by     55.54590636047989     
 GROUPROTATION> Rotating group CH2CH32 by     123.6074715446324     
 GROUPROTATION> Rotating group 2CH2CH3 by    -151.9250650524251     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.06977120740925     
Qu        757 E=      -63.9035975769 steps=  272 RMS= 0.43660E-04 Markov E=    -65.03970165     t=      105.2
 GROUPROTATION> Rotating group COO by     134.4641946540438     
 GROUPROTATION> Rotating group NH2 by    -28.59030507741216     
 GROUPROTATION> Rotating group CH2CH31 by     38.21913158918429     
Qu        758 E=      -65.2587015147 steps=  228 RMS= 0.62202E-04 Markov E=    -63.90359758     t=      105.3
 GROUPROTATION> Rotating group COO by     116.4916243760613     
 GROUPROTATION> Rotating group O2CH2CH3 by    -134.4964360669404     
Qu        759 E=      -59.6827523842 steps=  267 RMS= 0.85954E-04 Markov E=    -65.25870151     t=      105.5
 GROUPROTATION> Rotating group COO by    -42.88005740884076     
 GROUPROTATION> Rotating group NH2 by    -101.8652341871245     
 GROUPROTATION> Rotating group AMIDE by     178.4564094231964     
 GROUPROTATION> Rotating group CH2CH31 by     161.3162048866692     
Qu        760 E=      -68.3789788152 steps=  237 RMS= 0.83422E-04 Markov E=    -65.25870151     t=      105.6
 GROUPROTATION> Rotating group NH2 by    -61.69837872873418     
 GROUPROTATION> Rotating group CH2CH31 by    -173.1834110012170     
 GROUPROTATION> Rotating group CH2CH32 by     108.7694082152264     
Qu        761 E=      -65.0784126198 steps=  247 RMS= 0.55035E-04 Markov E=    -68.37897882     t=      105.8
 GROUPROTATION> Rotating group AMIDE by     101.3287454306685     
 GROUPROTATION> Rotating group CH2CH31 by    -129.9510938811986     
 GROUPROTATION> Rotating group CH2CH32 by    -61.06505699284705     
Qu        762 E=      -67.5412842484 steps=  243 RMS= 0.85572E-04 Markov E=    -68.37897882     t=      105.9
 GROUPROTATION> Rotating group COO by    -81.54293422415826     
 GROUPROTATION> Rotating group NH2 by    -143.5138211916600     
 GROUPROTATION> Rotating group CH2CH32 by     18.30386513439477     
 GROUPROTATION> Rotating group 2CH2CH3 by     99.75203154835890     
Qu        763 E=      -65.2742609582 steps=  273 RMS= 0.62597E-04 Markov E=    -67.54128425     t=      106.1
 GROUPROTATION> Rotating group COO by    -16.00071013926340     
 GROUPROTATION> Rotating group CH2CH32 by    -124.1700356321875     
 GROUPROTATION> Rotating group 2CH2CH3 by     102.7163676457275     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.6713729919844     
Qu        764 E=      -64.6259361428 steps=  239 RMS= 0.42837E-04 Markov E=    -67.54128425     t=      106.2
 GROUPROTATION> Rotating group COO by    -89.20132925434585     
 GROUPROTATION> Rotating group NH2 by    -116.2551459604035     
Qu        765 E=      -66.4570583393 steps=  302 RMS= 0.19810E-04 Markov E=    -67.54128425     t=      106.4
 GROUPROTATION> Rotating group AMIDE by     31.19278025405747     
 GROUPROTATION> Rotating group CH2CH31 by    -93.29475509130900     
Qu        766 E=      -66.3207391325 steps=  229 RMS= 0.62929E-04 Markov E=    -66.45705834     t=      106.5
 GROUPROTATION> Rotating group COO by     96.98012535814267     
 GROUPROTATION> Rotating group CH2CH31 by     113.1162828069809     
Qu        767 E=      -66.4570578694 steps=  230 RMS= 0.55052E-04 Markov E=    -66.32073913     t=      106.6
 GROUPROTATION> Rotating group COO by    -29.48284472997175     
Qu        768 E=      -66.4570578585 steps=  204 RMS= 0.92584E-04 Markov E=    -66.45705787     t=      106.7
 GROUPROTATION> Rotating group COO by    -165.6825925550570     
 GROUPROTATION> Rotating group NH2 by     173.0798551827624     
 GROUPROTATION> Rotating group CH2CH32 by    -177.3585901620616     
 GROUPROTATION> Rotating group 2CH2CH3 by    -158.2781928124668     
Qu        769 E=      -62.1172544583 steps=  252 RMS= 0.41630E-04 Markov E=    -66.45705786     t=      106.9
 GROUPROTATION> Rotating group COO by     25.66842946569350     
 GROUPROTATION> Rotating group NH2 by     136.8001006446114     
 GROUPROTATION> Rotating group CH2CH31 by    -19.61526425432535     
 GROUPROTATION> Rotating group CH2CH32 by    -89.62824349672138     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.9054989291367     
Qu        770 E=      -62.4798801569 steps=  238 RMS= 0.61766E-04 Markov E=    -66.45705786     t=      107.0
 GROUPROTATION> Rotating group COO by    -170.6277541990411     
 GROUPROTATION> Rotating group AMIDE by     41.20066296110398     
 GROUPROTATION> Rotating group CH2CH31 by    -11.02237198625039     
Qu        771 E=      -66.4570583279 steps=  224 RMS= 0.45620E-04 Markov E=    -66.45705786     t=      107.1
 GROUPROTATION> Rotating group COO by     56.60470895129183     
 GROUPROTATION> Rotating group AMIDE by    -173.2792634484949     
 GROUPROTATION> Rotating group CH2CH32 by    -128.2309865145119     
Qu        772 E=      -63.2830793385 steps=  217 RMS= 0.72725E-04 Markov E=    -66.45705833     t=      107.3
 GROUPROTATION> Rotating group CH2CH31 by    -170.4852728661373     
 GROUPROTATION> Rotating group CH2CH32 by     168.3533812163956     
Qu        773 E=      -63.6769186326 steps=  272 RMS= 0.46339E-04 Markov E=    -66.45705833     t=      107.4
 GROUPROTATION> Rotating group COO by    -30.48941948232342     
 GROUPROTATION> Rotating group O2CH2CH3 by     132.7770784845672     
Qu        774 E=      -65.2742614968 steps=  280 RMS= 0.90176E-04 Markov E=    -66.45705833     t=      107.6
 GROUPROTATION> Rotating group NH2 by     25.25431081037613     
 GROUPROTATION> Rotating group AMIDE by     122.5640202796004     
 GROUPROTATION> Rotating group O2CH2CH3 by    -93.95848117927325     
Qu        775 E=      -64.0081652430 steps=  265 RMS= 0.27284E-04 Markov E=    -65.27426150     t=      107.7
 GROUPROTATION> Rotating group COO by    -54.14216469950869     
 GROUPROTATION> Rotating group NH2 by     42.35011063589907     
 GROUPROTATION> Rotating group AMIDE by    -145.6727729916846     
 GROUPROTATION> Rotating group CH2CH32 by    -71.68163396461325     
Qu        776 E=      -63.8704543281 steps=  233 RMS= 0.49639E-04 Markov E=    -65.27426150     t=      107.8
 GROUPROTATION> Rotating group COO by    -48.72333096481766     
 GROUPROTATION> Rotating group NH2 by     68.88069151042409     
 GROUPROTATION> Rotating group CH2CH32 by    -173.6859838015277     
 GROUPROTATION> Rotating group 2CH2CH3 by     56.95530285345170     
 GROUPROTATION> Rotating group O2CH2CH3 by    -39.18475771863341     
Qu        777 E=      -64.4612849600 steps=  248 RMS= 0.75989E-04 Markov E=    -63.87045433     t=      108.0
 GROUPROTATION> Rotating group COO by    -27.33903361476518     
 GROUPROTATION> Rotating group NH2 by    -77.92427219873893     
 GROUPROTATION> Rotating group CH2CH32 by    -80.26266705012218     
 GROUPROTATION> Rotating group 2CH2CH3 by     179.2162036038997     
Qu        778 E=      -61.6838713462 steps=  309 RMS= 0.74186E-04 Markov E=    -64.46128496     t=      108.2
 GROUPROTATION> Rotating group COO by    -51.53797116284021     
 GROUPROTATION> Rotating group NH2 by    -115.9859248999912     
 GROUPROTATION> Rotating group CH2CH31 by    -48.74240842850819     
 GROUPROTATION> Rotating group 2CH2CH3 by    -48.79583552766999     
 GROUPROTATION> Rotating group O2CH2CH3 by    -23.64563837290293     
Qu        779 E=      -61.6970950541 steps=  244 RMS= 0.44535E-04 Markov E=    -64.46128496     t=      108.3
 GROUPROTATION> Rotating group COO by     13.58125526356653     
 GROUPROTATION> Rotating group NH2 by    -62.15731886482271     
 GROUPROTATION> Rotating group CH2CH31 by    -66.72559003777923     
 GROUPROTATION> Rotating group O2CH2CH3 by    -77.29289179407863     
Qu        780 E=      -61.6970950947 steps=  286 RMS= 0.35134E-04 Markov E=    -64.46128496     t=      108.5
 GROUPROTATION> Rotating group AMIDE by     149.0508995319560     
 GROUPROTATION> Rotating group 2CH2CH3 by     23.71064145993486     
Qu        781 E=      -63.9212277665 steps=  233 RMS= 0.57903E-04 Markov E=    -61.69709509     t=      108.6
 GROUPROTATION> Rotating group NH2 by     49.95884133951304     
Qu        782 E=      -63.9212274992 steps=  195 RMS= 0.49078E-04 Markov E=    -63.92122777     t=      108.7
 GROUPROTATION> Rotating group NH2 by     36.73565662503736     
 GROUPROTATION> Rotating group CH2CH32 by     168.0075654439611     
Qu        783 E=      -65.6778335392 steps=  241 RMS= 0.48687E-04 Markov E=    -63.92122750     t=      108.8
 GROUPROTATION> Rotating group NH2 by     64.88716805237485     
 GROUPROTATION> Rotating group AMIDE by     69.03482343030844     
Qu        784 E=      -66.9138847625 steps=  248 RMS= 0.85628E-04 Markov E=    -65.67783354     t=      109.0
 GROUPROTATION> Rotating group NH2 by    -169.9505402202478     
 GROUPROTATION> Rotating group CH2CH32 by    -5.904034479177462     
 GROUPROTATION> Rotating group 2CH2CH3 by     80.16694005071035     
Qu        785 E=      -64.9982474985 steps=  274 RMS= 0.63858E-04 Markov E=    -66.91388476     t=      109.1
 GROUPROTATION> Rotating group NH2 by    -117.7957278661920     
 GROUPROTATION> Rotating group AMIDE by    -179.8321554619820     
 GROUPROTATION> Rotating group CH2CH31 by     5.774506855718333     
Qu        786 E=      -63.4099481768 steps=  228 RMS= 0.57117E-04 Markov E=    -66.91388476     t=      109.2
 GROUPROTATION> Rotating group COO by     78.09054503397148     
 GROUPROTATION> Rotating group AMIDE by    -107.6832980445130     
Qu        787 E=      -64.5501264281 steps=  249 RMS= 0.95668E-04 Markov E=    -66.91388476     t=      109.4
 GROUPROTATION> Rotating group COO by    -5.636245488224461     
 GROUPROTATION> Rotating group CH2CH32 by    -26.08613468069785     
 GROUPROTATION> Rotating group 2CH2CH3 by     130.6487802147109     
 GROUPROTATION> Rotating group O2CH2CH3 by    -163.6378076472820     
Qu        788 E=      -63.5920974528 steps=  260 RMS= 0.43497E-04 Markov E=    -66.91388476     t=      109.5
 GROUPROTATION> Rotating group COO by    -90.67428472611989     
 GROUPROTATION> Rotating group CH2CH32 by    -99.32171372671718     
 GROUPROTATION> Rotating group O2CH2CH3 by    -118.4361938474891     
Qu        789 E=      -63.4628423884 steps=  244 RMS= 0.42960E-04 Markov E=    -66.91388476     t=      109.7
 GROUPROTATION> Rotating group COO by    -29.72179633788050     
 GROUPROTATION> Rotating group CH2CH32 by    -8.854911048288100     
 GROUPROTATION> Rotating group O2CH2CH3 by     76.23967672165169     
Qu        790 E=      -66.9138847694 steps=  306 RMS= 0.86293E-04 Markov E=    -66.91388476     t=      109.8
 GROUPROTATION> Rotating group NH2 by     17.28035761225527     
 GROUPROTATION> Rotating group CH2CH32 by    -40.60543264400437     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.96432114407605     
Qu        791 E=      -65.3241907268 steps=  234 RMS= 0.53015E-04 Markov E=    -66.91388477     t=      110.0
 GROUPROTATION> Rotating group NH2 by     45.94461170602275     
 GROUPROTATION> Rotating group O2CH2CH3 by     139.3731233292317     
Qu        792 E=      -66.9138847718 steps=  272 RMS= 0.38463E-04 Markov E=    -65.32419073     t=      110.1
 GROUPROTATION> Rotating group COO by    -100.7235958298806     
 GROUPROTATION> Rotating group NH2 by     127.5941127240656     
 GROUPROTATION> Rotating group CH2CH32 by     131.0383195012944     
Qu        793 E=      -67.0188034710 steps=  250 RMS= 0.66248E-04 Markov E=    -66.91388477     t=      110.3
 GROUPROTATION> Rotating group COO by     119.0353013773055     
 GROUPROTATION> Rotating group AMIDE by     117.9213483758491     
 GROUPROTATION> Rotating group CH2CH32 by     151.1485408466569     
 GROUPROTATION> Rotating group O2CH2CH3 by    -47.12644874617992     
Qu        794 E=      -62.9125511303 steps=  286 RMS= 0.33327E-04 Markov E=    -67.01880347     t=      110.4
 GROUPROTATION> Rotating group COO by     154.0929759255839     
 GROUPROTATION> Rotating group NH2 by     159.6724936657967     
Qu        795 E=      -66.3207391327 steps=  235 RMS= 0.39375E-04 Markov E=    -67.01880347     t=      110.6
 GROUPROTATION> Rotating group COO by     112.9415964605217     
 GROUPROTATION> Rotating group NH2 by     58.15384863129731     
 GROUPROTATION> Rotating group CH2CH31 by     139.4215069749283     
 GROUPROTATION> Rotating group CH2CH32 by    -22.04262356144332     
Qu        796 E=      -67.5412845542 steps=  255 RMS= 0.37661E-04 Markov E=    -66.32073913     t=      110.7
 GROUPROTATION> Rotating group NH2 by    -14.75434945734773     
 GROUPROTATION> Rotating group 2CH2CH3 by     138.5425115971857     
Qu        797 E=      -64.9426963778 steps=  348 RMS= 0.78291E-04 Markov E=    -67.54128455     t=      110.9
 GROUPROTATION> Rotating group COO by     123.5054791421499     
 GROUPROTATION> Rotating group 2CH2CH3 by     24.52945834111888     
Qu        798 E=      -67.5412848695 steps=  231 RMS= 0.79234E-04 Markov E=    -67.54128455     t=      111.0
 GROUPROTATION> Rotating group COO by    -145.2142552018715     
 GROUPROTATION> Rotating group NH2 by     77.09254745134079     
 GROUPROTATION> Rotating group AMIDE by     78.63026148884674     
 GROUPROTATION> Rotating group CH2CH31 by    -128.6930056067971     
Qu        799 E=      -67.0188034718 steps=  254 RMS= 0.61806E-04 Markov E=    -67.54128487     t=      111.2
 GROUPROTATION> Rotating group NH2 by     108.0679325644550     
 GROUPROTATION> Rotating group CH2CH32 by     98.15816268447881     
Qu        800 E=      -66.0157141008 steps=  227 RMS= 0.27103E-04 Markov E=    -67.54128487     t=      111.3
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     13.49936500431672     
 GROUPROTATION> Rotating group O2CH2CH3 by    -133.6424552390484     
Qu        801 E=      -61.8791007390 steps=  317 RMS= 0.69851E-04 Markov E=    -67.54128487     t=      111.5
 GROUPROTATION> Rotating group CH2CH32 by     81.31861270014642     
Qu        802 E=      -66.4590481318 steps=  230 RMS= 0.24990E-04 Markov E=    -67.54128487     t=      111.7
 GROUPROTATION> Rotating group COO by     135.9696953558054     
 GROUPROTATION> Rotating group NH2 by     19.27985471379470     
Qu        803 E=      -66.4590473311 steps=  194 RMS= 0.96477E-04 Markov E=    -66.45904813     t=      111.8
 GROUPROTATION> Rotating group CH2CH32 by     77.61668778688993     
 GROUPROTATION> Rotating group 2CH2CH3 by     11.64021638580124     
Qu        804 E=      -66.7792600414 steps=  236 RMS= 0.83132E-04 Markov E=    -66.45904733     t=      111.9
 GROUPROTATION> Rotating group COO by     177.3560552445716     
 GROUPROTATION> Rotating group CH2CH31 by     42.91850776080551     
Qu        805 E=      -66.7792602577 steps=  220 RMS= 0.67104E-04 Markov E=    -66.77926004     t=      112.0
 GROUPROTATION> Rotating group AMIDE by     21.15753448066204     
 GROUPROTATION> Rotating group CH2CH31 by    -157.5445659397765     
 GROUPROTATION> Rotating group CH2CH32 by     2.393548083878052     
 GROUPROTATION> Rotating group 2CH2CH3 by     61.33362488542345     
 GROUPROTATION> Rotating group O2CH2CH3 by    -170.9672274648431     
Qu        806 E=      -65.3241907272 steps=  251 RMS= 0.48387E-04 Markov E=    -66.77926026     t=      112.2
 GROUPROTATION> Rotating group COO by    -77.57048837828120     
 GROUPROTATION> Rotating group NH2 by     94.94371979401724     
 GROUPROTATION> Rotating group 2CH2CH3 by     2.230127125581642     
Qu        807 E=      -66.3446718997 steps=  237 RMS= 0.21319E-04 Markov E=    -66.77926026     t=      112.3
 GROUPROTATION> Rotating group COO by     64.18476089127257     
 GROUPROTATION> Rotating group NH2 by     11.86546080003084     
 GROUPROTATION> Rotating group O2CH2CH3 by     170.2094380104943     
Qu        808 E=      -62.9035284643 steps=  229 RMS= 0.64452E-04 Markov E=    -66.34467190     t=      112.4
 GROUPROTATION> Rotating group NH2 by     49.36717302975403     
 GROUPROTATION> Rotating group CH2CH31 by    -156.7539526917574     
Qu        809 E=      -66.3909809094 steps=  249 RMS= 0.83805E-04 Markov E=    -66.34467190     t=      112.6
 GROUPROTATION> Rotating group COO by    -61.45004251615293     
 GROUPROTATION> Rotating group NH2 by     117.3303884851689     
 GROUPROTATION> Rotating group 2CH2CH3 by    -16.29361158610714     
 GROUPROTATION> Rotating group O2CH2CH3 by     45.08936953435498     
Qu        810 E=      -65.6952070803 steps=  236 RMS= 0.83845E-04 Markov E=    -66.39098091     t=      112.7
 GROUPROTATION> Rotating group CH2CH31 by     146.0723751237840     
Qu        811 E=      -65.6762868260 steps=  219 RMS= 0.55576E-04 Markov E=    -65.69520708     t=      112.8
 GROUPROTATION> Rotating group NH2 by     70.97113432945231     
 GROUPROTATION> Rotating group 2CH2CH3 by     112.4600061933401     
Qu        812 E=      -67.3979669163 steps=  280 RMS= 0.89731E-04 Markov E=    -65.67628683     t=      113.0
 GROUPROTATION> Rotating group NH2 by     134.2502554618360     
 GROUPROTATION> Rotating group AMIDE by    -22.93795476437323     
 GROUPROTATION> Rotating group CH2CH31 by     25.37706231079467     
Qu        813 E=      -66.7964192655 steps=  211 RMS= 0.98589E-04 Markov E=    -67.39796692     t=      113.1
 GROUPROTATION> Rotating group NH2 by    -173.2610178554589     
 GROUPROTATION> Rotating group CH2CH31 by     59.62388448594716     
 GROUPROTATION> Rotating group 2CH2CH3 by     85.79516314255625     
Qu        814 E=      -62.1172544568 steps=  278 RMS= 0.86413E-04 Markov E=    -66.79641927     t=      113.2
 GROUPROTATION> Rotating group COO by    -82.58098109160650     
 GROUPROTATION> Rotating group NH2 by    -110.8791458114481     
 GROUPROTATION> Rotating group CH2CH31 by    -22.43518076361061     
Qu        815 E=      -67.3979669851 steps=  232 RMS= 0.78305E-04 Markov E=    -66.79641927     t=      113.4
 GROUPROTATION> Rotating group COO by     136.2696146212998     
 GROUPROTATION> Rotating group NH2 by     71.43648935696540     
 GROUPROTATION> Rotating group AMIDE by    -70.08863820861076     
 GROUPROTATION> Rotating group CH2CH32 by    -32.15378879171490     
 GROUPROTATION> Rotating group 2CH2CH3 by     22.67498783381253     
Qu        816 E=      -66.7964189059 steps=  277 RMS= 0.96136E-04 Markov E=    -67.39796699     t=      113.5
 GROUPROTATION> Rotating group COO by     12.95715309000347     
 GROUPROTATION> Rotating group AMIDE by     148.1608581529929     
 GROUPROTATION> Rotating group CH2CH31 by     42.09404064979372     
 GROUPROTATION> Rotating group CH2CH32 by     34.71521267605365     
 GROUPROTATION> Rotating group 2CH2CH3 by     73.12585699208633     
Qu        817 E=      -60.1513131748 steps=  312 RMS= 0.77230E-04 Markov E=    -66.79641891     t=      113.7
 GROUPROTATION> Rotating group COO by     154.5620185134867     
 GROUPROTATION> Rotating group NH2 by     8.028338941713571     
 GROUPROTATION> Rotating group CH2CH32 by    -99.96998948728483     
Qu        818 E=      -66.2258631003 steps=  231 RMS= 0.18878E-04 Markov E=    -66.79641891     t=      113.8
 GROUPROTATION> Rotating group COO by    -91.48871716952401     
 GROUPROTATION> Rotating group NH2 by    -8.392470489855377     
 GROUPROTATION> Rotating group AMIDE by     50.62287305345352     
 GROUPROTATION> Rotating group CH2CH31 by     64.21606268340246     
 GROUPROTATION> Rotating group CH2CH32 by    -133.6154277120195     
Qu        819 E=      -65.2726339750 steps=  248 RMS= 0.35921E-04 Markov E=    -66.22586310     t=      114.0
 GROUPROTATION> Rotating group NH2 by     177.5752815906387     
 GROUPROTATION> Rotating group AMIDE by     106.0170745752843     
 GROUPROTATION> Rotating group CH2CH31 by     177.9577864854520     
 GROUPROTATION> Rotating group 2CH2CH3 by     24.84450430727395     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.64203203643302     
Qu        820 E=      -63.3829527042 steps=  277 RMS= 0.77856E-04 Markov E=    -65.27263398     t=      114.1
 GROUPROTATION> Rotating group COO by     91.67116518584923     
 GROUPROTATION> Rotating group NH2 by    -16.68927734315434     
Qu        821 E=      -65.2726342743 steps=  229 RMS= 0.52164E-04 Markov E=    -65.27263398     t=      114.3
 GROUPROTATION> Rotating group NH2 by    -59.50168625849419     
Qu        822 E=      -65.8365428595 steps=  204 RMS= 0.83689E-04 Markov E=    -65.27263427     t=      114.4
 GROUPROTATION> Rotating group COO by    -138.1087912920866     
 GROUPROTATION> Rotating group AMIDE by    -62.86436626694734     
 GROUPROTATION> Rotating group CH2CH31 by    -88.11779745275076     
 GROUPROTATION> Rotating group 2CH2CH3 by     139.9118482236782     
Qu        823 E=      -64.9426963474 steps=  246 RMS= 0.99490E-04 Markov E=    -65.83654286     t=      114.5
 GROUPROTATION> Rotating group NH2 by     9.958772216241162     
 GROUPROTATION> Rotating group AMIDE by    -156.8341223169338     
 GROUPROTATION> Rotating group CH2CH32 by    -14.49013420258001     
Qu        824 E=      -62.6951424984 steps=  194 RMS= 0.57586E-04 Markov E=    -64.94269635     t=      114.6
 GROUPROTATION> Rotating group COO by    -114.2402160631166     
 GROUPROTATION> Rotating group NH2 by    -104.0206327671247     
 GROUPROTATION> Rotating group CH2CH32 by    -37.30257367564707     
 GROUPROTATION> Rotating group 2CH2CH3 by    -96.37110968726624     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.5452992284490     
Qu        825 E=      -66.3329557402 steps=  387 RMS= 0.98336E-04 Markov E=    -64.94269635     t=      114.9
 GROUPROTATION> Rotating group COO by     53.38291454683083     
 GROUPROTATION> Rotating group 2CH2CH3 by    -172.3654777752818     
Qu        826 E=      -63.6824734238 steps=  321 RMS= 0.93471E-04 Markov E=    -66.33295574     t=      115.1
 GROUPROTATION> Rotating group O2CH2CH3 by     101.5207855550255     
Qu        827 E=      -64.6670866420 steps=  240 RMS= 0.78471E-04 Markov E=    -66.33295574     t=      115.2
 GROUPROTATION> Rotating group COO by    -29.36725458597780     
 GROUPROTATION> Rotating group NH2 by    -58.15964962081905     
 GROUPROTATION> Rotating group CH2CH31 by    -150.1363325060240     
 GROUPROTATION> Rotating group CH2CH32 by    -178.2493768907165     
Qu        828 E=      -64.7567028388 steps=  250 RMS= 0.57852E-04 Markov E=    -64.66708664     t=      115.3
 GROUPROTATION> Rotating group NH2 by    -42.33750091234334     
Qu        829 E=      -64.7567027873 steps=  219 RMS= 0.59556E-04 Markov E=    -64.75670284     t=      115.5
 GROUPROTATION> Rotating group COO by    -111.3852208021146     
 GROUPROTATION> Rotating group NH2 by    -87.96544183539788     
 GROUPROTATION> Rotating group AMIDE by     86.82856316443900     
 GROUPROTATION> Rotating group CH2CH31 by     99.43950228990579     
Qu        830 E=      -63.8888630969 steps=  255 RMS= 0.62792E-04 Markov E=    -64.75670279     t=      115.6
 GROUPROTATION> Rotating group COO by    -139.5631120426509     
 GROUPROTATION> Rotating group AMIDE by    -92.28758569694890     
 GROUPROTATION> Rotating group CH2CH31 by     76.28703949778414     
 GROUPROTATION> Rotating group CH2CH32 by    -11.29399894763385     
 GROUPROTATION> Rotating group 2CH2CH3 by     105.8446999745336     
Qu        831 E=      -64.2293076550 steps=  280 RMS= 0.38553E-04 Markov E=    -63.88886310     t=      115.8
 GROUPROTATION> Rotating group COO by    -150.4688924048182     
 GROUPROTATION> Rotating group AMIDE by     94.50834161548218     
 GROUPROTATION> Rotating group CH2CH31 by     62.20429265088592     
 GROUPROTATION> Rotating group 2CH2CH3 by    -6.841557577192550     
 GROUPROTATION> Rotating group O2CH2CH3 by     15.92133290849803     
Qu        832 E=      -64.2293071288 steps=  271 RMS= 0.43569E-04 Markov E=    -64.22930766     t=      115.9
 GROUPROTATION> Rotating group COO by    -92.14055392012915     
 GROUPROTATION> Rotating group NH2 by     157.9019744545892     
 GROUPROTATION> Rotating group CH2CH31 by    -93.64592455620198     
 GROUPROTATION> Rotating group CH2CH32 by     23.34475213839790     
Qu        833 E=      -63.6824734257 steps=  233 RMS= 0.93887E-04 Markov E=    -64.22930713     t=      116.0
 GROUPROTATION> Rotating group COO by     114.1338889110949     
 GROUPROTATION> Rotating group NH2 by    -13.06975167770888     
 GROUPROTATION> Rotating group CH2CH32 by     157.1376768543691     
Qu        834 E=      -61.3031693613 steps=  248 RMS= 0.69939E-04 Markov E=    -63.68247343     t=      116.2
 GROUPROTATION> Rotating group COO by    -165.5538947800788     
 GROUPROTATION> Rotating group NH2 by    -57.07483512539386     
 GROUPROTATION> Rotating group CH2CH32 by     81.93878507806522     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.975350377541427     
Qu        835 E=      -61.7358410799 steps=  266 RMS= 0.29951E-04 Markov E=    -63.68247343     t=      116.3
 GROUPROTATION> Rotating group COO by    -134.1185264942463     
 GROUPROTATION> Rotating group NH2 by    -114.2831229197109     
 GROUPROTATION> Rotating group CH2CH31 by     113.6043907711035     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.48327725716274     
Qu        836 E=      -63.6749832858 steps=  290 RMS= 0.47549E-04 Markov E=    -63.68247343     t=      116.5
 GROUPROTATION> Rotating group COO by    -79.48701927782201     
 GROUPROTATION> Rotating group NH2 by    -37.37588401156947     
 GROUPROTATION> Rotating group AMIDE by    -58.74817261537085     
 GROUPROTATION> Rotating group CH2CH32 by    -87.84250524134465     
 GROUPROTATION> Rotating group 2CH2CH3 by    -153.3457404807387     
 GROUPROTATION> Rotating group O2CH2CH3 by    -112.7380772771997     
Qu        837 E=      -65.2723527522 steps=  239 RMS= 0.75536E-04 Markov E=    -63.67498329     t=      116.6
 GROUPROTATION> Rotating group COO by    -27.79651554285001     
 GROUPROTATION> Rotating group CH2CH31 by     129.2137221247580     
 GROUPROTATION> Rotating group CH2CH32 by     1.815744230351326     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.6914913853014     
Qu        838 E=      -49.5800812473 steps=  257 RMS= 0.56331E-04 Markov E=    -65.27235275     t=      116.8
 GROUPROTATION> Rotating group NH2 by     170.4151085901605     
Qu        839 E=      -64.8018953601 steps=  205 RMS= 0.63328E-04 Markov E=    -65.27235275     t=      116.9
 GROUPROTATION> Rotating group COO by     78.33288042530872     
 GROUPROTATION> Rotating group NH2 by    -2.407789276740946     
 GROUPROTATION> Rotating group CH2CH32 by     152.2699475408033     
 GROUPROTATION> Rotating group O2CH2CH3 by     148.9014070468378     
Qu        840 E=      -65.6639971217 steps=  295 RMS= 0.42212E-04 Markov E=    -65.27235275     t=      117.1
 GROUPROTATION> Rotating group NH2 by     15.77805657533794     
Qu        841 E=      -65.6639969758 steps=  193 RMS= 0.62160E-04 Markov E=    -65.66399712     t=      117.2
 GROUPROTATION> Rotating group NH2 by     84.25409331176900     
 GROUPROTATION> Rotating group AMIDE by    -4.702136902345888     
 GROUPROTATION> Rotating group 2CH2CH3 by    -27.83165602655198     
Qu        842 E=      -65.2742609459 steps=  209 RMS= 0.40233E-04 Markov E=    -65.66399698     t=      117.3
 GROUPROTATION> Rotating group COO by     5.517459573899508     
 GROUPROTATION> Rotating group CH2CH31 by     35.04898906897083     
 GROUPROTATION> Rotating group 2CH2CH3 by    -77.37333762934131     
Qu        843 E=      -66.4570579558 steps=  292 RMS= 0.58741E-04 Markov E=    -65.27426095     t=      117.4
 GROUPROTATION> Rotating group COO by     146.1064297180005     
 GROUPROTATION> Rotating group NH2 by   -0.6161444453245601     
 GROUPROTATION> Rotating group CH2CH32 by    -70.58218688730081     
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.61324900733014     
Qu        844 E=      -64.4450555862 steps=  284 RMS= 0.56740E-04 Markov E=    -66.45705796     t=      117.6
 GROUPROTATION> Rotating group NH2 by    -168.9633546331819     
 GROUPROTATION> Rotating group AMIDE by    -139.4046196623375     
 GROUPROTATION> Rotating group CH2CH31 by     95.26698732188110     
Qu        845 E=      -62.4525222761 steps=  228 RMS= 0.60307E-04 Markov E=    -64.44505559     t=      117.7
 GROUPROTATION> Rotating group NH2 by    -119.3788246750342     
 GROUPROTATION> Rotating group AMIDE by     73.55456249729212     
 GROUPROTATION> Rotating group CH2CH32 by     40.24437002045461     
Qu        846 E=      -62.9120838750 steps=  280 RMS= 0.34647E-04 Markov E=    -62.45252228     t=      117.9
 GROUPROTATION> Rotating group NH2 by    -146.1498012010213     
 GROUPROTATION> Rotating group AMIDE by     142.8670370348965     
Qu        847 E=      -64.0051125469 steps=  207 RMS= 0.86950E-04 Markov E=    -62.91208388     t=      118.0
 GROUPROTATION> Rotating group NH2 by    -51.74310491388171     
Qu        848 E=      -64.0051125415 steps=  215 RMS= 0.80594E-04 Markov E=    -64.00511255     t=      118.1
 GROUPROTATION> Rotating group COO by     111.5356319444940     
 GROUPROTATION> Rotating group 2CH2CH3 by     178.3872322723094     
 GROUPROTATION> Rotating group O2CH2CH3 by     52.11621757761650     
Qu        849 E=      -56.6733259713 steps=  255 RMS= 0.46557E-04 Markov E=    -64.00511254     t=      118.3
 GROUPROTATION> Rotating group NH2 by     131.1692059894296     
 GROUPROTATION> Rotating group O2CH2CH3 by    -118.0035538864257     
Qu        850 E=      -63.5922028657 steps=  232 RMS= 0.24496E-04 Markov E=    -64.00511254     t=      118.4
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    -69.39510810394694     
 GROUPROTATION> Rotating group AMIDE by     22.28491594934471     
Qu        851 E=      -64.0051125612 steps=  244 RMS= 0.78960E-04 Markov E=    -64.00511254     t=      118.5
 GROUPROTATION> Rotating group COO by     96.63159832893795     
 GROUPROTATION> Rotating group NH2 by     57.38779276186816     
 GROUPROTATION> Rotating group CH2CH31 by     132.6048978111482     
Qu        852 E=      -66.9138841167 steps=  231 RMS= 0.83733E-04 Markov E=    -64.00511256     t=      118.7
 GROUPROTATION> Rotating group COO by     153.1454352249544     
 GROUPROTATION> Rotating group CH2CH31 by    -85.55417296213977     
 GROUPROTATION> Rotating group CH2CH32 by    6.1090727814301353E-002
 GROUPROTATION> Rotating group 2CH2CH3 by    -174.3431495141162     
Qu        853 E=      -53.1322408400 steps=  222 RMS= 0.62124E-04 Markov E=    -66.91388412     t=      118.8
 GROUPROTATION> Rotating group COO by    -136.0215992671567     
Qu        854 E=      -66.9138847071 steps=  205 RMS= 0.56212E-04 Markov E=    -66.91388412     t=      118.9
 GROUPROTATION> Rotating group COO by     53.32045483888638     
 GROUPROTATION> Rotating group NH2 by     175.7560107171981     
 GROUPROTATION> Rotating group CH2CH31 by    -107.2316854945915     
 GROUPROTATION> Rotating group CH2CH32 by    -86.16142352558184     
Qu        855 E=      -66.7417251653 steps=  236 RMS= 0.94944E-04 Markov E=    -66.91388471     t=      119.0
 GROUPROTATION> Rotating group COO by     124.2118519994784     
Qu        856 E=      -66.7417243030 steps=  199 RMS= 0.82875E-04 Markov E=    -66.74172517     t=      119.1
 GROUPROTATION> Rotating group COO by    -106.7088434670657     
 GROUPROTATION> Rotating group NH2 by     101.5981772732427     
 GROUPROTATION> Rotating group O2CH2CH3 by    -60.10685868607121     
Qu        857 E=      -66.0781743488 steps=  278 RMS= 0.67542E-04 Markov E=    -66.74172430     t=      119.3
 GROUPROTATION> Rotating group COO by     176.7428527684008     
 GROUPROTATION> Rotating group NH2 by    -5.633074721369944     
 GROUPROTATION> Rotating group CH2CH32 by    -82.42769484025504     
Qu        858 E=      -67.7948994187 steps=  227 RMS= 0.31753E-04 Markov E=    -66.74172430     t=      119.4
 GROUPROTATION> Rotating group COO by     74.69458846642252     
 GROUPROTATION> Rotating group NH2 by     76.70200553342153     
 GROUPROTATION> Rotating group AMIDE by    -108.8001460903765     
 GROUPROTATION> Rotating group CH2CH32 by    -61.84060482099202     
Qu        859 E=      -66.1531490593 steps=  270 RMS= 0.55034E-04 Markov E=    -67.79489942     t=      119.6
 GROUPROTATION> Rotating group NH2 by     162.6833564214581     
Qu        860 E=      -64.9480478524 steps=  218 RMS= 0.51855E-04 Markov E=    -66.15314906     t=      119.7
 GROUPROTATION> Rotating group CH2CH32 by     8.171998529450057     
Qu        861 E=      -66.1531490058 steps=  198 RMS= 0.82949E-04 Markov E=    -66.15314906     t=      119.8
Qu        862 E=      -66.1531490058 steps=    0 RMS= 0.82949E-04 Markov E=    -66.15314901     t=      119.8
 GROUPROTATION> Rotating group COO by     137.5057574324029     
 GROUPROTATION> Rotating group CH2CH32 by     22.73903076181410     
Qu        863 E=      -66.1531487406 steps=  218 RMS= 0.68623E-04 Markov E=    -66.15314901     t=      119.9
 GROUPROTATION> Rotating group COO by     164.7232212812901     
Qu        864 E=      -66.1531488874 steps=  173 RMS= 0.95350E-04 Markov E=    -66.15314874     t=      120.0
Qu        865 E=      -66.1531488874 steps=    0 RMS= 0.95350E-04 Markov E=    -66.15314889     t=      120.0
 GROUPROTATION> Rotating group COO by     80.45213547809711     
 GROUPROTATION> Rotating group NH2 by     142.9879161903892     
 GROUPROTATION> Rotating group 2CH2CH3 by    -100.4117989406904     
Qu        866 E=      -59.9170494008 steps=  235 RMS= 0.52405E-04 Markov E=    -66.15314889     t=      120.2
 GROUPROTATION> Rotating group COO by     90.04923744959690     
 GROUPROTATION> Rotating group NH2 by     88.18439828953153     
 GROUPROTATION> Rotating group 2CH2CH3 by     30.91308954056128     
Qu        867 E=      -64.9480474563 steps=  241 RMS= 0.66198E-04 Markov E=    -66.15314889     t=      120.3
 GROUPROTATION> Rotating group COO by     124.6150961330544     
 GROUPROTATION> Rotating group CH2CH31 by    -157.7331525803364     
 GROUPROTATION> Rotating group 2CH2CH3 by     146.6417885281976     
Qu        868 E=      -61.7745325803 steps=  269 RMS= 0.89846E-04 Markov E=    -66.15314889     t=      120.4
 GROUPROTATION> Rotating group COO by     75.72368108625163     
 GROUPROTATION> Rotating group NH2 by     149.4607956855843     
 GROUPROTATION> Rotating group AMIDE by     49.79724819788641     
 GROUPROTATION> Rotating group CH2CH31 by     6.580145801205290     
 GROUPROTATION> Rotating group CH2CH32 by     125.7807015539183     
Qu        869 E=      -63.8848405126 steps=  239 RMS= 0.63664E-04 Markov E=    -66.15314889     t=      120.6
 GROUPROTATION> Rotating group COO by    -75.32025267957286     
 GROUPROTATION> Rotating group NH2 by     101.2558705096029     
 GROUPROTATION> Rotating group AMIDE by     52.42632228746488     
 GROUPROTATION> Rotating group CH2CH32 by    -149.3402616457941     
Qu        870 E=      -61.2190377988 steps=  260 RMS= 0.72013E-04 Markov E=    -66.15314889     t=      120.7
 GROUPROTATION> Rotating group COO by    -148.7819463349966     
 GROUPROTATION> Rotating group O2CH2CH3 by     108.9735136922718     
Qu        871 E=      -63.6845024559 steps=  252 RMS= 0.93572E-04 Markov E=    -66.15314889     t=      120.9
 GROUPROTATION> Rotating group NH2 by     127.3066605677580     
 GROUPROTATION> Rotating group AMIDE by     86.28062337803919     
 GROUPROTATION> Rotating group 2CH2CH3 by     108.7160610661691     
 GROUPROTATION> Rotating group O2CH2CH3 by    -165.6219660950590     
Qu        872 E=      -61.4825464959 steps=  262 RMS= 0.30292E-04 Markov E=    -66.15314889     t=      121.0
 GROUPROTATION> Rotating group COO by     137.9526484922224     
 GROUPROTATION> Rotating group NH2 by     48.23792942775918     
Qu        873 E=      -66.1531487143 steps=  217 RMS= 0.23451E-04 Markov E=    -66.15314889     t=      121.1
 GROUPROTATION> Rotating group COO by    -15.73444547658326     
 GROUPROTATION> Rotating group AMIDE by     5.512537384145162     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.26856096896013     
 GROUPROTATION> Rotating group O2CH2CH3 by     154.3347027337334     
Qu        874 E=      -62.4408705530 steps=  303 RMS= 0.63278E-04 Markov E=    -66.15314871     t=      121.3
 GROUPROTATION> Rotating group COO by     35.42594707654465     
 GROUPROTATION> Rotating group NH2 by    -58.93160852746816     
Qu        875 E=      -66.1531487404 steps=  230 RMS= 0.61878E-04 Markov E=    -66.15314871     t=      121.4
 GROUPROTATION> Rotating group COO by    -177.2976099913882     
 GROUPROTATION> Rotating group NH2 by     24.43525324151932     
Qu        876 E=      -66.1531488851 steps=  210 RMS= 0.63600E-04 Markov E=    -66.15314874     t=      121.5
 GROUPROTATION> Rotating group COO by     141.2998719137158     
 GROUPROTATION> Rotating group NH2 by     48.95968547310427     
Qu        877 E=      -66.1531486544 steps=  208 RMS= 0.90032E-04 Markov E=    -66.15314889     t=      121.7
 GROUPROTATION> Rotating group COO by     136.5787795893207     
 GROUPROTATION> Rotating group AMIDE by     38.47289167414676     
 GROUPROTATION> Rotating group CH2CH32 by     78.56730613176842     
Qu        878 E=      -65.0932319111 steps=  233 RMS= 0.99983E-04 Markov E=    -66.15314865     t=      121.8
 GROUPROTATION> Rotating group COO by    -161.3516047109929     
 GROUPROTATION> Rotating group NH2 by    -101.7313927743214     
 GROUPROTATION> Rotating group CH2CH32 by    -151.7465015977850     
 GROUPROTATION> Rotating group O2CH2CH3 by    -89.36477200559943     
Qu        879 E=      -62.0722776254 steps=  261 RMS= 0.73209E-04 Markov E=    -65.09323191     t=      121.9
 GROUPROTATION> Rotating group COO by    -38.83496379729029     
 GROUPROTATION> Rotating group AMIDE by     80.63321627703219     
 GROUPROTATION> Rotating group CH2CH31 by    -49.29283111599560     
 GROUPROTATION> Rotating group CH2CH32 by    -8.070835075354896     
 GROUPROTATION> Rotating group 2CH2CH3 by    -176.0855548731797     
Qu        880 E=      -62.5914909643 steps=  351 RMS= 0.69561E-04 Markov E=    -65.09323191     t=      122.1
 GROUPROTATION> Rotating group O2CH2CH3 by     97.61101385740089     
Qu        881 E=      -59.6584144189 steps=  240 RMS= 0.70531E-04 Markov E=    -62.59149096     t=      122.3
 GROUPROTATION> Rotating group NH2 by     123.9368593337748     
 GROUPROTATION> Rotating group CH2CH32 by    -89.69444560607802     
 GROUPROTATION> Rotating group 2CH2CH3 by    -26.12755821650996     
Qu        882 E=      -61.6838713366 steps=  228 RMS= 0.63782E-04 Markov E=    -62.59149096     t=      122.4
 GROUPROTATION> Rotating group COO by     4.465080434453093     
 GROUPROTATION> Rotating group NH2 by    -67.93679333758880     
Qu        883 E=      -62.4780014535 steps=  216 RMS= 0.67528E-04 Markov E=    -62.59149096     t=      122.5
 GROUPROTATION> Rotating group COO by     65.58019512631823     
 GROUPROTATION> Rotating group CH2CH32 by    -65.07500638213497     
Qu        884 E=      -62.6951431423 steps=  213 RMS= 0.55689E-04 Markov E=    -62.47800145     t=      122.6
 GROUPROTATION> Rotating group COO by    -42.34724521622553     
 GROUPROTATION> Rotating group CH2CH31 by    -73.80314465410039     
Qu        885 E=      -62.5084328416 steps=  208 RMS= 0.68331E-04 Markov E=    -62.69514314     t=      122.8
 GROUPROTATION> Rotating group NH2 by     16.64205656212861     
 GROUPROTATION> Rotating group AMIDE by     129.4818571699081     
 GROUPROTATION> Rotating group CH2CH31 by     117.1268357384233     
 GROUPROTATION> Rotating group CH2CH32 by    -115.0015677357095     
 GROUPROTATION> Rotating group O2CH2CH3 by    -16.34711402761733     
Qu        886 E=      -62.4798808442 steps=  227 RMS= 0.93846E-04 Markov E=    -62.50843284     t=      122.9
 GROUPROTATION> Rotating group NH2 by    -66.78360406106319     
 GROUPROTATION> Rotating group CH2CH31 by    -25.90843434275761     
 GROUPROTATION> Rotating group CH2CH32 by    -59.27071862476286     
Qu        887 E=      -63.5883830428 steps=  232 RMS= 0.48155E-04 Markov E=    -62.47988084     t=      123.0
 GROUPROTATION> Rotating group NH2 by    -131.6265932036922     
 GROUPROTATION> Rotating group AMIDE by    -39.92205313583079     
 GROUPROTATION> Rotating group CH2CH31 by     20.34076251184015     
 GROUPROTATION> Rotating group CH2CH32 by    -138.1607546729257     
Qu        888 E=      -64.2293076541 steps=  263 RMS= 0.68686E-04 Markov E=    -63.58838304     t=      123.2
 GROUPROTATION> Rotating group COO by    -152.4287429100306     
Qu        889 E=      -64.2293071193 steps=  206 RMS= 0.50877E-04 Markov E=    -64.22930765     t=      123.3
 GROUPROTATION> Rotating group NH2 by    -40.23705457277515     
 GROUPROTATION> Rotating group AMIDE by     36.65990803753232     
 GROUPROTATION> Rotating group CH2CH31 by    -135.9403014638488     
Qu        890 E=      -64.1190714218 steps=  220 RMS= 0.57508E-04 Markov E=    -64.22930712     t=      123.4
 GROUPROTATION> Rotating group COO by    -12.16828194875836     
 GROUPROTATION> Rotating group AMIDE by     38.34354882864904     
 GROUPROTATION> Rotating group 2CH2CH3 by    -109.2742870037529     
Qu        891 E=      -65.2549827267 steps=  257 RMS= 0.69263E-04 Markov E=    -64.11907142     t=      123.5
 GROUPROTATION> Rotating group COO by     90.16787145683634     
 GROUPROTATION> Rotating group NH2 by     51.65962365542345     
 GROUPROTATION> Rotating group CH2CH32 by    -101.7282211523309     
Qu        892 E=      -65.6846336707 steps=  235 RMS= 0.59535E-04 Markov E=    -65.25498273     t=      123.7
 GROUPROTATION> Rotating group NH2 by     9.054042287468009     
 GROUPROTATION> Rotating group CH2CH31 by     88.35628234598745     
Qu        893 E=      -66.7964189073 steps=  213 RMS= 0.62007E-04 Markov E=    -65.68463367     t=      123.8
 GROUPROTATION> Rotating group COO by    -90.76451132742709     
 GROUPROTATION> Rotating group NH2 by     137.8183783797379     
 GROUPROTATION> Rotating group AMIDE by     115.0054599418894     
 GROUPROTATION> Rotating group CH2CH32 by     139.9380534490897     
Qu        894 E=      -63.3829532926 steps=  250 RMS= 0.80753E-04 Markov E=    -66.79641891     t=      123.9
 GROUPROTATION> Rotating group COO by    -34.60402344216593     
Qu        895 E=      -66.7964187531 steps=  212 RMS= 0.67970E-04 Markov E=    -66.79641891     t=      124.1
 GROUPROTATION> Rotating group NH2 by    -30.70317952840105     
 GROUPROTATION> Rotating group AMIDE by    -45.90691765028602     
Qu        896 E=      -66.7964188514 steps=  222 RMS= 0.52413E-04 Markov E=    -66.79641875     t=      124.2
 GROUPROTATION> Rotating group COO by    -150.5375267180975     
 GROUPROTATION> Rotating group NH2 by    -148.3630679051857     
 GROUPROTATION> Rotating group CH2CH31 by    -123.7091635507470     
Qu        897 E=      -66.0394693622 steps=  213 RMS= 0.72052E-04 Markov E=    -66.79641885     t=      124.3
 GROUPROTATION> Rotating group NH2 by     126.4494093637598     
 GROUPROTATION> Rotating group CH2CH31 by     16.88648480486217     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.02230482322511     
Qu        898 E=      -65.3581769344 steps=  209 RMS= 0.73330E-04 Markov E=    -66.03946936     t=      124.4
 GROUPROTATION> Rotating group NH2 by     38.17498866856146     
 GROUPROTATION> Rotating group AMIDE by     76.90310471854353     
 GROUPROTATION> Rotating group CH2CH32 by    -39.86051666364083     
Qu        899 E=      -65.3581769424 steps=  258 RMS= 0.87699E-04 Markov E=    -65.35817693     t=      124.6
 GROUPROTATION> Rotating group COO by     38.68219608115721     
Qu        900 E=      -65.3581768684 steps=  207 RMS= 0.89708E-04 Markov E=    -65.35817694     t=      124.7
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     173.7413329841123     
 GROUPROTATION> Rotating group AMIDE by     115.5646761614207     
 GROUPROTATION> Rotating group CH2CH31 by     139.4480287974681     
Qu        901 E=      -65.0397016043 steps=  314 RMS= 0.60763E-04 Markov E=    -65.35817687     t=      124.9
 GROUPROTATION> Rotating group COO by    -8.378534821838565     
 GROUPROTATION> Rotating group NH2 by    -153.2040108029433     
 GROUPROTATION> Rotating group AMIDE by    -53.15069666315612     
 GROUPROTATION> Rotating group CH2CH32 by     33.07609279452744     
Qu        902 E=      -64.9372019148 steps=  245 RMS= 0.69782E-04 Markov E=    -65.03970160     t=      125.0
 GROUPROTATION> Rotating group AMIDE by    -134.3176931021949     
 GROUPROTATION> Rotating group CH2CH32 by     144.7266334724096     
Qu        903 E=      -65.6639971216 steps=  239 RMS= 0.56026E-04 Markov E=    -65.03970160     t=      125.2
 GROUPROTATION> Rotating group COO by    -75.72721136367619     
 GROUPROTATION> Rotating group NH2 by    -39.74219081047943     
 GROUPROTATION> Rotating group CH2CH31 by     36.85045164359197     
 GROUPROTATION> Rotating group CH2CH32 by    -81.00306146868124     
 GROUPROTATION> Rotating group O2CH2CH3 by     176.9985350820749     
Qu        904 E=      -65.2723527513 steps=  281 RMS= 0.82068E-04 Markov E=    -65.66399712     t=      125.3
 GROUPROTATION> Rotating group COO by    -2.294705991455217     
Qu        905 E=      -65.2723527226 steps=  148 RMS= 0.68617E-04 Markov E=    -65.27235275     t=      125.4
 GROUPROTATION> Rotating group COO by    -100.3985356859265     
 GROUPROTATION> Rotating group NH2 by     171.8193847918223     
 GROUPROTATION> Rotating group AMIDE by     52.26732496106403     
 GROUPROTATION> Rotating group 2CH2CH3 by    -74.99254474342533     
Qu        906 E=      -62.0822204346 steps=  265 RMS= 0.83098E-04 Markov E=    -65.27235272     t=      125.6
 GROUPROTATION> Rotating group NH2 by    -175.2354471363402     
 GROUPROTATION> Rotating group CH2CH32 by    -167.4015720726325     
Qu        907 E=      -65.2133342950 steps=  223 RMS= 0.84905E-04 Markov E=    -65.27235272     t=      125.7
 GROUPROTATION> Rotating group NH2 by     55.47160577210441     
 GROUPROTATION> Rotating group AMIDE by     115.5803057917486     
 GROUPROTATION> Rotating group CH2CH31 by    -51.55119690424122     
 GROUPROTATION> Rotating group 2CH2CH3 by     70.41046918831596     
 GROUPROTATION> Rotating group O2CH2CH3 by    -131.1374449652452     
Qu        908 E=      -66.8360685983 steps=  358 RMS= 0.67031E-04 Markov E=    -65.21333430     t=      125.9
 GROUPROTATION> Rotating group COO by    -20.45219284112964     
 GROUPROTATION> Rotating group CH2CH31 by    -25.45447946772089     
 GROUPROTATION> Rotating group CH2CH32 by    -88.96481538101152     
Qu        909 E=      -66.4827165001 steps=  206 RMS= 0.44444E-04 Markov E=    -66.83606860     t=      126.0
 GROUPROTATION> Rotating group COO by     66.85249258983237     
 GROUPROTATION> Rotating group NH2 by    0.3663017795682144     
 GROUPROTATION> Rotating group AMIDE by     154.0249534997027     
 GROUPROTATION> Rotating group CH2CH32 by     163.8515858870620     
Qu        910 E=      -64.4612844047 steps=  253 RMS= 0.77641E-04 Markov E=    -66.48271650     t=      126.1
 GROUPROTATION> Rotating group CH2CH31 by    -5.909361103595767     
 GROUPROTATION> Rotating group O2CH2CH3 by     132.2543325023881     
Qu        911 E=      -61.8790998466 steps=  282 RMS= 0.73260E-04 Markov E=    -66.48271650     t=      126.3
 GROUPROTATION> Rotating group COO by     70.75143728191554     
 GROUPROTATION> Rotating group NH2 by    -124.4279205513277     
 GROUPROTATION> Rotating group AMIDE by    -14.27526172622115     
 GROUPROTATION> Rotating group CH2CH32 by     95.21283220148159     
Qu        912 E=      -65.6751629775 steps=  227 RMS= 0.15077E-04 Markov E=    -66.48271650     t=      126.4
 GROUPROTATION> Rotating group COO by    -165.7660780736433     
 GROUPROTATION> Rotating group NH2 by    -73.78018679046204     
 GROUPROTATION> Rotating group AMIDE by    -39.32137576321371     
 GROUPROTATION> Rotating group CH2CH31 by     56.16695417712076     
Qu        913 E=      -66.2258630999 steps=  240 RMS= 0.58273E-04 Markov E=    -65.67516298     t=      126.6
 GROUPROTATION> Rotating group COO by     27.30471078865691     
 GROUPROTATION> Rotating group NH2 by    -121.9779755532311     
Qu        914 E=      -66.8360690471 steps=  215 RMS= 0.22157E-04 Markov E=    -66.22586310     t=      126.7
 GROUPROTATION> Rotating group COO by    -111.4306010809845     
 GROUPROTATION> Rotating group NH2 by     116.7220724895969     
 GROUPROTATION> Rotating group O2CH2CH3 by     55.39703930242724     
Qu        915 E=      -65.8412036575 steps=  233 RMS= 0.99277E-04 Markov E=    -66.83606905     t=      126.8
 GROUPROTATION> Rotating group COO by    3.6403039227188572E-002
 GROUPROTATION> Rotating group NH2 by     138.9550993638528     
 GROUPROTATION> Rotating group AMIDE by    -94.69806143707663     
Qu        916 E=      -63.4042059482 steps=  321 RMS= 0.46990E-04 Markov E=    -65.84120366     t=      127.0
 GROUPROTATION> Rotating group COO by     145.0449981974717     
 GROUPROTATION> Rotating group AMIDE by     160.2045056238768     
 GROUPROTATION> Rotating group CH2CH31 by     134.5026145633634     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.33126236319120     
Qu        917 E=      -64.6257806298 steps=  233 RMS= 0.57247E-04 Markov E=    -63.40420595     t=      127.1
 GROUPROTATION> Rotating group COO by     34.46483691342708     
 GROUPROTATION> Rotating group NH2 by     78.21333252645573     
 GROUPROTATION> Rotating group AMIDE by     119.1937465283404     
 GROUPROTATION> Rotating group CH2CH32 by    -14.83687472953328     
 GROUPROTATION> Rotating group O2CH2CH3 by     128.3852819936917     
Qu        918 E=      -60.6688962731 steps=  270 RMS= 0.98140E-04 Markov E=    -64.62578063     t=      127.3
 GROUPROTATION> Rotating group COO by    -145.6443209236266     
 GROUPROTATION> Rotating group NH2 by    -133.2126674454548     
Qu        919 E=      -65.2902156924 steps=  212 RMS= 0.79499E-04 Markov E=    -64.62578063     t=      127.4
 GROUPROTATION> Rotating group COO by    -61.52805140360943     
 GROUPROTATION> Rotating group CH2CH31 by     44.86771747198419     
 GROUPROTATION> Rotating group CH2CH32 by     38.38146518725084     
Qu        920 E=      -65.2902157021 steps=  240 RMS= 0.62178E-04 Markov E=    -65.29021569     t=      127.5
 GROUPROTATION> Rotating group NH2 by     1.670658625318033     
 GROUPROTATION> Rotating group 2CH2CH3 by     143.5363094346494     
 GROUPROTATION> Rotating group O2CH2CH3 by    -27.19608749682142     
Qu        921 E=      -62.6524433567 steps=  284 RMS= 0.83497E-04 Markov E=    -65.29021570     t=      127.7
 GROUPROTATION> Rotating group NH2 by    -117.9313162922933     
 GROUPROTATION> Rotating group AMIDE by     126.6857484087669     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.75257219958043     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.92070026123857     
Qu        922 E=      -63.5034207348 steps=  309 RMS= 0.76603E-04 Markov E=    -65.29021570     t=      127.9
 GROUPROTATION> Rotating group COO by    -170.8590207077780     
 GROUPROTATION> Rotating group NH2 by    -168.6866900115393     
 GROUPROTATION> Rotating group CH2CH32 by    -59.46106346277968     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.3123018000624     
Qu        923 E=      -67.2887571464 steps=  294 RMS= 0.65338E-04 Markov E=    -65.29021570     t=      128.0
 GROUPROTATION> Rotating group COO by     126.0990411902291     
 GROUPROTATION> Rotating group NH2 by     178.6959664500601     
 GROUPROTATION> Rotating group CH2CH31 by     100.2230902486499     
 GROUPROTATION> Rotating group CH2CH32 by    -11.19430432875207     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.8255994684954     
Qu        924 E=      -62.9669892750 steps=  237 RMS= 0.41955E-04 Markov E=    -67.28875715     t=      128.2
 GROUPROTATION> Rotating group COO by     6.294709107830521     
 GROUPROTATION> Rotating group AMIDE by    -10.15681634982095     
 GROUPROTATION> Rotating group CH2CH31 by     73.35065448379156     
Qu        925 E=      -64.8838409436 steps=  233 RMS= 0.81867E-04 Markov E=    -67.28875715     t=      128.3
 GROUPROTATION> Rotating group COO by     5.546999369790484     
 GROUPROTATION> Rotating group AMIDE by    -65.81704220045674     
 GROUPROTATION> Rotating group CH2CH31 by    -97.22977035458104     
Qu        926 E=      -66.4590481302 steps=  264 RMS= 0.89756E-04 Markov E=    -67.28875715     t=      128.5
 GROUPROTATION> Rotating group NH2 by     170.1489554961884     
 GROUPROTATION> Rotating group 2CH2CH3 by     48.02935647521701     
Qu        927 E=      -66.0157140988 steps=  266 RMS= 0.94660E-04 Markov E=    -66.45904813     t=      128.6
 GROUPROTATION> Rotating group COO by    -126.2056363529376     
 GROUPROTATION> Rotating group NH2 by    -53.43805973231206     
Qu        928 E=      -66.4590473642 steps=  215 RMS= 0.89834E-04 Markov E=    -66.45904813     t=      128.7
 GROUPROTATION> Rotating group NH2 by     59.03891260671968     
 GROUPROTATION> Rotating group CH2CH31 by    -136.8282957206247     
 GROUPROTATION> Rotating group O2CH2CH3 by    -160.3395357363565     
Qu        929 E=      -63.7262613467 steps=  245 RMS= 0.72438E-04 Markov E=    -66.45904736     t=      128.9
 GROUPROTATION> Rotating group NH2 by    -155.3588024245855     
 GROUPROTATION> Rotating group CH2CH31 by     33.07047496801406     
 GROUPROTATION> Rotating group O2CH2CH3 by    -46.09628642649998     
Qu        930 E=      -65.3489758461 steps=  267 RMS= 0.94507E-04 Markov E=    -66.45904736     t=      129.0
 GROUPROTATION> Rotating group COO by    -102.7830820570281     
Qu        931 E=      -65.3489762203 steps=  221 RMS= 0.51004E-04 Markov E=    -65.34897585     t=      129.1
 GROUPROTATION> Rotating group AMIDE by     40.05924493036791     
 GROUPROTATION> Rotating group CH2CH32 by     153.1635371981945     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.9555280966200     
 GROUPROTATION> Rotating group O2CH2CH3 by     142.3496954125295     
Qu        932 E=      -66.4570583374 steps=  311 RMS= 0.99217E-04 Markov E=    -65.34897622     t=      129.3
 GROUPROTATION> Rotating group COO by    -52.10887764989968     
 GROUPROTATION> Rotating group AMIDE by    -159.0920366870720     
 GROUPROTATION> Rotating group CH2CH31 by     86.98111025482139     
 GROUPROTATION> Rotating group O2CH2CH3 by    -133.9088742517667     
Qu        933 E=      -61.0781953334 steps=  225 RMS= 0.84814E-04 Markov E=    -66.45705834     t=      129.4
 GROUPROTATION> Rotating group COO by     134.9808753345684     
 GROUPROTATION> Rotating group NH2 by    -178.3375344655502     
 GROUPROTATION> Rotating group CH2CH31 by     115.5029605817000     
 GROUPROTATION> Rotating group O2CH2CH3 by     156.4978506503413     
Qu        934 E=      -65.7929311458 steps=  253 RMS= 0.87276E-04 Markov E=    -66.45705834     t=      129.6
 GROUPROTATION> Rotating group NH2 by    -38.72194442258225     
 GROUPROTATION> Rotating group AMIDE by     112.1337004238630     
 GROUPROTATION> Rotating group CH2CH32 by     75.53430488443497     
 GROUPROTATION> Rotating group 2CH2CH3 by    -40.77926485539886     
Qu        935 E=      -61.6888320360 steps=  260 RMS= 0.72456E-04 Markov E=    -66.45705834     t=      129.7
 GROUPROTATION> Rotating group NH2 by     155.9394211129817     
 GROUPROTATION> Rotating group AMIDE by    -109.8886760928013     
 GROUPROTATION> Rotating group CH2CH32 by    -13.03651472036484     
 GROUPROTATION> Rotating group 2CH2CH3 by    -135.9797292873706     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.1280203342423     
Qu        936 E=      -59.9813138102 steps=  233 RMS= 0.97926E-04 Markov E=    -66.45705834     t=      129.9
 GROUPROTATION> Rotating group COO by    -105.4446689200523     
 GROUPROTATION> Rotating group O2CH2CH3 by    -92.47923047144745     
Qu        937 E=      -60.3914330490 steps=  242 RMS= 0.78016E-04 Markov E=    -66.45705834     t=      130.0
 GROUPROTATION> Rotating group COO by    -80.82425387238743     
 GROUPROTATION> Rotating group NH2 by    -19.00893700978703     
 GROUPROTATION> Rotating group CH2CH32 by     161.9208556503814     
Qu        938 E=      -65.3489762881 steps=  253 RMS= 0.80216E-04 Markov E=    -66.45705834     t=      130.1
 GROUPROTATION> Rotating group COO by    -77.12757788251001     
 GROUPROTATION> Rotating group AMIDE by     158.0884700025865     
 GROUPROTATION> Rotating group CH2CH31 by    -144.9729038134515     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.18569175359762     
Qu        939 E=      -62.4577736908 steps=  239 RMS= 0.78531E-04 Markov E=    -66.45705834     t=      130.3
 GROUPROTATION> Rotating group NH2 by     53.72825431039892     
 GROUPROTATION> Rotating group CH2CH31 by    -110.9810092606901     
 GROUPROTATION> Rotating group CH2CH32 by     83.93578405528389     
Qu        940 E=      -63.6769186327 steps=  236 RMS= 0.33926E-04 Markov E=    -66.45705834     t=      130.4
 GROUPROTATION> Rotating group COO by     174.2676910606252     
 GROUPROTATION> Rotating group NH2 by    -163.9623579388176     
 GROUPROTATION> Rotating group CH2CH31 by     94.16963996193961     
 GROUPROTATION> Rotating group 2CH2CH3 by     56.56949314071276     
Qu        941 E=      -67.7948991681 steps=  289 RMS= 0.95105E-04 Markov E=    -66.45705834     t=      130.6
Qu        942 E=      -67.7948991681 steps=    0 RMS= 0.95105E-04 Markov E=    -67.79489917     t=      130.6
 GROUPROTATION> Rotating group COO by    -57.54198609557621     
 GROUPROTATION> Rotating group CH2CH31 by    -175.0213146828410     
Qu        943 E=      -65.5405246674 steps=  265 RMS= 0.68131E-04 Markov E=    -67.79489917     t=      130.7
 GROUPROTATION> Rotating group NH2 by    -13.04666535016802     
 GROUPROTATION> Rotating group AMIDE by    -167.6243253333737     
 GROUPROTATION> Rotating group O2CH2CH3 by     35.33851299747567     
Qu        944 E=      -66.1531487146 steps=  222 RMS= 0.70434E-04 Markov E=    -67.79489917     t=      130.8
 GROUPROTATION> Rotating group CH2CH32 by    -171.5267238484694     
 GROUPROTATION> Rotating group 2CH2CH3 by    -111.2653936416345     
 GROUPROTATION> Rotating group O2CH2CH3 by     127.8890758438975     
Qu        945 E=      -65.1249162599 steps=  315 RMS= 0.93772E-04 Markov E=    -67.79489917     t=      131.0
 GROUPROTATION> Rotating group COO by    -114.6478950320475     
 GROUPROTATION> Rotating group NH2 by    -63.11887598098438     
 GROUPROTATION> Rotating group AMIDE by    -115.6152619250647     
Qu        946 E=      -66.0634196824 steps=  241 RMS= 0.63733E-04 Markov E=    -67.79489917     t=      131.1
 GROUPROTATION> Rotating group COO by     66.10375184486465     
 GROUPROTATION> Rotating group NH2 by     41.63787226233175     
 GROUPROTATION> Rotating group AMIDE by    -16.51796718025566     
 GROUPROTATION> Rotating group CH2CH31 by    -176.7216599518493     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.24018811220380     
Qu        947 E=      -65.1370380080 steps=  253 RMS= 0.51676E-04 Markov E=    -66.06341968     t=      131.3
 GROUPROTATION> Rotating group COO by    -141.1615094333441     
 GROUPROTATION> Rotating group NH2 by     130.5913037361830     
 GROUPROTATION> Rotating group AMIDE by    -33.46869665709057     
 GROUPROTATION> Rotating group CH2CH31 by    -19.44183196624592     
 GROUPROTATION> Rotating group 2CH2CH3 by     72.00726547192151     
Qu        948 E=      -66.1531487406 steps=  306 RMS= 0.47671E-04 Markov E=    -66.06341968     t=      131.5
 GROUPROTATION> Rotating group AMIDE by    -12.94019655061678     
 GROUPROTATION> Rotating group O2CH2CH3 by     56.75662020523061     
Qu        949 E=      -66.1531487341 steps=  257 RMS= 0.89702E-04 Markov E=    -66.15314874     t=      131.6
 GROUPROTATION> Rotating group NH2 by    -13.21419756958749     
 GROUPROTATION> Rotating group AMIDE by    -56.84492017092183     
Qu        950 E=      -66.1531487412 steps=  236 RMS= 0.15412E-04 Markov E=    -66.15314873     t=      131.7
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    -64.91647810716164     
 GROUPROTATION> Rotating group AMIDE by     175.1157929610041     
 GROUPROTATION> Rotating group 2CH2CH3 by     27.50744249340986     
Qu        951 E=      -68.3789789026 steps=  224 RMS= 0.60290E-04 Markov E=    -66.15314874     t=      131.9
 GROUPROTATION> Rotating group COO by     12.24742862294216     
 GROUPROTATION> Rotating group CH2CH32 by     108.9477537858850     
 GROUPROTATION> Rotating group 2CH2CH3 by    -82.48416466896207     
Qu        952 E=      -67.2887568276 steps=  294 RMS= 0.79624E-04 Markov E=    -68.37897890     t=      132.0
 GROUPROTATION> Rotating group NH2 by    -65.37660430140379     
 GROUPROTATION> Rotating group AMIDE by     10.04980591653224     
 GROUPROTATION> Rotating group CH2CH31 by    -28.54404184870435     
 GROUPROTATION> Rotating group CH2CH32 by     21.44445131675305     
Qu        953 E=      -68.3789789406 steps=  232 RMS= 0.36477E-04 Markov E=    -68.37897890     t=      132.2
 GROUPROTATION> Rotating group CH2CH31 by     176.5003787033138     
 GROUPROTATION> Rotating group CH2CH32 by     9.044101667185327     
 GROUPROTATION> Rotating group O2CH2CH3 by     22.10011911760612     
Qu        954 E=      -67.5682014685 steps=  259 RMS= 0.34046E-04 Markov E=    -68.37897894     t=      132.3
 GROUPROTATION> Rotating group COO by     72.08312712490458     
 GROUPROTATION> Rotating group NH2 by    -122.4977033608336     
Qu        955 E=      -67.1538357936 steps=  220 RMS= 0.46279E-04 Markov E=    -68.37897894     t=      132.4
 GROUPROTATION> Rotating group AMIDE by    -108.4152689216203     
 GROUPROTATION> Rotating group CH2CH31 by     88.74306059160502     
 GROUPROTATION> Rotating group CH2CH32 by    -7.001362216435547     
Qu        956 E=      -64.0781692813 steps=  239 RMS= 0.88682E-04 Markov E=    -67.15383579     t=      132.6
 GROUPROTATION> Rotating group COO by     78.03363646817135     
 GROUPROTATION> Rotating group AMIDE by     150.2386732542488     
 GROUPROTATION> Rotating group 2CH2CH3 by    -52.67640509471174     
Qu        957 E=      -64.9480474466 steps=  300 RMS= 0.60577E-04 Markov E=    -67.15383579     t=      132.7
 GROUPROTATION> Rotating group NH2 by     41.08332190007179     
 GROUPROTATION> Rotating group AMIDE by     138.1066782143529     
 GROUPROTATION> Rotating group 2CH2CH3 by    -84.17325322330579     
Qu        958 E=      -64.9480474537 steps=  306 RMS= 0.70647E-04 Markov E=    -67.15383579     t=      132.9
 GROUPROTATION> Rotating group NH2 by     24.54397268271801     
 GROUPROTATION> Rotating group CH2CH31 by    -63.03251874393923     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.9311080683550     
Qu        959 E=      -64.6758857532 steps=  263 RMS= 0.61835E-04 Markov E=    -67.15383579     t=      133.1
 GROUPROTATION> Rotating group COO by    -36.62181159304527     
 GROUPROTATION> Rotating group NH2 by     64.89133107048927     
 GROUPROTATION> Rotating group AMIDE by    -28.31156213561400     
 GROUPROTATION> Rotating group CH2CH31 by     98.46873270343549     
 GROUPROTATION> Rotating group CH2CH32 by     128.8438621829773     
Qu        960 E=      -62.5212473203 steps=  254 RMS= 0.57136E-04 Markov E=    -64.67588575     t=      133.2
 GROUPROTATION> Rotating group NH2 by     90.55885756667001     
 GROUPROTATION> Rotating group CH2CH32 by    -79.14148827033112     
Qu        961 E=      -64.8363342084 steps=  216 RMS= 0.28660E-04 Markov E=    -62.52124732     t=      133.3
 GROUPROTATION> Rotating group NH2 by    -100.8117666336857     
 GROUPROTATION> Rotating group CH2CH32 by    -10.48452752553391     
Qu        962 E=      -65.1766714298 steps=  200 RMS= 0.64746E-04 Markov E=    -64.83633421     t=      133.4
 GROUPROTATION> Rotating group COO by    -134.0055481528463     
 GROUPROTATION> Rotating group NH2 by    -141.5324393904540     
 GROUPROTATION> Rotating group CH2CH31 by    -3.245085574219626     
 GROUPROTATION> Rotating group CH2CH32 by     148.1275454738808     
 GROUPROTATION> Rotating group 2CH2CH3 by    -149.6833016955244     
Qu        963 E=      -58.0834037841 steps=  221 RMS= 0.70765E-04 Markov E=    -65.17667143     t=      133.6
 GROUPROTATION> Rotating group COO by    -159.8703026067853     
 GROUPROTATION> Rotating group CH2CH31 by    -114.5179776994003     
 GROUPROTATION> Rotating group CH2CH32 by    -120.0719529079920     
Qu        964 E=      -62.2240038319 steps=  229 RMS= 0.84950E-04 Markov E=    -65.17667143     t=      133.7
 GROUPROTATION> Rotating group NH2 by     78.82178261966618     
 GROUPROTATION> Rotating group CH2CH31 by     126.4231168571423     
 GROUPROTATION> Rotating group 2CH2CH3 by    -110.0038924343871     
 GROUPROTATION> Rotating group O2CH2CH3 by    -175.2209112434373     
Qu        965 E=      -64.2293070278 steps=  222 RMS= 0.79666E-04 Markov E=    -65.17667143     t=      133.8
 GROUPROTATION> Rotating group NH2 by    -145.4088669089532     
 GROUPROTATION> Rotating group CH2CH31 by     144.4357425750708     
 GROUPROTATION> Rotating group O2CH2CH3 by     174.6676627681668     
Qu        966 E=      -66.4570579546 steps=  276 RMS= 0.88862E-04 Markov E=    -65.17667143     t=      134.0
 GROUPROTATION> Rotating group AMIDE by    -159.6309118366514     
 GROUPROTATION> Rotating group CH2CH31 by    -32.94037360141682     
 GROUPROTATION> Rotating group CH2CH32 by    -161.9308948412242     
Qu        967 E=      -63.2830788487 steps=  220 RMS= 0.83343E-04 Markov E=    -66.45705795     t=      134.1
 GROUPROTATION> Rotating group COO by    -31.50295522751899     
 GROUPROTATION> Rotating group AMIDE by    -129.5233808025505     
 GROUPROTATION> Rotating group CH2CH31 by     155.9828276956105     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.9886519816292     
 GROUPROTATION> Rotating group O2CH2CH3 by    -170.8440428805420     
Qu        968 E=      -51.4331458937 steps=  247 RMS= 0.53935E-04 Markov E=    -66.45705795     t=      134.2
 GROUPROTATION> Rotating group CH2CH31 by    -153.3074809450163     
 GROUPROTATION> Rotating group CH2CH32 by    -55.51196735989750     
 GROUPROTATION> Rotating group O2CH2CH3 by    -109.6855470394963     
Qu        969 E=      -63.9245530410 steps=  257 RMS= 0.30323E-04 Markov E=    -66.45705795     t=      134.4
 GROUPROTATION> Rotating group COO by    -138.3790576324916     
 GROUPROTATION> Rotating group CH2CH31 by    -158.4676751737765     
 GROUPROTATION> Rotating group CH2CH32 by    -36.59902067089055     
Qu        970 E=      -66.3207391304 steps=  235 RMS= 0.83436E-04 Markov E=    -66.45705795     t=      134.5
 GROUPROTATION> Rotating group NH2 by    -104.5424140714416     
Qu        971 E=      -67.0188036996 steps=  221 RMS= 0.24460E-04 Markov E=    -66.32073913     t=      134.6
Qu        972 E=      -67.0188036996 steps=    0 RMS= 0.24460E-04 Markov E=    -67.01880370     t=      134.6
 GROUPROTATION> Rotating group AMIDE by    -19.82105974222105     
 GROUPROTATION> Rotating group CH2CH31 by     154.4268818357061     
 GROUPROTATION> Rotating group 2CH2CH3 by    -128.1397137985416     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.69839630774929     
Qu        973 E=      -64.2293076384 steps=  259 RMS= 0.64237E-04 Markov E=    -67.01880370     t=      134.8
 GROUPROTATION> Rotating group NH2 by    -59.74123185630665     
 GROUPROTATION> Rotating group AMIDE by     151.0699361923993     
 GROUPROTATION> Rotating group CH2CH31 by    -59.65869231420351     
Qu        974 E=      -65.2139290872 steps=  235 RMS= 0.52787E-04 Markov E=    -67.01880370     t=      134.9
 GROUPROTATION> Rotating group COO by    -51.41186417286380     
 GROUPROTATION> Rotating group AMIDE by    -41.24648913566571     
 GROUPROTATION> Rotating group CH2CH32 by    -64.44285199175630     
 GROUPROTATION> Rotating group O2CH2CH3 by     5.776455828057490     
Qu        975 E=      -67.0188036986 steps=  265 RMS= 0.61993E-04 Markov E=    -67.01880370     t=      135.0
 GROUPROTATION> Rotating group COO by    -17.54634582703752     
 GROUPROTATION> Rotating group AMIDE by     22.53748626456306     
 GROUPROTATION> Rotating group CH2CH32 by     33.64057276185586     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.6859387556127     
Qu        976 E=      -64.8363343644 steps=  241 RMS= 0.98534E-04 Markov E=    -67.01880370     t=      135.2
 GROUPROTATION> Rotating group CH2CH31 by    -90.68893691301409     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.26356526828213     
 GROUPROTATION> Rotating group O2CH2CH3 by    -11.06643439359243     
Qu        977 E=      -67.7948994175 steps=  244 RMS= 0.73957E-04 Markov E=    -67.01880370     t=      135.3
 GROUPROTATION> Rotating group COO by    -109.4905705348365     
 GROUPROTATION> Rotating group NH2 by     108.6778170664654     
Qu        978 E=      -67.1538357046 steps=  229 RMS= 0.71030E-04 Markov E=    -67.79489942     t=      135.4
 GROUPROTATION> Rotating group COO by     2.167557385343368     
 GROUPROTATION> Rotating group AMIDE by     78.60272196843135     
 GROUPROTATION> Rotating group CH2CH32 by     165.7244311793414     
 GROUPROTATION> Rotating group 2CH2CH3 by     62.81647233043013     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.4282612073036     
Qu        979 E=      -62.6787090781 steps=  257 RMS= 0.27457E-04 Markov E=    -67.15383570     t=      135.6
 GROUPROTATION> Rotating group NH2 by    -49.62424756163814     
 GROUPROTATION> Rotating group AMIDE by    -73.76912913302242     
 GROUPROTATION> Rotating group CH2CH31 by     93.90355408885743     
 GROUPROTATION> Rotating group 2CH2CH3 by     50.69675301574870     
Qu        980 E=      -66.3207387392 steps=  284 RMS= 0.91683E-04 Markov E=    -67.15383570     t=      135.7
 GROUPROTATION> Rotating group COO by    -45.53775997913267     
 GROUPROTATION> Rotating group NH2 by     76.18234261114594     
 GROUPROTATION> Rotating group CH2CH31 by    -152.4316469335728     
 GROUPROTATION> Rotating group O2CH2CH3 by     27.40095096031986     
Qu        981 E=      -67.5412841414 steps=  227 RMS= 0.97636E-04 Markov E=    -67.15383570     t=      135.9
 GROUPROTATION> Rotating group COO by     8.709038431621945     
 GROUPROTATION> Rotating group NH2 by     142.3830695116788     
 GROUPROTATION> Rotating group 2CH2CH3 by     80.88064574295507     
Qu        982 E=      -65.6639971207 steps=  280 RMS= 0.72795E-04 Markov E=    -67.54128414     t=      136.0
 GROUPROTATION> Rotating group COO by    -153.2906183409064     
 GROUPROTATION> Rotating group NH2 by    -167.8012158351126     
 GROUPROTATION> Rotating group 2CH2CH3 by    -15.69661013960795     
Qu        983 E=      -66.4827169796 steps=  221 RMS= 0.45856E-04 Markov E=    -65.66399712     t=      136.2
 GROUPROTATION> Rotating group COO by    -68.92855881351394     
Qu        984 E=      -66.4827168899 steps=  226 RMS= 0.66294E-04 Markov E=    -66.48271698     t=      136.3
 GROUPROTATION> Rotating group COO by    -169.2474878954923     
 GROUPROTATION> Rotating group CH2CH32 by     137.3003933454916     
 GROUPROTATION> Rotating group 2CH2CH3 by     108.7208828892901     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.09451097599029     
Qu        985 E=      -64.7664087322 steps=  348 RMS= 0.67947E-04 Markov E=    -66.48271689     t=      136.5
 GROUPROTATION> Rotating group COO by     109.2978940105464     
 GROUPROTATION> Rotating group CH2CH32 by     106.5286569581947     
Qu        986 E=      -62.4798808466 steps=  235 RMS= 0.34206E-04 Markov E=    -64.76640873     t=      136.6
 GROUPROTATION> Rotating group NH2 by     173.0224513373369     
 GROUPROTATION> Rotating group CH2CH31 by     148.5415031526319     
 GROUPROTATION> Rotating group 2CH2CH3 by    -59.89527307021554     
Qu        987 E=      -65.4411444857 steps=  294 RMS= 0.91035E-04 Markov E=    -64.76640873     t=      136.8
 GROUPROTATION> Rotating group COO by    -140.8062275763347     
 GROUPROTATION> Rotating group NH2 by     152.5344074570132     
 GROUPROTATION> Rotating group AMIDE by     51.64487432004024     
Qu        988 E=      -64.7567026244 steps=  225 RMS= 0.98096E-04 Markov E=    -65.44114449     t=      136.9
 GROUPROTATION> Rotating group CH2CH31 by    -108.4507454607222     
 GROUPROTATION> Rotating group CH2CH32 by     105.3652855047756     
Qu        989 E=      -66.2312667546 steps=  202 RMS= 0.66814E-04 Markov E=    -64.75670262     t=      137.0
 GROUPROTATION> Rotating group NH2 by     42.22177143118779     
 GROUPROTATION> Rotating group CH2CH31 by     54.72682760196508     
 GROUPROTATION> Rotating group O2CH2CH3 by     71.60049131224274     
Qu        990 E=      -62.5490130794 steps=  228 RMS= 0.51586E-04 Markov E=    -66.23126675     t=      137.2
 GROUPROTATION> Rotating group AMIDE by    -134.6223411086800     
 GROUPROTATION> Rotating group CH2CH31 by     61.38795920632109     
 GROUPROTATION> Rotating group O2CH2CH3 by    -135.9224014876023     
Qu        991 E=      -63.2830794791 steps=  297 RMS= 0.61809E-04 Markov E=    -66.23126675     t=      137.3
 GROUPROTATION> Rotating group COO by    -35.44646502567047     
 GROUPROTATION> Rotating group AMIDE by    -9.094183833570231     
 GROUPROTATION> Rotating group CH2CH32 by     52.60351955699304     
Qu        992 E=      -66.2312667626 steps=  233 RMS= 0.25204E-04 Markov E=    -66.23126675     t=      137.4
 GROUPROTATION> Rotating group CH2CH31 by     127.1781098919819     
Qu        993 E=      -62.7461284616 steps=  257 RMS= 0.63047E-04 Markov E=    -66.23126676     t=      137.6
 GROUPROTATION> Rotating group COO by    -115.6271831075754     
 GROUPROTATION> Rotating group AMIDE by    -114.1489535875127     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.5582048854750     
Qu        994 E=      -63.2830789178 steps=  290 RMS= 0.99002E-04 Markov E=    -66.23126676     t=      137.8
 GROUPROTATION> Rotating group COO by     173.4598366312792     
 GROUPROTATION> Rotating group CH2CH31 by    -164.1021641779389     
Qu        995 E=      -63.4099481765 steps=  254 RMS= 0.88779E-04 Markov E=    -63.28307892     t=      137.9
 GROUPROTATION> Rotating group COO by    -7.189375353230433     
 GROUPROTATION> Rotating group AMIDE by     70.04362058035682     
 GROUPROTATION> Rotating group CH2CH32 by    -13.44563972344897     
Qu        996 E=      -63.4099481749 steps=  249 RMS= 0.98208E-04 Markov E=    -63.40994818     t=      138.0
 GROUPROTATION> Rotating group NH2 by    -126.2806959983873     
 GROUPROTATION> Rotating group AMIDE by     177.1545637321949     
 GROUPROTATION> Rotating group CH2CH31 by     54.05113123273865     
Qu        997 E=      -65.1249167215 steps=  254 RMS= 0.54642E-04 Markov E=    -63.40994817     t=      138.2
 GROUPROTATION> Rotating group COO by    -169.8390351308564     
 GROUPROTATION> Rotating group NH2 by     174.3368642667656     
 GROUPROTATION> Rotating group AMIDE by     73.37588296922770     
 GROUPROTATION> Rotating group 2CH2CH3 by    -42.50548586303536     
Qu        998 E=      -64.4450548407 steps=  317 RMS= 0.96131E-04 Markov E=    -65.12491672     t=      138.4
 GROUPROTATION> Rotating group COO by     133.2506877621549     
 GROUPROTATION> Rotating group NH2 by    -162.5923574557812     
 GROUPROTATION> Rotating group CH2CH32 by    -23.55978317864080     
Qu        999 E=      -65.6872607056 steps=  234 RMS= 0.71330E-04 Markov E=    -65.12491672     t=      138.5
 GROUPROTATION> Rotating group COO by    -76.40090679376911     
 GROUPROTATION> Rotating group CH2CH31 by    -24.16202961994227     
 GROUPROTATION> Rotating group CH2CH32 by     119.1142344644639     
 GROUPROTATION> Rotating group 2CH2CH3 by    -103.3827672640992     
Qu       1000 E=      -64.9426962980 steps=  232 RMS= 0.69517E-04 Markov E=    -65.68726071     t=      138.6
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     178.5266605053598     
 GROUPROTATION> Rotating group CH2CH32 by     132.6740288189274     
 GROUPROTATION> Rotating group O2CH2CH3 by    -119.4011670945610     
Qu       1001 E=      -55.7414279386 steps=  222 RMS= 0.99361E-04 Markov E=    -64.94269630     t=      138.8
 GROUPROTATION> Rotating group NH2 by     16.43636026801386     
 GROUPROTATION> Rotating group AMIDE by    -72.06658635661272     
 GROUPROTATION> Rotating group CH2CH31 by     119.2537553927191     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.6298682393604     
Qu       1002 E=      -68.3789789403 steps=  305 RMS= 0.51439E-04 Markov E=    -64.94269630     t=      139.0
 GROUPROTATION> Rotating group COO by     96.75308407234652     
 GROUPROTATION> Rotating group AMIDE by     164.0121330032732     
 GROUPROTATION> Rotating group CH2CH31 by     20.45051560224306     
 GROUPROTATION> Rotating group O2CH2CH3 by     67.48416240116993     
Qu       1003 E=      -63.5824019191 steps=  262 RMS= 0.77707E-04 Markov E=    -68.37897894     t=      139.1
 GROUPROTATION> Rotating group COO by    -118.4772027636870     
 GROUPROTATION> Rotating group NH2 by    -38.76816481700047     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.91954412075101     
 GROUPROTATION> Rotating group O2CH2CH3 by    -159.4716116336502     
Qu       1004 E=      -65.7929314346 steps=  247 RMS= 0.65282E-04 Markov E=    -68.37897894     t=      139.3
 GROUPROTATION> Rotating group COO by     97.51019058350582     
 GROUPROTATION> Rotating group NH2 by    -98.52242620977800     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.19959112777423     
Qu       1005 E=      -64.6814482773 steps=  261 RMS= 0.57252E-04 Markov E=    -65.79293143     t=      139.4
 GROUPROTATION> Rotating group COO by    -59.90482951589338     
 GROUPROTATION> Rotating group NH2 by    -173.5179492349356     
 GROUPROTATION> Rotating group AMIDE by     125.6815431893428     
 GROUPROTATION> Rotating group CH2CH31 by     115.1230423449488     
Qu       1006 E=      -60.2192715524 steps=  260 RMS= 0.84088E-04 Markov E=    -65.79293143     t=      139.6
 GROUPROTATION> Rotating group NH2 by     51.98858887291721     
 GROUPROTATION> Rotating group CH2CH31 by     5.735162960801095     
 GROUPROTATION> Rotating group 2CH2CH3 by    -70.51265987053773     
Qu       1007 E=      -65.7929314355 steps=  260 RMS= 0.49659E-04 Markov E=    -65.79293143     t=      139.7
 GROUPROTATION> Rotating group COO by    -48.39368012102319     
 GROUPROTATION> Rotating group AMIDE by    -98.06831227093338     
 GROUPROTATION> Rotating group CH2CH31 by     75.01378870314880     
 GROUPROTATION> Rotating group CH2CH32 by    -51.98203285507172     
 GROUPROTATION> Rotating group 2CH2CH3 by     92.11744470772189     
Qu       1008 E=      -62.1009027079 steps=  302 RMS= 0.50142E-04 Markov E=    -65.79293144     t=      139.9
 GROUPROTATION> Rotating group COO by     65.09954235271243     
 GROUPROTATION> Rotating group NH2 by    -81.28433091804563     
 GROUPROTATION> Rotating group AMIDE by     126.7609002038631     
Qu       1009 E=      -61.0781953751 steps=  286 RMS= 0.78943E-04 Markov E=    -65.79293144     t=      140.0
 GROUPROTATION> Rotating group CH2CH32 by    -106.6269175292758     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.8979263728453     
Qu       1010 E=      -50.3408644080 steps=  261 RMS= 0.63364E-04 Markov E=    -65.79293144     t=      140.2
 GROUPROTATION> Rotating group COO by     150.1454552552485     
 GROUPROTATION> Rotating group AMIDE by    -142.3974574367217     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.97334059759993     
Qu       1011 E=      -66.0634192565 steps=  258 RMS= 0.62889E-04 Markov E=    -65.79293144     t=      140.3
 GROUPROTATION> Rotating group NH2 by     129.0137163365736     
 GROUPROTATION> Rotating group AMIDE by     89.69988837423811     
 GROUPROTATION> Rotating group CH2CH32 by    -27.56603714654418     
 GROUPROTATION> Rotating group O2CH2CH3 by     38.61664309277877     
Qu       1012 E=      -67.7948991705 steps=  273 RMS= 0.53101E-04 Markov E=    -66.06341926     t=      140.5
 GROUPROTATION> Rotating group COO by    -103.9026695321649     
 GROUPROTATION> Rotating group NH2 by     60.52650328333333     
 GROUPROTATION> Rotating group AMIDE by     66.65044740423905     
 GROUPROTATION> Rotating group CH2CH31 by     159.1217526069655     
 GROUPROTATION> Rotating group O2CH2CH3 by    -76.90659173038101     
Qu       1013 E=      -67.0188036968 steps=  323 RMS= 0.80581E-04 Markov E=    -67.79489917     t=      140.7
 GROUPROTATION> Rotating group COO by    -74.74084359777295     
 GROUPROTATION> Rotating group CH2CH31 by     123.0443045989501     
 GROUPROTATION> Rotating group 2CH2CH3 by     62.54543111736640     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.78820541333357     
Qu       1014 E=      -67.1212040983 steps=  268 RMS= 0.52126E-04 Markov E=    -67.01880370     t=      140.8
 GROUPROTATION> Rotating group AMIDE by     59.93500667798408     
 GROUPROTATION> Rotating group CH2CH32 by     62.58423456181902     
Qu       1015 E=      -66.0157141007 steps=  243 RMS= 0.64666E-04 Markov E=    -67.12120410     t=      141.0
 GROUPROTATION> Rotating group NH2 by     82.36811496791506     
 GROUPROTATION> Rotating group AMIDE by     163.4789004024004     
 GROUPROTATION> Rotating group CH2CH31 by     118.9834420486003     
 GROUPROTATION> Rotating group O2CH2CH3 by     81.28250467881779     
Qu       1016 E=      -62.4478558049 steps=  234 RMS= 0.82262E-04 Markov E=    -66.01571410     t=      141.1
 GROUPROTATION> Rotating group NH2 by    -171.8906393967440     
 GROUPROTATION> Rotating group AMIDE by     92.28956050435045     
 GROUPROTATION> Rotating group CH2CH31 by     147.8443653481729     
 GROUPROTATION> Rotating group CH2CH32 by     136.8178577392802     
Qu       1017 E=      -64.0051125608 steps=  303 RMS= 0.61734E-04 Markov E=    -66.01571410     t=      141.3
 GROUPROTATION> Rotating group COO by     58.11792287108899     
 GROUPROTATION> Rotating group NH2 by     166.5144965692245     
 GROUPROTATION> Rotating group AMIDE by     170.8386551299957     
 GROUPROTATION> Rotating group CH2CH31 by     105.5260724324590     
Qu       1018 E=      -63.8848405133 steps=  229 RMS= 0.63021E-04 Markov E=    -66.01571410     t=      141.4
 GROUPROTATION> Rotating group COO by     73.77624527368971     
 GROUPROTATION> Rotating group NH2 by     178.1150820757748     
 GROUPROTATION> Rotating group AMIDE by    -20.17625710860776     
 GROUPROTATION> Rotating group CH2CH32 by     68.93669590991159     
 GROUPROTATION> Rotating group O2CH2CH3 by     86.13437775615697     
Qu       1019 E=      -66.8360690673 steps=  259 RMS= 0.74235E-04 Markov E=    -66.01571410     t=      141.5
 GROUPROTATION> Rotating group COO by     24.87457670101035     
 GROUPROTATION> Rotating group NH2 by     26.36794083638983     
 GROUPROTATION> Rotating group AMIDE by    -51.41210850802261     
 GROUPROTATION> Rotating group CH2CH31 by     74.01162666239547     
 GROUPROTATION> Rotating group O2CH2CH3 by    -39.09116056695131     
Qu       1020 E=      -65.5945109847 steps=  244 RMS= 0.34680E-04 Markov E=    -66.83606907     t=      141.7
 GROUPROTATION> Rotating group COO by     110.8462949085191     
 GROUPROTATION> Rotating group CH2CH32 by    -66.29301207750748     
 GROUPROTATION> Rotating group 2CH2CH3 by     44.24525026465997     
Qu       1021 E=      -64.4871350098 steps=  262 RMS= 0.67782E-04 Markov E=    -65.59451098     t=      141.8
 GROUPROTATION> Rotating group COO by     77.69834167923457     
 GROUPROTATION> Rotating group NH2 by    -44.07269367024180     
 GROUPROTATION> Rotating group AMIDE by     131.2022000623911     
 GROUPROTATION> Rotating group CH2CH31 by    -158.7915985524542     
 GROUPROTATION> Rotating group O2CH2CH3 by     121.0701498469047     
Qu       1022 E=      -60.2016545941 steps=  260 RMS= 0.89802E-04 Markov E=    -65.59451098     t=      142.0
 GROUPROTATION> Rotating group AMIDE by     108.2642170856708     
Qu       1023 E=      -65.8042005301 steps=  262 RMS= 0.76655E-04 Markov E=    -65.59451098     t=      142.1
Qu       1024 E=      -65.8042005301 steps=    0 RMS= 0.76655E-04 Markov E=    -65.80420053     t=      142.1
 GROUPROTATION> Rotating group COO by     41.45626363490044     
 GROUPROTATION> Rotating group NH2 by     129.0302353573498     
 GROUPROTATION> Rotating group AMIDE by    -136.3151079016340     
 GROUPROTATION> Rotating group CH2CH31 by     61.16310790626181     
 GROUPROTATION> Rotating group 2CH2CH3 by    -153.3823269051669     
Qu       1025 E=      -58.3308631440 steps=  250 RMS= 0.63487E-04 Markov E=    -65.80420053     t=      142.3
 GROUPROTATION> Rotating group NH2 by     72.95822732738459     
 GROUPROTATION> Rotating group AMIDE by     139.1203750773695     
 GROUPROTATION> Rotating group CH2CH31 by     24.68650101837504     
Qu       1026 E=      -63.6088828292 steps=  243 RMS= 0.44971E-04 Markov E=    -65.80420053     t=      142.4
 GROUPROTATION> Rotating group AMIDE by    -80.44851824463461     
 GROUPROTATION> Rotating group CH2CH32 by    -47.63903561095746     
 GROUPROTATION> Rotating group O2CH2CH3 by    -63.05323804717921     
Qu       1027 E=      -65.8365433042 steps=  316 RMS= 0.45138E-04 Markov E=    -65.80420053     t=      142.6
 GROUPROTATION> Rotating group COO by    -130.2643412906987     
 GROUPROTATION> Rotating group NH2 by    -35.42682007491748     
 GROUPROTATION> Rotating group CH2CH32 by    -170.6817367094994     
 GROUPROTATION> Rotating group 2CH2CH3 by     95.50140173836792     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.0004742922588     
Qu       1028 E=      -65.2359958917 steps=  351 RMS= 0.73851E-04 Markov E=    -65.83654330     t=      142.8
 GROUPROTATION> Rotating group CH2CH31 by    -44.31672324945656     
 GROUPROTATION> Rotating group CH2CH32 by    -43.74827051543922     
 GROUPROTATION> Rotating group 2CH2CH3 by     146.1913195056732     
Qu       1029 E=      -63.8503490817 steps=  314 RMS= 0.76258E-04 Markov E=    -65.23599589     t=      143.0
 GROUPROTATION> Rotating group COO by    -93.35141361887192     
 GROUPROTATION> Rotating group NH2 by     151.3231989186439     
 GROUPROTATION> Rotating group CH2CH32 by    -17.90075974242409     
Qu       1030 E=      -64.6721275977 steps=  232 RMS= 0.86809E-04 Markov E=    -65.23599589     t=      143.1
 GROUPROTATION> Rotating group COO by     165.2357150870739     
 GROUPROTATION> Rotating group NH2 by     83.71891226554185     
Qu       1031 E=      -64.6721275907 steps=  220 RMS= 0.98901E-04 Markov E=    -65.23599589     t=      143.2
 GROUPROTATION> Rotating group COO by     53.40192033853310     
 GROUPROTATION> Rotating group AMIDE by    -71.31437506044155     
 GROUPROTATION> Rotating group CH2CH32 by     46.57128145410236     
Qu       1032 E=      -67.7948994183 steps=  255 RMS= 0.74441E-04 Markov E=    -64.67212759     t=      143.3
 GROUPROTATION> Rotating group NH2 by     147.3277843956331     
 GROUPROTATION> Rotating group CH2CH32 by    0.4699755195625244     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.34548255728294     
Qu       1033 E=      -67.1538361549 steps=  238 RMS= 0.72414E-04 Markov E=    -67.79489942     t=      143.5
 GROUPROTATION> Rotating group COO by    -165.0893206459465     
 GROUPROTATION> Rotating group AMIDE by     167.6689432347663     
 GROUPROTATION> Rotating group CH2CH31 by    -64.75163381751301     
 GROUPROTATION> Rotating group CH2CH32 by    -144.1670465352505     
Qu       1034 E=      -61.2190371444 steps=  235 RMS= 0.24977E-04 Markov E=    -67.15383615     t=      143.6
 GROUPROTATION> Rotating group COO by     171.8283336708158     
 GROUPROTATION> Rotating group NH2 by     24.57780852564857     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.08273583259074     
Qu       1035 E=      -67.1538358036 steps=  240 RMS= 0.53947E-04 Markov E=    -67.15383615     t=      143.7
 GROUPROTATION> Rotating group COO by    -177.4486264872044     
 GROUPROTATION> Rotating group O2CH2CH3 by     131.2410803314758     
Qu       1036 E=      -64.6814488867 steps=  264 RMS= 0.45759E-04 Markov E=    -67.15383580     t=      143.9
 GROUPROTATION> Rotating group NH2 by    -24.04146456405033     
 GROUPROTATION> Rotating group AMIDE by     169.7980996646680     
 GROUPROTATION> Rotating group CH2CH32 by     140.5686792411497     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.5421962233594     
Qu       1037 E=      -62.4478551603 steps=  270 RMS= 0.63192E-04 Markov E=    -67.15383580     t=      144.0
 GROUPROTATION> Rotating group COO by     28.17296172457077     
 GROUPROTATION> Rotating group NH2 by     52.46093077624619     
 GROUPROTATION> Rotating group CH2CH31 by     170.6197262353236     
 GROUPROTATION> Rotating group CH2CH32 by     10.57169196910484     
Qu       1038 E=      -66.3329553569 steps=  245 RMS= 0.29390E-04 Markov E=    -67.15383580     t=      144.2
 GROUPROTATION> Rotating group COO by     118.4614480244153     
 GROUPROTATION> Rotating group NH2 by    -66.94145962960256     
 GROUPROTATION> Rotating group AMIDE by    -177.9453143955377     
 GROUPROTATION> Rotating group CH2CH32 by    -6.751310554787668     
Qu       1039 E=      -66.1531490586 steps=  229 RMS= 0.94561E-04 Markov E=    -67.15383580     t=      144.3
 GROUPROTATION> Rotating group COO by    -111.2912519850101     
 GROUPROTATION> Rotating group NH2 by    -165.0213119945450     
 GROUPROTATION> Rotating group CH2CH31 by     85.95812750991129     
Qu       1040 E=      -65.2139286796 steps=  243 RMS= 0.47859E-04 Markov E=    -66.15314906     t=      144.4
 GROUPROTATION> Rotating group COO by    -102.8834919530213     
 GROUPROTATION> Rotating group NH2 by     71.27042886933788     
 GROUPROTATION> Rotating group CH2CH31 by     84.16146339378126     
Qu       1041 E=      -65.2587019135 steps=  233 RMS= 0.60094E-04 Markov E=    -65.21392868     t=      144.6
 GROUPROTATION> Rotating group NH2 by    -66.44755281529447     
 GROUPROTATION> Rotating group CH2CH31 by    -70.63904040352391     
 GROUPROTATION> Rotating group CH2CH32 by    -18.18441009821820     
 GROUPROTATION> Rotating group O2CH2CH3 by     171.8328059689914     
Qu       1042 E=      -61.2422417386 steps=  235 RMS= 0.69247E-04 Markov E=    -65.25870191     t=      144.7
 GROUPROTATION> Rotating group NH2 by    -151.2877901873688     
 GROUPROTATION> Rotating group AMIDE by    -71.40780312211083     
Qu       1043 E=      -60.2192714625 steps=  238 RMS= 0.74820E-04 Markov E=    -61.24224174     t=      144.8
 GROUPROTATION> Rotating group COO by     63.69842185661192     
 GROUPROTATION> Rotating group CH2CH32 by     101.3352444676630     
Qu       1044 E=      -58.5497300394 steps=  219 RMS= 0.71901E-04 Markov E=    -61.24224174     t=      145.0
 GROUPROTATION> Rotating group AMIDE by     109.3805455719186     
 GROUPROTATION> Rotating group CH2CH31 by     127.1046047439610     
Qu       1045 E=      -62.7981156506 steps=  222 RMS= 0.55935E-04 Markov E=    -58.54973004     t=      145.1
 GROUPROTATION> Rotating group NH2 by    -87.10212998899220     
 GROUPROTATION> Rotating group AMIDE by    -143.7722468840667     
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.56214649953390     
 GROUPROTATION> Rotating group O2CH2CH3 by    -76.00307497266215     
Qu       1046 E=      -60.7444006630 steps=  372 RMS= 0.62001E-04 Markov E=    -62.79811565     t=      145.3
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.30848103079371     
Qu       1047 E=      -62.7981156822 steps=  209 RMS= 0.74909E-04 Markov E=    -62.79811565     t=      145.4
 GROUPROTATION> Rotating group NH2 by     149.3707259370998     
 GROUPROTATION> Rotating group CH2CH31 by    -91.46037818776092     
Qu       1048 E=      -62.1847740979 steps=  220 RMS= 0.96336E-04 Markov E=    -62.79811568     t=      145.5
 GROUPROTATION> Rotating group COO by    -91.00198347835644     
 GROUPROTATION> Rotating group NH2 by     114.4529435392072     
 GROUPROTATION> Rotating group 2CH2CH3 by     25.42009389444896     
Qu       1049 E=      -61.4390844380 steps=  249 RMS= 0.37772E-04 Markov E=    -62.18477410     t=      145.7
 GROUPROTATION> Rotating group COO by     72.21898923586191     
 GROUPROTATION> Rotating group CH2CH32 by     65.95831792727768     
Qu       1050 E=      -61.7590586476 steps=  272 RMS= 0.99299E-04 Markov E=    -61.43908444     t=      145.8
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 CH2CH32 by     175.3973328861458     
 GROUPROTATION> Rotating group 2CH2CH3 by    -89.14775910170039     
Qu       1051 E=      -63.4205573536 steps=  282 RMS= 0.70408E-04 Markov E=    -61.75905865     t=      146.0
 GROUPROTATION> Rotating group COO by     3.008676369988699     
 GROUPROTATION> Rotating group CH2CH32 by     15.06243125104754     
Qu       1052 E=      -63.4205573300 steps=  196 RMS= 0.59836E-04 Markov E=    -63.42055735     t=      146.1
 GROUPROTATION> Rotating group COO by     70.13161770559600     
 GROUPROTATION> Rotating group NH2 by    -101.6980027270414     
 GROUPROTATION> Rotating group CH2CH31 by     8.768332283965670     
Qu       1053 E=      -64.1623803279 steps=  209 RMS= 0.59991E-04 Markov E=    -63.42055733     t=      146.2
 GROUPROTATION> Rotating group NH2 by    -173.2717534680505     
 GROUPROTATION> Rotating group CH2CH32 by    -121.7173238877581     
 GROUPROTATION> Rotating group 2CH2CH3 by     104.9641165720581     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.1315312295804     
Qu       1054 E=      -64.2130680420 steps=  239 RMS= 0.17162E-04 Markov E=    -64.16238033     t=      146.4
 GROUPROTATION> Rotating group COO by     139.1803901841620     
 GROUPROTATION> Rotating group NH2 by     105.6254196019629     
Qu       1055 E=      -63.8888633551 steps=  222 RMS= 0.65703E-04 Markov E=    -64.21306804     t=      146.5
 GROUPROTATION> Rotating group COO by    -141.3196814746975     
 GROUPROTATION> Rotating group AMIDE by     158.1006611355126     
Qu       1056 E=      -62.0960410763 steps=  230 RMS= 0.27703E-04 Markov E=    -63.88886336     t=      146.6
 GROUPROTATION> Rotating group CH2CH31 by     43.69230014740124     
Qu       1057 E=      -62.0960410743 steps=  242 RMS= 0.94198E-04 Markov E=    -62.09604108     t=      146.7
 GROUPROTATION> Rotating group COO by    -26.87306038029543     
 GROUPROTATION> Rotating group NH2 by    -59.01020206874543     
 GROUPROTATION> Rotating group AMIDE by     74.94864122997991     
 GROUPROTATION> Rotating group CH2CH31 by     81.26956971651728     
Qu       1058 E=      -64.4612844043 steps=  249 RMS= 0.54963E-04 Markov E=    -62.09604107     t=      146.9
 GROUPROTATION> Rotating group COO by     173.9655005764785     
 GROUPROTATION> Rotating group NH2 by     23.05125314639154     
 GROUPROTATION> Rotating group CH2CH32 by    -169.8756893561902     
Qu       1059 E=      -64.9372024857 steps=  233 RMS= 0.46678E-04 Markov E=    -64.46128440     t=      147.0
 GROUPROTATION> Rotating group NH2 by    -132.9146718840539     
 GROUPROTATION> Rotating group CH2CH32 by     59.86586363748515     
 GROUPROTATION> Rotating group O2CH2CH3 by     22.43359773477044     
Qu       1060 E=      -63.8704544171 steps=  237 RMS= 0.55773E-04 Markov E=    -64.93720249     t=      147.1
 GROUPROTATION> Rotating group NH2 by    -113.1397010293485     
 GROUPROTATION> Rotating group CH2CH32 by    -21.42543316377268     
Qu       1061 E=      -63.8704543178 steps=  208 RMS= 0.46929E-04 Markov E=    -64.93720249     t=      147.2
 GROUPROTATION> Rotating group COO by     7.295042498024849     
 GROUPROTATION> Rotating group CH2CH32 by     155.2900006830024     
 GROUPROTATION> Rotating group O2CH2CH3 by     138.9968771716271     
Qu       1062 E=      -62.1784422272 steps=  249 RMS= 0.47421E-04 Markov E=    -64.93720249     t=      147.4
 GROUPROTATION> Rotating group COO by    -136.4565983587292     
 GROUPROTATION> Rotating group NH2 by     56.06061894821583     
 GROUPROTATION> Rotating group AMIDE by     127.9721988632322     
 GROUPROTATION> Rotating group CH2CH31 by     113.5405107864247     
Qu       1063 E=      -63.8503484791 steps=  238 RMS= 0.64877E-04 Markov E=    -64.93720249     t=      147.5
 GROUPROTATION> Rotating group AMIDE by     87.10811920959567     
 GROUPROTATION> Rotating group CH2CH32 by     139.6729827022000     
Qu       1064 E=      -65.8365428125 steps=  259 RMS= 0.36895E-04 Markov E=    -63.85034848     t=      147.7
 GROUPROTATION> Rotating group COO by     149.6815962134193     
 GROUPROTATION> Rotating group NH2 by     141.1793725936818     
 GROUPROTATION> Rotating group AMIDE by     154.8877627977653     
 GROUPROTATION> Rotating group CH2CH31 by    -66.11754116886520     
Qu       1065 E=      -64.5445615174 steps=  228 RMS= 0.99632E-04 Markov E=    -65.83654281     t=      147.8
 GROUPROTATION> Rotating group COO by     2.016256814723905     
 GROUPROTATION> Rotating group NH2 by    -3.588631372117932     
Qu       1066 E=      -64.5445616701 steps=  191 RMS= 0.89791E-04 Markov E=    -64.54456152     t=      147.9
 GROUPROTATION> Rotating group COO by    -149.7621596227990     
 GROUPROTATION> Rotating group AMIDE by     15.75252252995786     
 GROUPROTATION> Rotating group CH2CH31 by     174.7473800099337     
Qu       1067 E=      -63.6845024578 steps=  229 RMS= 0.16439E-04 Markov E=    -64.54456167     t=      148.0
 GROUPROTATION> Rotating group COO by     8.561869281118858     
 GROUPROTATION> Rotating group AMIDE by     75.80219432242218     
 GROUPROTATION> Rotating group 2CH2CH3 by    -137.0260805085545     
Qu       1068 E=      -63.9035975764 steps=  277 RMS= 0.58965E-04 Markov E=    -64.54456167     t=      148.2
 GROUPROTATION> Rotating group NH2 by     111.6188441963532     
 GROUPROTATION> Rotating group 2CH2CH3 by     99.07066636916332     
Qu       1069 E=      -62.4577738869 steps=  261 RMS= 0.64346E-04 Markov E=    -63.90359758     t=      148.3
 GROUPROTATION> Rotating group COO by     134.2788559997900     
 GROUPROTATION> Rotating group NH2 by    -45.42963118284008     
 GROUPROTATION> Rotating group CH2CH31 by     164.3820020169766     
 GROUPROTATION> Rotating group CH2CH32 by    -26.92179775379685     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.71017466913217     
Qu       1070 E=      -64.9480474547 steps=  285 RMS= 0.97973E-04 Markov E=    -62.45777389     t=      148.5
 GROUPROTATION> Rotating group COO by    -102.3043206356943     
 GROUPROTATION> Rotating group O2CH2CH3 by     123.5633799079473     
Qu       1071 E=      -62.5213321777 steps=  262 RMS= 0.67846E-04 Markov E=    -64.94804745     t=      148.6
 GROUPROTATION> Rotating group COO by     28.61281924653468     
 GROUPROTATION> Rotating group NH2 by    -177.7788972922778     
 GROUPROTATION> Rotating group CH2CH31 by    -48.41610720151818     
 GROUPROTATION> Rotating group 2CH2CH3 by    -50.29879995842357     
 GROUPROTATION> Rotating group O2CH2CH3 by    -8.113287777902141     
Qu       1072 E=      -66.1531487411 steps=  305 RMS= 0.39598E-04 Markov E=    -64.94804745     t=      148.8
 GROUPROTATION> Rotating group COO by    -89.38764574459738     
 GROUPROTATION> Rotating group CH2CH31 by     147.6690525025666     
 GROUPROTATION> Rotating group CH2CH32 by    -30.61485762847871     
Qu       1073 E=      -65.3106667860 steps=  232 RMS= 0.61661E-04 Markov E=    -66.15314874     t=      148.9
 GROUPROTATION> Rotating group AMIDE by     81.23557336737548     
Qu       1074 E=      -67.0188036995 steps=  280 RMS= 0.38513E-04 Markov E=    -65.31066679     t=      149.1
 GROUPROTATION> Rotating group COO by    -128.2860634115538     
 GROUPROTATION> Rotating group NH2 by     169.2797644650284     
 GROUPROTATION> Rotating group CH2CH32 by    -104.2864584233108     
Qu       1075 E=      -65.6952066273 steps=  235 RMS= 0.87030E-04 Markov E=    -67.01880370     t=      149.2
 GROUPROTATION> Rotating group NH2 by    -53.65313933120021     
 GROUPROTATION> Rotating group CH2CH31 by    -145.5436731530246     
 GROUPROTATION> Rotating group CH2CH32 by     83.51173106553129     
 GROUPROTATION> Rotating group O2CH2CH3 by     90.72292690384553     
Qu       1076 E=      -65.8042006584 steps=  272 RMS= 0.73120E-04 Markov E=    -67.01880370     t=      149.4
 GROUPROTATION> Rotating group NH2 by     60.38939795432071     
 GROUPROTATION> Rotating group CH2CH31 by     58.37779123722080     
Qu       1077 E=      -65.4411448294 steps=  254 RMS= 0.44460E-04 Markov E=    -65.80420066     t=      149.5
 GROUPROTATION> Rotating group COO by    -172.2052481217337     
 GROUPROTATION> Rotating group NH2 by     164.6906490252181     
 GROUPROTATION> Rotating group CH2CH31 by    -54.78383035250222     
Qu       1078 E=      -65.4411435047 steps=  234 RMS= 0.98921E-04 Markov E=    -65.80420066     t=      149.7
 GROUPROTATION> Rotating group NH2 by     4.118036819900888     
 GROUPROTATION> Rotating group 2CH2CH3 by     163.1600387865507     
 GROUPROTATION> Rotating group O2CH2CH3 by    -131.6172527671883     
Qu       1079 E=      -65.4411444866 steps=  413 RMS= 0.74760E-04 Markov E=    -65.44114350     t=      149.9
 GROUPROTATION> Rotating group COO by    -158.6418198907611     
 GROUPROTATION> Rotating group NH2 by     88.98570980151194     
 GROUPROTATION> Rotating group AMIDE by     46.23238569891596     
 GROUPROTATION> Rotating group CH2CH32 by    -49.85411945994184     
Qu       1080 E=      -64.7567028382 steps=  258 RMS= 0.66542E-04 Markov E=    -65.44114449     t=      150.1
 GROUPROTATION> Rotating group COO by    -124.7349385363210     
 GROUPROTATION> Rotating group CH2CH31 by   -0.8375882946398305     
 GROUPROTATION> Rotating group CH2CH32 by     84.09010833926453     
 GROUPROTATION> Rotating group O2CH2CH3 by    -119.2206057855065     
Qu       1081 E=      -64.5452271346 steps=  311 RMS= 0.95233E-04 Markov E=    -65.44114449     t=      150.2
 GROUPROTATION> Rotating group NH2 by     71.55699462470463     
 GROUPROTATION> Rotating group AMIDE by    -154.1482904900745     
 GROUPROTATION> Rotating group 2CH2CH3 by    -37.59684059092712     
 GROUPROTATION> Rotating group O2CH2CH3 by    -5.518515865274676     
Qu       1082 E=      -62.4525223848 steps=  266 RMS= 0.40141E-04 Markov E=    -64.54522713     t=      150.4
 GROUPROTATION> Rotating group COO by     36.09692947476294     
 GROUPROTATION> Rotating group CH2CH31 by     176.1236506058962     
 GROUPROTATION> Rotating group 2CH2CH3 by    -48.58332414537259     
Qu       1083 E=      -66.3909809100 steps=  274 RMS= 0.52531E-04 Markov E=    -64.54522713     t=      150.5
 GROUPROTATION> Rotating group COO by    -74.17423558186530     
 GROUPROTATION> Rotating group NH2 by    -113.9392123265942     
 GROUPROTATION> Rotating group AMIDE by    -52.71663602936700     
 GROUPROTATION> Rotating group CH2CH31 by    -18.20066112171942     
 GROUPROTATION> Rotating group CH2CH32 by    -68.86203897786451     
Qu       1084 E=      -65.1383475605 steps=  252 RMS= 0.99390E-04 Markov E=    -66.39098091     t=      150.7
 GROUPROTATION> Rotating group NH2 by    -161.0384849980929     
 GROUPROTATION> Rotating group AMIDE by    -20.25856323089698     
 GROUPROTATION> Rotating group CH2CH31 by     151.9148665840119     
 GROUPROTATION> Rotating group 2CH2CH3 by     39.03855714029824     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.3629338010817     
Qu       1085 E=      -66.2238706998 steps=  226 RMS= 0.88101E-04 Markov E=    -66.39098091     t=      150.8
 GROUPROTATION> Rotating group NH2 by    -133.7025509043863     
Qu       1086 E=      -64.8018963156 steps=  188 RMS= 0.90952E-04 Markov E=    -66.22387070     t=      150.9
 GROUPROTATION> Rotating group CH2CH31 by    -150.0711487960585     
Qu       1087 E=      -65.3241907128 steps=  211 RMS= 0.68259E-04 Markov E=    -66.22387070     t=      151.0
 GROUPROTATION> Rotating group NH2 by     30.56438859544662     
 GROUPROTATION> Rotating group CH2CH32 by     47.10742087773935     
 GROUPROTATION> Rotating group 2CH2CH3 by    -104.7596954290541     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.68187339033940     
Qu       1088 E=      -66.0394695237 steps=  289 RMS= 0.63542E-04 Markov E=    -65.32419071     t=      151.2
 GROUPROTATION> Rotating group CH2CH31 by     54.95195259563222     
 GROUPROTATION> Rotating group CH2CH32 by    -2.837094663166706     
 GROUPROTATION> Rotating group 2CH2CH3 by    -150.5334746999518     
 GROUPROTATION> Rotating group O2CH2CH3 by    -135.2199918270970     
Qu       1089 E=      -64.5131597752 steps=  253 RMS= 0.96569E-04 Markov E=    -66.03946952     t=      151.3
 GROUPROTATION> Rotating group COO by    -34.38216190203983     
 GROUPROTATION> Rotating group NH2 by    -88.92424689297820     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.98767850785892     
Qu       1090 E=      -64.7141317709 steps=  241 RMS= 0.93899E-04 Markov E=    -66.03946952     t=      151.5
 GROUPROTATION> Rotating group COO by     3.694678546647570     
 GROUPROTATION> Rotating group NH2 by    -51.82621931228131     
 GROUPROTATION> Rotating group O2CH2CH3 by     54.48853841328448     
Qu       1091 E=      -65.8664061857 steps=  226 RMS= 0.23904E-04 Markov E=    -66.03946952     t=      151.6
 GROUPROTATION> Rotating group COO by     114.6220787147472     
 GROUPROTATION> Rotating group NH2 by     16.97453089279102     
Qu       1092 E=      -65.8664059614 steps=  215 RMS= 0.58027E-04 Markov E=    -65.86640619     t=      151.7
 GROUPROTATION> Rotating group NH2 by    -81.11363844739741     
 GROUPROTATION> Rotating group CH2CH31 by    -51.54022974197872     
Qu       1093 E=      -64.7141318018 steps=  222 RMS= 0.77929E-04 Markov E=    -65.86640596     t=      151.8
 GROUPROTATION> Rotating group COO by     93.13084620766175     
 GROUPROTATION> Rotating group CH2CH31 by    -34.88522750260202     
Qu       1094 E=      -65.8664061844 steps=  240 RMS= 0.72549E-04 Markov E=    -65.86640596     t=      152.0
 GROUPROTATION> Rotating group COO by     12.77748073828839     
 GROUPROTATION> Rotating group NH2 by     53.71620579449631     
 GROUPROTATION> Rotating group AMIDE by    -54.31387206886210     
 GROUPROTATION> Rotating group CH2CH32 by    -139.4757440180899     
Qu       1095 E=      -64.1841249793 steps=  264 RMS= 0.66747E-04 Markov E=    -65.86640618     t=      152.1
 GROUPROTATION> Rotating group COO by    -7.537949148860522     
 GROUPROTATION> Rotating group NH2 by     121.9743636144963     
 GROUPROTATION> Rotating group CH2CH31 by    -169.2373264230323     
 GROUPROTATION> Rotating group O2CH2CH3 by    -28.14904091408324     
Qu       1096 E=      -65.2726340845 steps=  249 RMS= 0.79198E-04 Markov E=    -64.18412498     t=      152.2
 GROUPROTATION> Rotating group NH2 by     43.85016997689022     
 GROUPROTATION> Rotating group CH2CH32 by     112.4227622908165     
Qu       1097 E=      -65.4411448296 steps=  226 RMS= 0.17562E-04 Markov E=    -65.27263408     t=      152.4
 GROUPROTATION> Rotating group COO by     18.85969391145922     
 GROUPROTATION> Rotating group CH2CH31 by     20.51856829299791     
 GROUPROTATION> Rotating group O2CH2CH3 by    -80.62612589624572     
Qu       1098 E=      -66.7417251654 steps=  275 RMS= 0.94820E-04 Markov E=    -65.44114483     t=      152.5
 GROUPROTATION> Rotating group COO by     97.87863230618018     
 GROUPROTATION> Rotating group AMIDE by    -59.14488001514597     
 GROUPROTATION> Rotating group CH2CH31 by     43.23391681248027     
 GROUPROTATION> Rotating group 2CH2CH3 by     57.32297640802658     
 GROUPROTATION> Rotating group O2CH2CH3 by    -8.869530032610911     
Qu       1099 E=      -66.7417248867 steps=  299 RMS= 0.80741E-04 Markov E=    -66.74172517     t=      152.7
 GROUPROTATION> Rotating group COO by     163.5791685170780     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.045205604301269     
Qu       1100 E=      -66.7417250160 steps=  205 RMS= 0.71085E-04 Markov E=    -66.74172489     t=      152.8
Acceptance ratio for previous     50 steps=  0.7200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
Qu       1101 E=      -66.7417250160 steps=    0 RMS= 0.71085E-04 Markov E=    -66.74172502     t=      152.8
 GROUPROTATION> Rotating group COO by     131.1561817608316     
 GROUPROTATION> Rotating group NH2 by    -126.6058972465852     
 GROUPROTATION> Rotating group AMIDE by    -109.8888731541113     
 GROUPROTATION> Rotating group CH2CH31 by     46.62897217771041     
 GROUPROTATION> Rotating group CH2CH32 by     85.88768346590642     
 GROUPROTATION> Rotating group O2CH2CH3 by    -140.2331200847171     
Qu       1102 E=      -62.1009017219 steps=  264 RMS= 0.87023E-04 Markov E=    -66.74172502     t=      153.0
 GROUPROTATION> Rotating group AMIDE by    -70.01709774970875     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.1989437451109     
Qu       1103 E=      -62.6524438732 steps=  249 RMS= 0.88240E-04 Markov E=    -66.74172502     t=      153.1
 GROUPROTATION> Rotating group COO by    -93.99951404847749     
 GROUPROTATION> Rotating group NH2 by     175.3207044690822     
 GROUPROTATION> Rotating group AMIDE by     17.75730805737647     
 GROUPROTATION> Rotating group CH2CH32 by     47.20159189845996     
Qu       1104 E=      -66.0781738838 steps=  260 RMS= 0.55543E-04 Markov E=    -66.74172502     t=      153.3
 GROUPROTATION> Rotating group COO by     148.2840926661269     
 GROUPROTATION> Rotating group CH2CH31 by    -137.4406482147195     
 GROUPROTATION> Rotating group 2CH2CH3 by    -77.21161523128343     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.0630718136438     
Qu       1105 E=      -61.7590587209 steps=  242 RMS= 0.99764E-04 Markov E=    -66.07817388     t=      153.4
 GROUPROTATION> Rotating group NH2 by    -17.88440952276208     
 GROUPROTATION> Rotating group CH2CH32 by     71.29633361734935     
 GROUPROTATION> Rotating group O2CH2CH3 by     75.97071104014013     
Qu       1106 E=      -62.8140201274 steps=  320 RMS= 0.67607E-04 Markov E=    -66.07817388     t=      153.6
 GROUPROTATION> Rotating group COO by    -91.71023374925261     
 GROUPROTATION> Rotating group CH2CH31 by    -172.0365069331376     
 GROUPROTATION> Rotating group CH2CH32 by     85.91837707671957     
Qu       1107 E=      -65.6762869005 steps=  311 RMS= 0.90668E-04 Markov E=    -66.07817388     t=      153.8
 GROUPROTATION> Rotating group COO by    -142.0704251018286     
 GROUPROTATION> Rotating group NH2 by     107.1408747368683     
 GROUPROTATION> Rotating group 2CH2CH3 by    -21.25994195984940     
 GROUPROTATION> Rotating group O2CH2CH3 by     43.55711286202730     
Qu       1108 E=      -66.7792600432 steps=  271 RMS= 0.41068E-04 Markov E=    -65.67628690     t=      153.9
 GROUPROTATION> Rotating group AMIDE by    -67.17784425091334     
 GROUPROTATION> Rotating group O2CH2CH3 by    -65.92060028085373     
Qu       1109 E=      -65.6872607061 steps=  271 RMS= 0.65904E-04 Markov E=    -66.77926004     t=      154.1
 GROUPROTATION> Rotating group COO by    -140.1179472017325     
Qu       1110 E=      -65.6872612092 steps=  208 RMS= 0.60587E-04 Markov E=    -65.68726071     t=      154.2
 GROUPROTATION> Rotating group NH2 by    -52.64643952065096     
Qu       1111 E=      -65.6872612572 steps=  217 RMS= 0.49522E-04 Markov E=    -65.68726121     t=      154.3
 GROUPROTATION> Rotating group COO by    -149.5859367554555     
 GROUPROTATION> Rotating group NH2 by    -72.65482623238462     
 GROUPROTATION> Rotating group CH2CH31 by     19.35402656319030     
 GROUPROTATION> Rotating group CH2CH32 by     10.15477563145668     
Qu       1112 E=      -64.4450548403 steps=  235 RMS= 0.77216E-04 Markov E=    -65.68726126     t=      154.5
 GROUPROTATION> Rotating group AMIDE by     13.31567393320894     
Qu       1113 E=      -65.6872613058 steps=  220 RMS= 0.39968E-04 Markov E=    -65.68726126     t=      154.6
 GROUPROTATION> Rotating group AMIDE by    -137.5807370306746     
 GROUPROTATION> Rotating group CH2CH31 by     131.3457493780321     
 GROUPROTATION> Rotating group O2CH2CH3 by    -123.8470560318500     
Qu       1114 E=      -60.0395999231 steps=  271 RMS= 0.52206E-04 Markov E=    -65.68726131     t=      154.7
 GROUPROTATION> Rotating group COO by    -85.08735581557617     
 GROUPROTATION> Rotating group CH2CH32 by    -150.6671571620320     
Qu       1115 E=      -65.0784127354 steps=  241 RMS= 0.88077E-04 Markov E=    -65.68726131     t=      154.9
 GROUPROTATION> Rotating group COO by    -121.2874633612818     
 GROUPROTATION> Rotating group NH2 by     82.23256530437335     
 GROUPROTATION> Rotating group O2CH2CH3 by    -125.7976947427068     
Qu       1116 E=      -62.9035283480 steps=  203 RMS= 0.73980E-04 Markov E=    -65.68726131     t=      155.0
 GROUPROTATION> Rotating group COO by    -17.46863105954699     
 GROUPROTATION> Rotating group AMIDE by     124.2088206916825     
Qu       1117 E=      -65.6872613049 steps=  305 RMS= 0.70548E-04 Markov E=    -65.68726131     t=      155.1
 GROUPROTATION> Rotating group AMIDE by    -63.21774301278298     
 GROUPROTATION> Rotating group CH2CH31 by     14.78783070442524     
 GROUPROTATION> Rotating group O2CH2CH3 by     7.189895419203117     
Qu       1118 E=      -65.6872613046 steps=  248 RMS= 0.82850E-04 Markov E=    -65.68726130     t=      155.3
 GROUPROTATION> Rotating group NH2 by     85.63550798510668     
 GROUPROTATION> Rotating group CH2CH32 by     87.32262792280351     
 GROUPROTATION> Rotating group 2CH2CH3 by     138.8536641342455     
Qu       1119 E=      -65.6639975139 steps=  288 RMS= 0.83290E-04 Markov E=    -65.68726130     t=      155.4
 GROUPROTATION> Rotating group AMIDE by     63.37566007913254     
 GROUPROTATION> Rotating group CH2CH31 by     177.2048540928062     
 GROUPROTATION> Rotating group CH2CH32 by    -98.17852121009430     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.2630347431768     
Qu       1120 E=      -64.6721276025 steps=  326 RMS= 0.90859E-04 Markov E=    -65.66399751     t=      155.6
 GROUPROTATION> Rotating group NH2 by     133.3375896794278     
 GROUPROTATION> Rotating group 2CH2CH3 by     48.55368454846725     
Qu       1121 E=      -64.2264351069 steps=  239 RMS= 0.52090E-04 Markov E=    -65.66399751     t=      155.8
 GROUPROTATION> Rotating group COO by    -71.42689543447604     
 GROUPROTATION> Rotating group NH2 by    -80.37087556654230     
 GROUPROTATION> Rotating group CH2CH31 by     86.66622991844545     
 GROUPROTATION> Rotating group CH2CH32 by    -119.1524436053418     
Qu       1122 E=      -63.1876578808 steps=  256 RMS= 0.62103E-04 Markov E=    -64.22643511     t=      155.9
 GROUPROTATION> Rotating group AMIDE by    -113.9329063886988     
Qu       1123 E=      -61.6007553870 steps=  305 RMS= 0.80835E-04 Markov E=    -63.18765788     t=      156.1
 GROUPROTATION> Rotating group 2CH2CH3 by     77.23874204899953     
Qu       1124 E=      -56.3070022349 steps=  213 RMS= 0.86747E-04 Markov E=    -63.18765788     t=      156.2
 GROUPROTATION> Rotating group AMIDE by     34.92140584358413     
Qu       1125 E=      -63.1876578767 steps=  222 RMS= 0.33214E-04 Markov E=    -63.18765788     t=      156.3
 GROUPROTATION> Rotating group NH2 by    -179.5705668864129     
Qu       1126 E=      -62.5490130759 steps=  229 RMS= 0.83446E-04 Markov E=    -63.18765788     t=      156.5
Qu       1127 E=      -62.5490130759 steps=    0 RMS= 0.83446E-04 Markov E=    -62.54901308     t=      156.5
 GROUPROTATION> Rotating group COO by    -3.616884583569462     
 GROUPROTATION> Rotating group NH2 by    -144.8567579850704     
 GROUPROTATION> Rotating group AMIDE by    -20.87417505670419     
 GROUPROTATION> Rotating group CH2CH32 by    -111.5772250418165     
 GROUPROTATION> Rotating group 2CH2CH3 by    -51.84699382683995     
Qu       1128 E=      -65.4411448289 steps=  247 RMS= 0.53125E-04 Markov E=    -62.54901308     t=      156.6
 GROUPROTATION> Rotating group COO by     29.62379163118695     
 GROUPROTATION> Rotating group NH2 by     178.9591784429625     
 GROUPROTATION> Rotating group AMIDE by     106.0495478328559     
 GROUPROTATION> Rotating group CH2CH32 by     77.25693433277443     
 GROUPROTATION> Rotating group O2CH2CH3 by    -132.3074750499680     
Qu       1129 E=      -61.7881312742 steps=  400 RMS= 0.87293E-04 Markov E=    -65.44114483     t=      156.9
 GROUPROTATION> Rotating group NH2 by     149.4630615158504     
 GROUPROTATION> Rotating group CH2CH31 by     173.7120218016102     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.3687493511103     
 GROUPROTATION> Rotating group O2CH2CH3 by     44.96356831782360     
Qu       1130 E=      -58.9681143769 steps=  298 RMS= 0.81304E-04 Markov E=    -65.44114483     t=      157.0
 GROUPROTATION> Rotating group COO by    -119.5619406142011     
 GROUPROTATION> Rotating group AMIDE by     66.73456086355226     
 GROUPROTATION> Rotating group CH2CH32 by     65.95538208213245     
Qu       1131 E=      -63.4950863716 steps=  288 RMS= 0.64908E-04 Markov E=    -65.44114483     t=      157.2
 GROUPROTATION> Rotating group COO by     87.98732998067611     
 GROUPROTATION> Rotating group NH2 by    -154.7489071158353     
 GROUPROTATION> Rotating group CH2CH32 by    -91.22157717860836     
Qu       1132 E=      -65.8365430781 steps=  233 RMS= 0.73784E-04 Markov E=    -65.44114483     t=      157.3
 GROUPROTATION> Rotating group NH2 by    -115.8734747630805     
 GROUPROTATION> Rotating group AMIDE by     175.8473433368627     
Qu       1133 E=      -62.5213321132 steps=  213 RMS= 0.42967E-04 Markov E=    -65.83654308     t=      157.5
 GROUPROTATION> Rotating group NH2 by     156.8868743908415     
Qu       1134 E=      -65.2726342721 steps=  205 RMS= 0.57516E-04 Markov E=    -65.83654308     t=      157.6
 GROUPROTATION> Rotating group COO by     84.26279547753207     
 GROUPROTATION> Rotating group NH2 by    -133.4528202251115     
 GROUPROTATION> Rotating group AMIDE by    -161.6222295861398     
 GROUPROTATION> Rotating group CH2CH31 by    -141.8061662285109     
 GROUPROTATION> Rotating group CH2CH32 by     145.2447463942323     
Qu       1135 E=      -64.4612849606 steps=  242 RMS= 0.75668E-04 Markov E=    -65.27263427     t=      157.7
 GROUPROTATION> Rotating group COO by     68.87104679516914     
 GROUPROTATION> Rotating group NH2 by     24.48239523854537     
 GROUPROTATION> Rotating group CH2CH32 by    -148.6847178279126     
Qu       1136 E=      -63.4950867133 steps=  236 RMS= 0.27961E-04 Markov E=    -65.27263427     t=      157.8
 GROUPROTATION> Rotating group COO by     56.51854222382312     
 GROUPROTATION> Rotating group NH2 by    -65.42544418950317     
Qu       1137 E=      -65.8365430337 steps=  211 RMS= 0.86819E-04 Markov E=    -65.27263427     t=      157.9
 GROUPROTATION> Rotating group AMIDE by     119.0730978221925     
 GROUPROTATION> Rotating group 2CH2CH3 by    -107.5127911745720     
Qu       1138 E=      -66.0634196634 steps=  289 RMS= 0.95389E-04 Markov E=    -65.83654303     t=      158.1
 GROUPROTATION> Rotating group NH2 by    -128.4149388650636     
Qu       1139 E=      -64.9480478103 steps=  207 RMS= 0.57912E-04 Markov E=    -66.06341966     t=      158.2
 GROUPROTATION> Rotating group COO by    -176.3499876760173     
 GROUPROTATION> Rotating group NH2 by     179.1875675357042     
 GROUPROTATION> Rotating group CH2CH32 by     92.07396617509880     
 GROUPROTATION> Rotating group 2CH2CH3 by    -20.40014228336458     
Qu       1140 E=      -65.0932315533 steps=  234 RMS= 0.80630E-04 Markov E=    -66.06341966     t=      158.4
 GROUPROTATION> Rotating group NH2 by     55.71840670841350     
 GROUPROTATION> Rotating group CH2CH32 by     143.5711211181992     
 GROUPROTATION> Rotating group 2CH2CH3 by     105.5233697631555     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.11707829796846     
Qu       1141 E=      -60.6688962749 steps=  216 RMS= 0.72128E-04 Markov E=    -66.06341966     t=      158.5
 GROUPROTATION> Rotating group COO by     173.7194862798770     
 GROUPROTATION> Rotating group CH2CH31 by    -127.2739562411824     
 GROUPROTATION> Rotating group 2CH2CH3 by     48.43807959686300     
Qu       1142 E=      -65.1370375804 steps=  219 RMS= 0.54320E-04 Markov E=    -66.06341966     t=      158.6
 GROUPROTATION> Rotating group NH2 by     60.32282671294576     
 GROUPROTATION> Rotating group CH2CH31 by    -67.29998104296102     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.98318553123408     
Qu       1143 E=      -64.5445617150 steps=  286 RMS= 0.87533E-04 Markov E=    -66.06341966     t=      158.8
 GROUPROTATION> Rotating group COO by    -151.8175594507946     
 GROUPROTATION> Rotating group NH2 by     142.1027164245117     
Qu       1144 E=      -63.3829524392 steps=  202 RMS= 0.95143E-04 Markov E=    -64.54456172     t=      158.9
 GROUPROTATION> Rotating group NH2 by     99.70160724177187     
 GROUPROTATION> Rotating group CH2CH31 by    -128.3405274919970     
Qu       1145 E=      -62.4577738286 steps=  218 RMS= 0.67269E-04 Markov E=    -64.54456172     t=      159.0
 GROUPROTATION> Rotating group COO by     22.46895552947533     
 GROUPROTATION> Rotating group NH2 by     179.7192824186700     
Qu       1146 E=      -63.6023666429 steps=  213 RMS= 0.83185E-04 Markov E=    -62.45777383     t=      159.1
 GROUPROTATION> Rotating group COO by    -117.0083186093671     
 GROUPROTATION> Rotating group NH2 by    -106.3597820975449     
 GROUPROTATION> Rotating group AMIDE by     120.4921392951354     
Qu       1147 E=      -65.8033263967 steps=  216 RMS= 0.96534E-04 Markov E=    -63.60236664     t=      159.2
 GROUPROTATION> Rotating group COO by     169.9186615111192     
 GROUPROTATION> Rotating group O2CH2CH3 by    -144.9545399439982     
Qu       1148 E=      -67.5682017807 steps=  282 RMS= 0.54811E-04 Markov E=    -65.80332640     t=      159.4
 GROUPROTATION> Rotating group COO by     162.5690325101145     
 GROUPROTATION> Rotating group AMIDE by     115.2698558823760     
 GROUPROTATION> Rotating group CH2CH32 by     156.1045129012617     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.52883902339332     
Qu       1149 E=      -62.4526379875 steps=  254 RMS= 0.40846E-04 Markov E=    -67.56820178     t=      159.5
 GROUPROTATION> Rotating group COO by    -101.5118114468301     
 GROUPROTATION> Rotating group O2CH2CH3 by     35.07152972337479     
Qu       1150 E=      -67.5682012966 steps=  241 RMS= 0.81219E-04 Markov E=    -67.56820178     t=      159.7
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    -63.53221804364095     
 GROUPROTATION> Rotating group NH2 by     92.67058491647947     
 GROUPROTATION> Rotating group O2CH2CH3 by     71.10706184414857     
Qu       1151 E=      -67.0188034711 steps=  329 RMS= 0.70215E-04 Markov E=    -67.56820130     t=      159.9
 GROUPROTATION> Rotating group COO by     4.418196828286316     
 GROUPROTATION> Rotating group NH2 by    -92.49254008655869     
 GROUPROTATION> Rotating group CH2CH32 by    -81.06625931463854     
Qu       1152 E=      -65.6778330859 steps=  231 RMS= 0.60173E-04 Markov E=    -67.56820130     t=      160.0
 GROUPROTATION> Rotating group NH2 by    -21.19794484527532     
 GROUPROTATION> Rotating group O2CH2CH3 by   -0.7420364926633560     
Qu       1153 E=      -67.5682012433 steps=  199 RMS= 0.68614E-04 Markov E=    -67.56820130     t=      160.1
 GROUPROTATION> Rotating group NH2 by     174.2098571718595     
 GROUPROTATION> Rotating group CH2CH31 by     3.803536839386000     
Qu       1154 E=      -67.0188034720 steps=  251 RMS= 0.40621E-04 Markov E=    -67.56820124     t=      160.2
 GROUPROTATION> Rotating group COO by     130.1143070784694     
 GROUPROTATION> Rotating group NH2 by    -160.7476080263330     
 GROUPROTATION> Rotating group 2CH2CH3 by     146.0395461422827     
Qu       1155 E=      -64.8377580831 steps=  358 RMS= 0.70094E-04 Markov E=    -67.01880347     t=      160.4
 GROUPROTATION> Rotating group NH2 by     83.70637972474279     
 GROUPROTATION> Rotating group AMIDE by     65.64716107566146     
 GROUPROTATION> Rotating group CH2CH32 by    -48.83543377365502     
 GROUPROTATION> Rotating group O2CH2CH3 by    -41.79136606675211     
Qu       1156 E=      -66.3329553562 steps=  308 RMS= 0.47365E-04 Markov E=    -67.01880347     t=      160.6
Qu       1157 E=      -66.3329553562 steps=    0 RMS= 0.47365E-04 Markov E=    -66.33295536     t=      160.6
 GROUPROTATION> Rotating group CH2CH31 by     132.0488627671998     
 GROUPROTATION> Rotating group O2CH2CH3 by    -24.15609591642830     
Qu       1158 E=      -66.4570579557 steps=  259 RMS= 0.64121E-04 Markov E=    -66.33295536     t=      160.8
 GROUPROTATION> Rotating group COO by    -37.50836815236283     
 GROUPROTATION> Rotating group AMIDE by    -173.4407699049382     
 GROUPROTATION> Rotating group CH2CH32 by     78.48545425793553     
Qu       1159 E=      -63.0033164958 steps=  230 RMS= 0.16027E-04 Markov E=    -66.45705796     t=      160.9
 GROUPROTATION> Rotating group COO by    -109.4746744143313     
 GROUPROTATION> Rotating group NH2 by     103.7063524047668     
 GROUPROTATION> Rotating group CH2CH31 by    -93.40470497794226     
 GROUPROTATION> Rotating group CH2CH32 by     47.58701525901534     
 GROUPROTATION> Rotating group O2CH2CH3 by     159.2365912050450     
Qu       1160 E=      -61.7894945543 steps=  332 RMS= 0.96061E-04 Markov E=    -63.00331650     t=      161.1
 GROUPROTATION> Rotating group COO by     125.4217021763550     
 GROUPROTATION> Rotating group CH2CH31 by     41.25006097087752     
Qu       1161 E=      -63.0033170778 steps=  237 RMS= 0.99478E-05 Markov E=    -63.00331650     t=      161.2
 GROUPROTATION> Rotating group NH2 by    -140.8535823969657     
 GROUPROTATION> Rotating group AMIDE by     22.25625023232366     
 GROUPROTATION> Rotating group CH2CH32 by    -121.4389485149616     
 GROUPROTATION> Rotating group 2CH2CH3 by     85.11027215333957     
Qu       1162 E=      -64.5445617225 steps=  254 RMS= 0.69987E-04 Markov E=    -63.00331708     t=      161.4
 GROUPROTATION> Rotating group COO by    -82.80627982623557     
 GROUPROTATION> Rotating group NH2 by    -155.2128241564764     
 GROUPROTATION> Rotating group 2CH2CH3 by     162.9718464548218     
 GROUPROTATION> Rotating group O2CH2CH3 by     137.1215264771990     
Qu       1163 E=      -57.7748774245 steps=  236 RMS= 0.86009E-04 Markov E=    -64.54456172     t=      161.5
 GROUPROTATION> Rotating group COO by    -149.0123632968465     
 GROUPROTATION> Rotating group NH2 by     147.5278756205916     
 GROUPROTATION> Rotating group AMIDE by     62.24792106113507     
Qu       1164 E=      -63.3829526854 steps=  234 RMS= 0.52580E-04 Markov E=    -64.54456172     t=      161.6
Qu       1165 E=      -64.5445617225 steps=    0 RMS= 0.69987E-04 Markov E=    -64.54456172     t=      161.6
 GROUPROTATION> Rotating group COO by    -12.17669898748447     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.95380210005440     
Qu       1166 E=      -65.2587019377 steps=  262 RMS= 0.64040E-04 Markov E=    -64.54456172     t=      161.8
 GROUPROTATION> Rotating group NH2 by    -56.12175395414555     
Qu       1167 E=      -65.2587019229 steps=  213 RMS= 0.64456E-04 Markov E=    -65.25870194     t=      161.9
 GROUPROTATION> Rotating group COO by    -120.6439620955684     
 GROUPROTATION> Rotating group NH2 by     89.00368228866219     
 GROUPROTATION> Rotating group AMIDE by     99.80688451826644     
Qu       1168 E=      -66.4570579563 steps=  279 RMS= 0.31924E-04 Markov E=    -65.25870192     t=      162.1
 GROUPROTATION> Rotating group NH2 by    -147.4960859553153     
 GROUPROTATION> Rotating group AMIDE by    -31.58519772085074     
 GROUPROTATION> Rotating group CH2CH31 by     74.27266551561998     
 GROUPROTATION> Rotating group 2CH2CH3 by    -51.34110041869725     
Qu       1169 E=      -67.7948991696 steps=  279 RMS= 0.76173E-04 Markov E=    -66.45705796     t=      162.2
 GROUPROTATION> Rotating group COO by     126.8961915052235     
 GROUPROTATION> Rotating group AMIDE by     162.0726233826100     
 GROUPROTATION> Rotating group CH2CH31 by     18.67427054627062     
 GROUPROTATION> Rotating group CH2CH32 by     132.8672480070635     
Qu       1170 E=      -65.0932317780 steps=  227 RMS= 0.85334E-04 Markov E=    -67.79489917     t=      162.3
 GROUPROTATION> Rotating group NH2 by    -69.42870513472580     
 GROUPROTATION> Rotating group CH2CH31 by    -91.95686909786507     
 GROUPROTATION> Rotating group 2CH2CH3 by     170.9708906424025     
Qu       1171 E=      -64.9426963750 steps=  309 RMS= 0.84784E-04 Markov E=    -67.79489917     t=      162.5
 GROUPROTATION> Rotating group CH2CH31 by     76.78910553162265     
 GROUPROTATION> Rotating group CH2CH32 by    -160.8893898557734     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.2306773718254     
Qu       1172 E=      -64.9409658082 steps=  270 RMS= 0.97062E-04 Markov E=    -64.94269638     t=      162.7
 GROUPROTATION> Rotating group O2CH2CH3 by    0.7810586645014972     
Qu       1173 E=      -64.9409656591 steps=  200 RMS= 0.90972E-04 Markov E=    -64.94096581     t=      162.8
 GROUPROTATION> Rotating group NH2 by    -46.34297819878729     
 GROUPROTATION> Rotating group CH2CH32 by    -103.3978036782720     
 GROUPROTATION> Rotating group O2CH2CH3 by     122.9663673490484     
Qu       1174 E=      -65.8042002012 steps=  279 RMS= 0.88071E-04 Markov E=    -64.94096566     t=      162.9
 GROUPROTATION> Rotating group CH2CH32 by     22.97487691488953     
 GROUPROTATION> Rotating group O2CH2CH3 by    -20.70603700359179     
Qu       1175 E=      -65.8042002029 steps=  277 RMS= 0.80104E-04 Markov E=    -65.80420020     t=      163.1
 GROUPROTATION> Rotating group COO by     161.5024101671325     
 GROUPROTATION> Rotating group NH2 by    -84.03349550654220     
 GROUPROTATION> Rotating group AMIDE by    -143.3195700374492     
 GROUPROTATION> Rotating group O2CH2CH3 by     154.4866963234677     
Qu       1176 E=      -60.9069450764 steps=  221 RMS= 0.56961E-04 Markov E=    -65.80420020     t=      163.2
 GROUPROTATION> Rotating group COO by     133.4044250667982     
 GROUPROTATION> Rotating group O2CH2CH3 by     112.4691445228923     
Qu       1177 E=      -65.1102145949 steps=  258 RMS= 0.86464E-04 Markov E=    -65.80420020     t=      163.4
 GROUPROTATION> Rotating group COO by     82.90169938746432     
 GROUPROTATION> Rotating group NH2 by    -85.20055176571813     
 GROUPROTATION> Rotating group CH2CH32 by    -69.35863506191644     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.26140627783700     
Qu       1178 E=      -67.1538362130 steps=  245 RMS= 0.95500E-04 Markov E=    -65.11021459     t=      163.5
 GROUPROTATION> Rotating group NH2 by    -116.3717411229295     
 GROUPROTATION> Rotating group CH2CH31 by    -29.12884481904130     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.27806500545408     
Qu       1179 E=      -67.7948994176 steps=  229 RMS= 0.54204E-04 Markov E=    -67.15383621     t=      163.6
 GROUPROTATION> Rotating group COO by    -31.17644052697498     
 GROUPROTATION> Rotating group NH2 by    -37.27063370668009     
 GROUPROTATION> Rotating group AMIDE by    -1.272840649407565     
 GROUPROTATION> Rotating group CH2CH31 by     114.9313743216516     
 GROUPROTATION> Rotating group CH2CH32 by    -30.13250867188749     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.1248244344949     
Qu       1180 E=      -65.2549830970 steps=  284 RMS= 0.51728E-04 Markov E=    -67.79489942     t=      163.8
 GROUPROTATION> Rotating group COO by     147.3134044269003     
 GROUPROTATION> Rotating group NH2 by    -115.3166968293823     
 GROUPROTATION> Rotating group AMIDE by     103.4817369178542     
 GROUPROTATION> Rotating group CH2CH32 by     61.50509795273166     
 GROUPROTATION> Rotating group O2CH2CH3 by    -78.84075785930150     
Qu       1181 E=      -66.0634192556 steps=  286 RMS= 0.77134E-04 Markov E=    -67.79489942     t=      164.0
 GROUPROTATION> Rotating group COO by     164.0422444424241     
 GROUPROTATION> Rotating group NH2 by    -52.55279327274597     
 GROUPROTATION> Rotating group AMIDE by    -46.95576800224014     
 GROUPROTATION> Rotating group CH2CH31 by    -63.51100620857319     
 GROUPROTATION> Rotating group 2CH2CH3 by    -136.4136999338920     
Qu       1182 E=      -62.6951431353 steps=  266 RMS= 0.59236E-04 Markov E=    -66.06341926     t=      164.1
 GROUPROTATION> Rotating group CH2CH31 by     76.24119839351565     
Qu       1183 E=      -65.2139286799 steps=  229 RMS= 0.43150E-04 Markov E=    -66.06341926     t=      164.2
 GROUPROTATION> Rotating group COO by     174.2262337564696     
 GROUPROTATION> Rotating group NH2 by     29.09427771091226     
 GROUPROTATION> Rotating group CH2CH32 by    -37.08078914276496     
Qu       1184 E=      -65.2139289576 steps=  212 RMS= 0.42173E-04 Markov E=    -65.21392868     t=      164.4
 GROUPROTATION> Rotating group COO by     32.02501415082049     
 GROUPROTATION> Rotating group CH2CH31 by     93.33291257110045     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.08383279422545     
Qu       1185 E=      -65.1370376106 steps=  225 RMS= 0.90223E-04 Markov E=    -65.21392896     t=      164.5
 GROUPROTATION> Rotating group COO by    -162.0590075363134     
 GROUPROTATION> Rotating group NH2 by     89.97016936106890     
 GROUPROTATION> Rotating group CH2CH31 by     82.33522488234458     
 GROUPROTATION> Rotating group CH2CH32 by    -122.6321213720799     
 GROUPROTATION> Rotating group O2CH2CH3 by     129.8364289382002     
Qu       1186 E=      -61.6007549630 steps=  298 RMS= 0.70817E-04 Markov E=    -65.13703761     t=      164.6
 GROUPROTATION> Rotating group COO by    -118.2112357546179     
 GROUPROTATION> Rotating group NH2 by     179.7304211397097     
 GROUPROTATION> Rotating group CH2CH31 by    -53.10913055454922     
 GROUPROTATION> Rotating group 2CH2CH3 by    -177.3083233696701     
Qu       1187 E=      -62.6403168392 steps=  292 RMS= 0.73875E-04 Markov E=    -65.13703761     t=      164.8
 GROUPROTATION> Rotating group CH2CH32 by    -150.0647139559201     
Qu       1188 E=      -64.4009359824 steps=  211 RMS= 0.46938E-04 Markov E=    -65.13703761     t=      164.9
 GROUPROTATION> Rotating group COO by    -128.5798253535876     
 GROUPROTATION> Rotating group NH2 by    -82.97481235163082     
Qu       1189 E=      -63.2830788751 steps=  214 RMS= 0.39030E-04 Markov E=    -64.40093598     t=      165.1
 GROUPROTATION> Rotating group CH2CH31 by     160.2697650968432     
 GROUPROTATION> Rotating group CH2CH32 by     79.96058049493685     
 GROUPROTATION> Rotating group O2CH2CH3 by    -102.3780964588604     
Qu       1190 E=      -62.0722782905 steps=  240 RMS= 0.42788E-04 Markov E=    -64.40093598     t=      165.2
 GROUPROTATION> Rotating group NH2 by    -175.6162029627907     
 GROUPROTATION> Rotating group CH2CH31 by    -100.2340424367112     
 GROUPROTATION> Rotating group CH2CH32 by   -0.2405939655575118     
Qu       1191 E=      -63.4099481759 steps=  236 RMS= 0.76459E-04 Markov E=    -64.40093598     t=      165.3
 GROUPROTATION> Rotating group COO by    -121.0046057353387     
 GROUPROTATION> Rotating group NH2 by    -151.9067256420204     
 GROUPROTATION> Rotating group CH2CH31 by    -153.0733238802662     
Qu       1192 E=      -63.4099476378 steps=  245 RMS= 0.78162E-04 Markov E=    -64.40093598     t=      165.5
 GROUPROTATION> Rotating group COO by    -155.6095322261615     
 GROUPROTATION> Rotating group NH2 by     113.8476621647679     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.27094905931613     
Qu       1193 E=      -64.5501263344 steps=  221 RMS= 0.61874E-04 Markov E=    -63.40994764     t=      165.6
 GROUPROTATION> Rotating group COO by    -144.7926101185378     
 GROUPROTATION> Rotating group NH2 by     144.5755718285912     
 GROUPROTATION> Rotating group CH2CH31 by    -106.5260838813915     
 GROUPROTATION> Rotating group O2CH2CH3 by    -150.7739979622738     
Qu       1194 E=      -60.4885098990 steps=  292 RMS= 0.51480E-04 Markov E=    -64.55012633     t=      165.7
 GROUPROTATION> Rotating group COO by    -108.4626105105269     
 GROUPROTATION> Rotating group NH2 by    -64.16595221820810     
 GROUPROTATION> Rotating group AMIDE by    -120.2298093598831     
 GROUPROTATION> Rotating group CH2CH32 by     80.79740537467173     
 GROUPROTATION> Rotating group O2CH2CH3 by    -92.51228419368445     
Qu       1195 E=      -64.0695957946 steps=  393 RMS= 0.78003E-04 Markov E=    -64.55012633     t=      166.0
 GROUPROTATION> Rotating group CH2CH31 by    -174.0975742376131     
Qu       1196 E=      -64.6758857236 steps=  234 RMS= 0.85746E-04 Markov E=    -64.06959579     t=      166.1
 GROUPROTATION> Rotating group COO by    -139.7550366922803     
 GROUPROTATION> Rotating group NH2 by    -119.0530095381166     
Qu       1197 E=      -65.4174787285 steps=  203 RMS= 0.85785E-04 Markov E=    -64.67588572     t=      166.2
 GROUPROTATION> Rotating group CH2CH31 by    -108.6174010851452     
 GROUPROTATION> Rotating group CH2CH32 by     10.91703955693730     
Qu       1198 E=      -64.0034455729 steps=  232 RMS= 0.79742E-04 Markov E=    -65.41747873     t=      166.4
 GROUPROTATION> Rotating group COO by     78.23221417436049     
 GROUPROTATION> Rotating group AMIDE by    -152.1741428541499     
 GROUPROTATION> Rotating group 2CH2CH3 by     118.0956647925293     
Qu       1199 E=      -59.7632286235 steps=  243 RMS= 0.72919E-04 Markov E=    -65.41747873     t=      166.5
 GROUPROTATION> Rotating group COO by     39.18453488366035     
 GROUPROTATION> Rotating group NH2 by     42.77256434044025     
 GROUPROTATION> Rotating group AMIDE by    -178.1401843325768     
 GROUPROTATION> Rotating group CH2CH31 by    -52.33392134604993     
 GROUPROTATION> Rotating group O2CH2CH3 by    -61.50973987293540     
Qu       1200 E=      -63.6845027135 steps=  255 RMS= 0.87526E-04 Markov E=    -65.41747873     t=      166.6
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 AMIDE by    -123.4087276227919     
 GROUPROTATION> Rotating group CH2CH32 by    -10.14343815764619     
Qu       1201 E=      -62.4408710732 steps=  281 RMS= 0.56468E-04 Markov E=    -65.41747873     t=      166.8
 GROUPROTATION> Rotating group NH2 by    -39.48379487857115     
 GROUPROTATION> Rotating group AMIDE by    -87.10373758357218     
 GROUPROTATION> Rotating group CH2CH32 by     141.2037331133673     
Qu       1202 E=      -60.8127331857 steps=  260 RMS= 0.54765E-04 Markov E=    -65.41747873     t=      167.0
 GROUPROTATION> Rotating group COO by     110.9216858249111     
 GROUPROTATION> Rotating group NH2 by     167.4640233921565     
 GROUPROTATION> Rotating group CH2CH31 by    -17.03613351804384     
Qu       1203 E=      -64.6758857540 steps=  224 RMS= 0.16919E-04 Markov E=    -65.41747873     t=      167.1
 GROUPROTATION> Rotating group COO by     55.21275303608560     
 GROUPROTATION> Rotating group NH2 by    -128.8823396424556     
 GROUPROTATION> Rotating group AMIDE by    -33.53889133781848     
 GROUPROTATION> Rotating group CH2CH31 by     11.12510752845916     
 GROUPROTATION> Rotating group CH2CH32 by    -57.68180039832972     
 GROUPROTATION> Rotating group 2CH2CH3 by     129.1865423335074     
Qu       1204 E=      -68.3789792741 steps=  332 RMS= 0.82363E-04 Markov E=    -65.41747873     t=      167.3
 GROUPROTATION> Rotating group COO by     160.0756039985305     
Qu       1205 E=      -68.3789785472 steps=  184 RMS= 0.59897E-04 Markov E=    -68.37897927     t=      167.4
 GROUPROTATION> Rotating group NH2 by     159.3087708550263     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.4245466753426     
Qu       1206 E=      -65.4174786337 steps=  210 RMS= 0.89825E-04 Markov E=    -68.37897855     t=      167.5
 GROUPROTATION> Rotating group COO by    -80.58745121163689     
 GROUPROTATION> Rotating group NH2 by    -126.9787170481540     
 GROUPROTATION> Rotating group 2CH2CH3 by    -23.17496606701832     
Qu       1207 E=      -65.7929311466 steps=  236 RMS= 0.29314E-04 Markov E=    -65.41747863     t=      167.7
 GROUPROTATION> Rotating group COO by    -167.5764057204257     
 GROUPROTATION> Rotating group CH2CH32 by    -135.6656899144562     
 GROUPROTATION> Rotating group O2CH2CH3 by    -70.69044412734596     
Qu       1208 E=      -63.8503495513 steps=  272 RMS= 0.88904E-04 Markov E=    -65.79293115     t=      167.8
 GROUPROTATION> Rotating group COO by    -28.57299306055616     
 GROUPROTATION> Rotating group NH2 by    -77.06319430844096     
 GROUPROTATION> Rotating group CH2CH31 by    -66.22842597653899     
 GROUPROTATION> Rotating group CH2CH32 by     40.64981635652185     
Qu       1209 E=      -63.1968287199 steps=  265 RMS= 0.75543E-04 Markov E=    -65.79293115     t=      168.0
 GROUPROTATION> Rotating group COO by    -115.6230534969155     
 GROUPROTATION> Rotating group CH2CH31 by     23.20096872334101     
Qu       1210 E=      -65.7929313130 steps=  207 RMS= 0.82029E-04 Markov E=    -65.79293115     t=      168.1
 GROUPROTATION> Rotating group COO by    -49.46464524238605     
 GROUPROTATION> Rotating group NH2 by     80.10254252578963     
 GROUPROTATION> Rotating group CH2CH32 by     69.97963880550444     
 GROUPROTATION> Rotating group 2CH2CH3 by    0.5898072286636946     
Qu       1211 E=      -63.9949488934 steps=  250 RMS= 0.69702E-04 Markov E=    -65.79293131     t=      168.2
 GROUPROTATION> Rotating group COO by     113.2193091079659     
 GROUPROTATION> Rotating group AMIDE by    -145.0840456562261     
 GROUPROTATION> Rotating group CH2CH31 by    -156.0769952382676     
 GROUPROTATION> Rotating group CH2CH32 by    -77.68231692190555     
 GROUPROTATION> Rotating group O2CH2CH3 by     27.08833178433065     
Qu       1212 E=      -62.1009018669 steps=  253 RMS= 0.76950E-04 Markov E=    -65.79293131     t=      168.4
 GROUPROTATION> Rotating group COO by    -138.9052863425755     
 GROUPROTATION> Rotating group AMIDE by     12.04148197450349     
 GROUPROTATION> Rotating group CH2CH31 by     161.4067548783518     
 GROUPROTATION> Rotating group CH2CH32 by    -145.3808924985102     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.07060211846242     
Qu       1213 E=      -65.3241899995 steps=  253 RMS= 0.61126E-04 Markov E=    -65.79293131     t=      168.5
 GROUPROTATION> Rotating group COO by     122.9597766730002     
 GROUPROTATION> Rotating group CH2CH31 by    -104.1758113661439     
 GROUPROTATION> Rotating group CH2CH32 by     154.7066599368555     
Qu       1214 E=      -65.7929314345 steps=  301 RMS= 0.67076E-04 Markov E=    -65.32419000     t=      168.7
 GROUPROTATION> Rotating group COO by    -24.14519944318148     
 GROUPROTATION> Rotating group NH2 by     171.5165282377790     
 GROUPROTATION> Rotating group AMIDE by     16.98778467161450     
 GROUPROTATION> Rotating group CH2CH32 by    -141.6859981031026     
Qu       1215 E=      -61.8569446880 steps=  256 RMS= 0.51602E-04 Markov E=    -65.79293143     t=      168.8
 GROUPROTATION> Rotating group NH2 by    -15.85826421629601     
 GROUPROTATION> Rotating group AMIDE by    -34.29308900701068     
 GROUPROTATION> Rotating group CH2CH32 by    -54.07418861048075     
 GROUPROTATION> Rotating group 2CH2CH3 by    -152.8821206461507     
Qu       1216 E=      -60.8202031095 steps=  325 RMS= 0.48272E-04 Markov E=    -61.85694469     t=      169.0
 GROUPROTATION> Rotating group COO by    -22.61356885045396     
 GROUPROTATION> Rotating group NH2 by    -71.35575941852358     
 GROUPROTATION> Rotating group CH2CH31 by    -165.8257792917619     
Qu       1217 E=      -63.5920974512 steps=  219 RMS= 0.70298E-04 Markov E=    -60.82020311     t=      169.1
 GROUPROTATION> Rotating group CH2CH31 by     166.2922707034865     
 GROUPROTATION> Rotating group CH2CH32 by     177.2672716759963     
 GROUPROTATION> Rotating group 2CH2CH3 by     10.45096615793881     
Qu       1218 E=      -63.3035482506 steps=  225 RMS= 0.84006E-04 Markov E=    -63.59209745     t=      169.3
 GROUPROTATION> Rotating group NH2 by    -21.14857113220123     
 GROUPROTATION> Rotating group CH2CH31 by     23.72152220262954     
 GROUPROTATION> Rotating group CH2CH32 by     137.8239547233228     
 GROUPROTATION> Rotating group 2CH2CH3 by    -3.627028996308815     
Qu       1219 E=      -65.2133352430 steps=  243 RMS= 0.72504E-04 Markov E=    -63.30354825     t=      169.4
 GROUPROTATION> Rotating group CH2CH31 by    -51.19908278649462     
Qu       1220 E=      -65.2133349038 steps=  227 RMS= 0.94652E-04 Markov E=    -65.21333524     t=      169.5
 GROUPROTATION> Rotating group COO by     42.24248037096189     
 GROUPROTATION> Rotating group CH2CH32 by     54.72264740643224     
Qu       1221 E=      -65.2133353247 steps=  223 RMS= 0.43479E-04 Markov E=    -65.21333490     t=      169.6
 GROUPROTATION> Rotating group COO by    -129.2730456125383     
 GROUPROTATION> Rotating group NH2 by    -136.9926962464925     
 GROUPROTATION> Rotating group CH2CH31 by    -174.1617527183145     
 GROUPROTATION> Rotating group 2CH2CH3 by    -153.3743825017404     
Qu       1222 E=      -57.3539900443 steps=  230 RMS= 0.86269E-04 Markov E=    -65.21333532     t=      169.8
 GROUPROTATION> Rotating group COO by    -88.21518254973905     
 GROUPROTATION> Rotating group CH2CH32 by    -147.6680641952020     
Qu       1223 E=      -61.8791007398 steps=  273 RMS= 0.39669E-04 Markov E=    -65.21333532     t=      169.9
 GROUPROTATION> Rotating group CH2CH31 by    -40.86469774579642     
Qu       1224 E=      -65.2133353266 steps=  216 RMS= 0.41942E-04 Markov E=    -65.21333532     t=      170.0
 GROUPROTATION> Rotating group COO by     127.3534684961284     
 GROUPROTATION> Rotating group NH2 by    -177.3791863611792     
 GROUPROTATION> Rotating group AMIDE by     43.36717464427106     
 GROUPROTATION> Rotating group CH2CH31 by     83.16070132180707     
Qu       1225 E=      -63.7653159088 steps=  239 RMS= 0.28850E-04 Markov E=    -65.21333533     t=      170.2
 GROUPROTATION> Rotating group COO by    -39.56414082560594     
 GROUPROTATION> Rotating group NH2 by    -129.3712133226677     
 GROUPROTATION> Rotating group CH2CH31 by    -82.46003544309087     
 GROUPROTATION> Rotating group CH2CH32 by    -165.1432955794398     
Qu       1226 E=      -65.2723527533 steps=  243 RMS= 0.38096E-04 Markov E=    -63.76531591     t=      170.3
 GROUPROTATION> Rotating group NH2 by     94.94224835010840     
Qu       1227 E=      -64.8018953555 steps=  200 RMS= 0.63999E-04 Markov E=    -65.27235275     t=      170.4
 GROUPROTATION> Rotating group COO by    -135.5781925455069     
 GROUPROTATION> Rotating group AMIDE by     166.7906675541860     
 GROUPROTATION> Rotating group CH2CH31 by    -51.02665640737732     
Qu       1228 E=      -63.2170095832 steps=  217 RMS= 0.90911E-04 Markov E=    -65.27235275     t=      170.5
 GROUPROTATION> Rotating group COO by     97.78158317172976     
 GROUPROTATION> Rotating group AMIDE by     134.1528184097376     
 GROUPROTATION> Rotating group CH2CH31 by     115.5220809643410     
Qu       1229 E=      -60.3528412908 steps=  267 RMS= 0.96279E-04 Markov E=    -65.27235275     t=      170.7
 GROUPROTATION> Rotating group AMIDE by    -69.01517855097106     
 GROUPROTATION> Rotating group CH2CH32 by     4.430198095877707     
 GROUPROTATION> Rotating group O2CH2CH3 by     111.1131968369658     
Qu       1230 E=      -63.0002980389 steps=  318 RMS= 0.68499E-04 Markov E=    -60.35284129     t=      170.9
 GROUPROTATION> Rotating group COO by    -41.44812015730385     
 GROUPROTATION> Rotating group NH2 by     27.99418075002225     
 GROUPROTATION> Rotating group AMIDE by    -35.81713989076221     
 GROUPROTATION> Rotating group 2CH2CH3 by    -172.2741229229480     
Qu       1231 E=      -61.5866570030 steps=  268 RMS= 0.53100E-04 Markov E=    -63.00029804     t=      171.0
 GROUPROTATION> Rotating group COO by    -137.7221713739432     
 GROUPROTATION> Rotating group NH2 by     156.2785000825401     
 GROUPROTATION> Rotating group CH2CH31 by    -87.25417704138219     
Qu       1232 E=      -63.2830787988 steps=  215 RMS= 0.95513E-04 Markov E=    -63.00029804     t=      171.1
 GROUPROTATION> Rotating group COO by    -166.4135832549638     
 GROUPROTATION> Rotating group NH2 by    -59.86921811404627     
 GROUPROTATION> Rotating group O2CH2CH3 by    -142.1454014720959     
Qu       1233 E=      -63.2170097146 steps=  218 RMS= 0.68703E-04 Markov E=    -63.28307880     t=      171.3
 GROUPROTATION> Rotating group COO by     87.68353731611458     
 GROUPROTATION> Rotating group NH2 by     67.78458694798216     
 GROUPROTATION> Rotating group AMIDE by     90.48004854912874     
 GROUPROTATION> Rotating group O2CH2CH3 by     121.4682880576533     
Qu       1234 E=      -66.3446717844 steps=  273 RMS= 0.86095E-04 Markov E=    -63.21700971     t=      171.4
 GROUPROTATION> Rotating group NH2 by    -133.9574461336230     
 GROUPROTATION> Rotating group AMIDE by    -88.99748783505667     
Qu       1235 E=      -66.7792603990 steps=  253 RMS= 0.43610E-04 Markov E=    -66.34467178     t=      171.6
 GROUPROTATION> Rotating group CH2CH32 by     13.08469367465718     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.71622052407431     
Qu       1236 E=      -66.7792599853 steps=  223 RMS= 0.75115E-04 Markov E=    -66.77926040     t=      171.7
 GROUPROTATION> Rotating group CH2CH32 by     51.05155480019705     
Qu       1237 E=      -66.7792603992 steps=  242 RMS= 0.30515E-04 Markov E=    -66.77925999     t=      171.8
 GROUPROTATION> Rotating group NH2 by     93.24937348731626     
 GROUPROTATION> Rotating group AMIDE by     5.681308552164266     
 GROUPROTATION> Rotating group CH2CH31 by     1.021087292297844     
 GROUPROTATION> Rotating group 2CH2CH3 by     163.5564833438164     
 GROUPROTATION> Rotating group O2CH2CH3 by    -169.7800085157454     
Qu       1238 E=      -58.0495193116 steps=  219 RMS= 0.84631E-04 Markov E=    -66.77926040     t=      171.9
 GROUPROTATION> Rotating group NH2 by    -38.78725175434182     
 GROUPROTATION> Rotating group CH2CH31 by     8.127232390074148     
 GROUPROTATION> Rotating group 2CH2CH3 by    -65.44825022169775     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.94669321881857     
Qu       1239 E=      -66.7792603986 steps=  266 RMS= 0.60484E-04 Markov E=    -66.77926040     t=      172.1
 GROUPROTATION> Rotating group COO by    -16.79171932160173     
 GROUPROTATION> Rotating group AMIDE by   -0.8919636945411491     
 GROUPROTATION> Rotating group CH2CH31 by     172.0518293120024     
 GROUPROTATION> Rotating group O2CH2CH3 by    -133.6001905278216     
Qu       1240 E=      -63.5922027239 steps=  215 RMS= 0.89748E-04 Markov E=    -66.77926040     t=      172.2
 GROUPROTATION> Rotating group NH2 by    -156.9514407962787     
 GROUPROTATION> Rotating group O2CH2CH3 by     99.30137125080851     
Qu       1241 E=      -66.2312667624 steps=  247 RMS= 0.45150E-04 Markov E=    -66.77926040     t=      172.3
 GROUPROTATION> Rotating group COO by    -165.9903014960002     
 GROUPROTATION> Rotating group CH2CH32 by     108.2869465212191     
Qu       1242 E=      -65.2742609391 steps=  214 RMS= 0.64842E-04 Markov E=    -66.23126676     t=      172.5
 GROUPROTATION> Rotating group AMIDE by    -64.32553038349742     
 GROUPROTATION> Rotating group CH2CH31 by    -120.6632087216299     
Qu       1243 E=      -64.9982474978 steps=  256 RMS= 0.31238E-04 Markov E=    -66.23126676     t=      172.6
 GROUPROTATION> Rotating group COO by     106.1627075710682     
 GROUPROTATION> Rotating group NH2 by     108.4072946156532     
 GROUPROTATION> Rotating group AMIDE by    -66.52365192698687     
 GROUPROTATION> Rotating group O2CH2CH3 by    0.2262446638441062     
Qu       1244 E=      -67.3979664964 steps=  242 RMS= 0.75022E-04 Markov E=    -66.23126676     t=      172.7
 GROUPROTATION> Rotating group COO by     119.6804626024578     
 GROUPROTATION> Rotating group NH2 by    -2.299386531079097     
 GROUPROTATION> Rotating group CH2CH32 by     140.7115473653869     
 GROUPROTATION> Rotating group 2CH2CH3 by     18.72413039043505     
Qu       1245 E=      -65.3177717373 steps=  267 RMS= 0.64337E-04 Markov E=    -67.39796650     t=      172.9
 GROUPROTATION> Rotating group COO by     50.81934367988718     
 GROUPROTATION> Rotating group NH2 by    -165.9519362564375     
 GROUPROTATION> Rotating group CH2CH32 by     86.83835133994342     
Qu       1246 E=      -65.2742608592 steps=  220 RMS= 0.57109E-04 Markov E=    -67.39796650     t=      173.0
 GROUPROTATION> Rotating group COO by     157.0969445615540     
 GROUPROTATION> Rotating group AMIDE by    -158.0885911709748     
Qu       1247 E=      -64.9372023393 steps=  202 RMS= 0.80606E-04 Markov E=    -67.39796650     t=      173.1
 GROUPROTATION> Rotating group NH2 by    -76.04973586602097     
 GROUPROTATION> Rotating group CH2CH31 by     44.86866295176238     
 GROUPROTATION> Rotating group O2CH2CH3 by    -85.01364799279909     
Qu       1248 E=      -65.6762864779 steps=  301 RMS= 0.74291E-04 Markov E=    -67.39796650     t=      173.3
 GROUPROTATION> Rotating group NH2 by    -30.47647227154137     
 GROUPROTATION> Rotating group AMIDE by     45.09020596516164     
 GROUPROTATION> Rotating group CH2CH31 by     103.7182800632870     
 GROUPROTATION> Rotating group 2CH2CH3 by    -9.525272676469054     
 GROUPROTATION> Rotating group O2CH2CH3 by     168.6959117730450     
Qu       1249 E=      -61.1143604393 steps=  258 RMS= 0.44889E-04 Markov E=    -65.67628648     t=      173.4
 GROUPROTATION> Rotating group COO by    -20.49502799376536     
 GROUPROTATION> Rotating group CH2CH32 by     156.8366796189761     
 GROUPROTATION> Rotating group O2CH2CH3 by    -63.74357645218144     
Qu       1250 E=      -64.8967902590 steps=  271 RMS= 0.89365E-04 Markov E=    -65.67628648     t=      173.6
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     143.8075922167877     
 GROUPROTATION> Rotating group NH2 by     32.37074324755185     
 GROUPROTATION> Rotating group AMIDE by     1.170297995296830     
 GROUPROTATION> Rotating group CH2CH31 by     149.6667167292634     
Qu       1251 E=      -64.0051125617 steps=  260 RMS= 0.49729E-04 Markov E=    -65.67628648     t=      173.7
 GROUPROTATION> Rotating group AMIDE by    -120.7679865140249     
 GROUPROTATION> Rotating group CH2CH32 by    -94.39710354357119     
 GROUPROTATION> Rotating group O2CH2CH3 by     15.72341344556975     
Qu       1252 E=      -63.8848405132 steps=  243 RMS= 0.49528E-04 Markov E=    -64.00511256     t=      173.9
 GROUPROTATION> Rotating group COO by     73.57879570665962     
 GROUPROTATION> Rotating group CH2CH31 by     68.93632140859179     
Qu       1253 E=      -61.4272936095 steps=  240 RMS= 0.64206E-04 Markov E=    -63.88484051     t=      174.0
 GROUPROTATION> Rotating group COO by     177.8414588162510     
 GROUPROTATION> Rotating group NH2 by    -130.9331431222830     
 GROUPROTATION> Rotating group CH2CH32 by    -150.4484898388027     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.4061168821282     
Qu       1254 E=      -62.4408705538 steps=  230 RMS= 0.54882E-04 Markov E=    -63.88484051     t=      174.1
 GROUPROTATION> Rotating group COO by   -3.9047058721974892E-002
 GROUPROTATION> Rotating group NH2 by     57.64526581055531     
Qu       1255 E=      -64.9976994385 steps=  208 RMS= 0.77863E-04 Markov E=    -63.88484051     t=      174.3
 GROUPROTATION> Rotating group NH2 by     147.6227673829949     
Qu       1256 E=      -65.0932318652 steps=  175 RMS= 0.87896E-04 Markov E=    -64.99769944     t=      174.4
 GROUPROTATION> Rotating group COO by    -89.42619162244631     
 GROUPROTATION> Rotating group NH2 by    -105.1637319196613     
 GROUPROTATION> Rotating group CH2CH31 by     70.15663170335296     
 GROUPROTATION> Rotating group CH2CH32 by    -66.89719988329431     
Qu       1257 E=      -65.2139282030 steps=  247 RMS= 0.88253E-04 Markov E=    -65.09323187     t=      174.5
 GROUPROTATION> Rotating group NH2 by     41.81368874621884     
 GROUPROTATION> Rotating group CH2CH31 by     23.56292782750387     
 GROUPROTATION> Rotating group 2CH2CH3 by     114.3316470585809     
Qu       1258 E=      -63.4897247377 steps=  266 RMS= 0.55682E-04 Markov E=    -65.21392820     t=      174.6
 GROUPROTATION> Rotating group CH2CH31 by     106.7518959677656     
 GROUPROTATION> Rotating group 2CH2CH3 by     106.5700544975311     
Qu       1259 E=      -64.3977035336 steps=  247 RMS= 0.48823E-04 Markov E=    -65.21392820     t=      174.8
 GROUPROTATION> Rotating group COO by     41.28774525714361     
 GROUPROTATION> Rotating group NH2 by    -150.9397803466923     
 GROUPROTATION> Rotating group AMIDE by    -99.13267139207285     
Qu       1260 E=      -65.2742609580 steps=  389 RMS= 0.69568E-04 Markov E=    -64.39770353     t=      175.0
 GROUPROTATION> Rotating group COO by     141.5200245797354     
 GROUPROTATION> Rotating group CH2CH32 by     169.6574268247368     
Qu       1261 E=      -65.6751635601 steps=  250 RMS= 0.50453E-04 Markov E=    -65.27426096     t=      175.2
 GROUPROTATION> Rotating group NH2 by    -127.0006841728870     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.8228646422538     
Qu       1262 E=      -66.0157140989 steps=  247 RMS= 0.91384E-04 Markov E=    -65.67516356     t=      175.3
 GROUPROTATION> Rotating group COO by    -94.16015872348770     
 GROUPROTATION> Rotating group 2CH2CH3 by    -157.4844966053489     
Qu       1263 E=      -64.2725713817 steps=  263 RMS= 0.77682E-04 Markov E=    -66.01571410     t=      175.4
 GROUPROTATION> Rotating group COO by     169.9260016478558     
 GROUPROTATION> Rotating group NH2 by    -25.88640985334208     
 GROUPROTATION> Rotating group AMIDE by     23.20929982309260     
 GROUPROTATION> Rotating group 2CH2CH3 by    -27.15765222137384     
Qu       1264 E=      -64.2725708949 steps=  230 RMS= 0.43454E-04 Markov E=    -64.27257138     t=      175.6
 GROUPROTATION> Rotating group COO by     67.20277265123943     
 GROUPROTATION> Rotating group NH2 by     67.48658326972316     
 GROUPROTATION> Rotating group AMIDE by     141.1540473494689     
Qu       1265 E=      -61.3820939439 steps=  230 RMS= 0.53203E-04 Markov E=    -64.27257089     t=      175.7
 GROUPROTATION> Rotating group NH2 by    -49.02096946786242     
 GROUPROTATION> Rotating group AMIDE by     32.90498568918489     
 GROUPROTATION> Rotating group O2CH2CH3 by     36.18052354318846     
Qu       1266 E=      -64.2725708936 steps=  253 RMS= 0.70109E-04 Markov E=    -64.27257089     t=      175.8
 GROUPROTATION> Rotating group COO by    -100.8862481757477     
 GROUPROTATION> Rotating group CH2CH31 by    -135.9261945556669     
Qu       1267 E=      -62.3901780859 steps=  226 RMS= 0.96710E-04 Markov E=    -64.27257089     t=      176.0
 GROUPROTATION> Rotating group COO by     62.91026238113656     
 GROUPROTATION> Rotating group NH2 by     8.745498601003101     
 GROUPROTATION> Rotating group CH2CH32 by    -117.4859629256497     
 GROUPROTATION> Rotating group O2CH2CH3 by     114.1380201317339     
Qu       1268 E=      -61.1834778077 steps=  249 RMS= 0.75247E-04 Markov E=    -64.27257089     t=      176.1
 GROUPROTATION> Rotating group NH2 by    -16.97286571088809     
 GROUPROTATION> Rotating group 2CH2CH3 by     86.90087538491782     
Qu       1269 E=      -67.1212038729 steps=  311 RMS= 0.70644E-04 Markov E=    -61.18347781     t=      176.3
 GROUPROTATION> Rotating group NH2 by    -2.598223294486754     
 GROUPROTATION> Rotating group AMIDE by     167.3150129980262     
 GROUPROTATION> Rotating group 2CH2CH3 by    -81.17769650505450     
Qu       1270 E=      -63.9035971878 steps=  255 RMS= 0.97648E-04 Markov E=    -67.12120387     t=      176.4
 GROUPROTATION> Rotating group NH2 by     165.9807120876848     
 GROUPROTATION> Rotating group CH2CH31 by     66.70992143693533     
 GROUPROTATION> Rotating group 2CH2CH3 by    -47.20802041391399     
Qu       1271 E=      -67.1538358028 steps=  300 RMS= 0.98113E-04 Markov E=    -67.12120387     t=      176.6
 GROUPROTATION> Rotating group COO by    -150.6960851649621     
 GROUPROTATION> Rotating group NH2 by    -22.49630132797183     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.3053961357381     
 GROUPROTATION> Rotating group O2CH2CH3 by     122.4324169888581     
Qu       1272 E=      -62.0213111450 steps=  347 RMS= 0.90426E-04 Markov E=    -67.15383580     t=      176.8
 GROUPROTATION> Rotating group COO by     57.96079155217758     
 GROUPROTATION> Rotating group NH2 by     110.7435366911719     
 GROUPROTATION> Rotating group CH2CH31 by     123.4078977639713     
 GROUPROTATION> Rotating group CH2CH32 by    -107.6609623516506     
 GROUPROTATION> Rotating group O2CH2CH3 by     163.2196679745621     
Qu       1273 E=      -64.5131597292 steps=  214 RMS= 0.40841E-04 Markov E=    -67.15383580     t=      176.9
 GROUPROTATION> Rotating group NH2 by     77.12538607175743     
 GROUPROTATION> Rotating group AMIDE by     144.1370590711345     
 GROUPROTATION> Rotating group CH2CH32 by     18.10848633988405     
Qu       1274 E=      -66.0634192545 steps=  242 RMS= 0.94581E-04 Markov E=    -67.15383580     t=      177.0
 GROUPROTATION> Rotating group COO by    -158.8120875929631     
 GROUPROTATION> Rotating group NH2 by     65.10238001801557     
 GROUPROTATION> Rotating group CH2CH31 by     33.10000956154785     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.0038399493493     
Qu       1275 E=      -65.8365433044 steps=  286 RMS= 0.50877E-04 Markov E=    -67.15383580     t=      177.2
 GROUPROTATION> Rotating group COO by     27.40950594949848     
 GROUPROTATION> Rotating group NH2 by     57.97197712937082     
 GROUPROTATION> Rotating group AMIDE by    -139.5532254743255     
 GROUPROTATION> Rotating group CH2CH31 by     152.2837166418414     
 GROUPROTATION> Rotating group CH2CH32 by     157.9436597086435     
 GROUPROTATION> Rotating group O2CH2CH3 by    -60.08698310307714     
Qu       1276 E=      -62.8181181653 steps=  298 RMS= 0.46435E-04 Markov E=    -65.83654330     t=      177.4
 GROUPROTATION> Rotating group COO by    -81.24575098260981     
 GROUPROTATION> Rotating group NH2 by    -113.3173009295694     
 GROUPROTATION> Rotating group AMIDE by     136.9429105070781     
Qu       1277 E=      -63.9212275887 steps=  229 RMS= 0.63346E-04 Markov E=    -62.81811817     t=      177.5
 GROUPROTATION> Rotating group COO by     125.7580150171444     
 GROUPROTATION> Rotating group NH2 by    -84.47743283051689     
 GROUPROTATION> Rotating group AMIDE by    -96.86455390570758     
 GROUPROTATION> Rotating group 2CH2CH3 by     98.34539710796827     
Qu       1278 E=      -61.8973166548 steps=  268 RMS= 0.62611E-04 Markov E=    -63.92122759     t=      177.7
 GROUPROTATION> Rotating group NH2 by    -176.5098503420231     
Qu       1279 E=      -64.6215807645 steps=  242 RMS= 0.51531E-04 Markov E=    -63.92122759     t=      177.8
 GROUPROTATION> Rotating group COO by     148.0711958551821     
 GROUPROTATION> Rotating group NH2 by    -6.594386642674969     
 GROUPROTATION> Rotating group O2CH2CH3 by     145.1194777285240     
Qu       1280 E=      -62.5913354526 steps=  261 RMS= 0.74683E-04 Markov E=    -64.62158076     t=      177.9
 GROUPROTATION> Rotating group NH2 by     147.8189072162021     
Qu       1281 E=      -63.9372659157 steps=  222 RMS= 0.68411E-04 Markov E=    -64.62158076     t=      178.1
 GROUPROTATION> Rotating group COO by    -101.1227611762602     
 GROUPROTATION> Rotating group NH2 by     54.21831431535082     
Qu       1282 E=      -63.9372651238 steps=  231 RMS= 0.99254E-04 Markov E=    -63.93726592     t=      178.2
 GROUPROTATION> Rotating group AMIDE by     10.53027848370354     
Qu       1283 E=      -63.9372657934 steps=  216 RMS= 0.21081E-04 Markov E=    -63.93726512     t=      178.3
 GROUPROTATION> Rotating group CH2CH31 by    -104.0944814240810     
 GROUPROTATION> Rotating group CH2CH32 by    -107.2944240169728     
 GROUPROTATION> Rotating group O2CH2CH3 by    -115.1107899117115     
Qu       1284 E=      -64.0695957962 steps=  345 RMS= 0.74448E-04 Markov E=    -63.93726579     t=      178.5
 GROUPROTATION> Rotating group AMIDE by    -174.3531770512625     
 GROUPROTATION> Rotating group O2CH2CH3 by    -45.73924369479087     
Qu       1285 E=      -62.4577732120 steps=  277 RMS= 0.74963E-04 Markov E=    -64.06959580     t=      178.7
 GROUPROTATION> Rotating group COO by     164.6229199107215     
 GROUPROTATION> Rotating group NH2 by     6.095681359231797     
 GROUPROTATION> Rotating group CH2CH31 by    -176.9286014138260     
 GROUPROTATION> Rotating group CH2CH32 by     134.6161366500954     
 GROUPROTATION> Rotating group 2CH2CH3 by     112.9710295465564     
Qu       1286 E=      -63.8050065460 steps=  255 RMS= 0.20087E-04 Markov E=    -64.06959580     t=      178.8
 GROUPROTATION> Rotating group COO by     125.0107047323219     
 GROUPROTATION> Rotating group NH2 by     80.75487950544178     
 GROUPROTATION> Rotating group AMIDE by    -22.05463549876405     
Qu       1287 E=      -65.2133342293 steps=  216 RMS= 0.80418E-04 Markov E=    -63.80500655     t=      178.9
 GROUPROTATION> Rotating group O2CH2CH3 by    -33.17432621615591     
Qu       1288 E=      -65.2133345158 steps=  228 RMS= 0.48870E-04 Markov E=    -65.21333423     t=      179.1
 GROUPROTATION> Rotating group COO by    -43.46673714315494     
 GROUPROTATION> Rotating group NH2 by    -34.08413469648256     
 GROUPROTATION> Rotating group CH2CH32 by    -16.07222902007438     
 GROUPROTATION> Rotating group 2CH2CH3 by     108.3961011208288     
Qu       1289 E=      -61.5125742563 steps=  218 RMS= 0.50727E-04 Markov E=    -65.21333452     t=      179.2
 GROUPROTATION> Rotating group CH2CH31 by    -37.14183535754229     
 GROUPROTATION> Rotating group O2CH2CH3 by    -136.0404758942360     
Qu       1290 E=      -66.8360685052 steps=  215 RMS= 0.96427E-04 Markov E=    -65.21333452     t=      179.3
 GROUPROTATION> Rotating group CH2CH32 by    -87.07238728147449     
Qu       1291 E=      -66.4827163346 steps=  212 RMS= 0.96500E-04 Markov E=    -66.83606851     t=      179.4
 GROUPROTATION> Rotating group NH2 by    -38.39941788687246     
 GROUPROTATION> Rotating group AMIDE by    -2.872495540696267     
Qu       1292 E=      -66.4827162849 steps=  209 RMS= 0.88107E-04 Markov E=    -66.48271633     t=      179.5
 GROUPROTATION> Rotating group COO by    -81.34783100129545     
 GROUPROTATION> Rotating group NH2 by    -155.7793084501104     
 GROUPROTATION> Rotating group AMIDE by     14.12873304309038     
Qu       1293 E=      -65.2742608364 steps=  223 RMS= 0.92241E-04 Markov E=    -66.48271628     t=      179.7
 GROUPROTATION> Rotating group COO by     5.994064424360985     
 GROUPROTATION> Rotating group NH2 by    -35.25742960079801     
 GROUPROTATION> Rotating group CH2CH31 by    -106.9287301409419     
 GROUPROTATION> Rotating group 2CH2CH3 by    -40.70090748383509     
 GROUPROTATION> Rotating group O2CH2CH3 by    -132.2523192839848     
Qu       1294 E=      -66.3329553547 steps=  296 RMS= 0.94786E-04 Markov E=    -65.27426084     t=      179.8
 GROUPROTATION> Rotating group CH2CH31 by    -136.6702433237825     
Qu       1295 E=      -67.1538357148 steps=  206 RMS= 0.62281E-04 Markov E=    -66.33295535     t=      179.9
 GROUPROTATION> Rotating group COO by    -61.69691105608508     
 GROUPROTATION> Rotating group CH2CH31 by     61.33969922194363     
Qu       1296 E=      -67.1538358033 steps=  268 RMS= 0.62930E-04 Markov E=    -67.15383571     t=      180.1
Qu       1297 E=      -67.1538358033 steps=    0 RMS= 0.62930E-04 Markov E=    -67.15383580     t=      180.1
 GROUPROTATION> Rotating group CH2CH31 by     158.2527575871042     
 GROUPROTATION> Rotating group CH2CH32 by    -125.1035910215516     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.6146987493121     
Qu       1298 E=      -61.9393175273 steps=  311 RMS= 0.55143E-04 Markov E=    -67.15383580     t=      180.3
Qu       1299 E=      -67.1538358033 steps=    0 RMS= 0.62930E-04 Markov E=    -67.15383580     t=      180.3
 GROUPROTATION> Rotating group COO by    -44.90152659509152     
 GROUPROTATION> Rotating group AMIDE by    -30.90056440306887     
 GROUPROTATION> Rotating group CH2CH31 by     1.344983200809899     
 GROUPROTATION> Rotating group CH2CH32 by    -124.3611114312568     
 GROUPROTATION> Rotating group 2CH2CH3 by    -29.96096124091388     
Qu       1300 E=      -64.0051121024 steps=  311 RMS= 0.91058E-04 Markov E=    -67.15383580     t=      180.5
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 NH2 by    -8.938029648426875     
 GROUPROTATION> Rotating group CH2CH31 by    -131.7701523596359     
 GROUPROTATION> Rotating group CH2CH32 by    -24.30015333398995     
 GROUPROTATION> Rotating group O2CH2CH3 by     135.6229952703702     
Qu       1301 E=      -66.2312661617 steps=  338 RMS= 0.87179E-04 Markov E=    -64.00511210     t=      180.7
Qu       1302 E=      -66.2312661617 steps=    0 RMS= 0.87179E-04 Markov E=    -66.23126616     t=      180.7
 GROUPROTATION> Rotating group NH2 by     145.6979111420146     
 GROUPROTATION> Rotating group CH2CH32 by    -174.6612764241272     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.6944216716427     
Qu       1303 E=      -66.4590477461 steps=  266 RMS= 0.83118E-04 Markov E=    -66.23126616     t=      180.9
 GROUPROTATION> Rotating group CH2CH31 by     145.3501159637723     
 GROUPROTATION> Rotating group O2CH2CH3 by    -56.04912852320732     
Qu       1304 E=      -67.2887568272 steps=  276 RMS= 0.62993E-04 Markov E=    -66.45904775     t=      181.0
 GROUPROTATION> Rotating group COO by    -163.5430371199775     
 GROUPROTATION> Rotating group 2CH2CH3 by    -45.23213322897517     
Qu       1305 E=      -67.2887571968 steps=  257 RMS= 0.71487E-04 Markov E=    -67.28875683     t=      181.2
 GROUPROTATION> Rotating group COO by     5.230560143419218     
 GROUPROTATION> Rotating group AMIDE by     104.2241454892320     
Qu       1306 E=      -67.2887572009 steps=  249 RMS= 0.35972E-04 Markov E=    -67.28875720     t=      181.3
 GROUPROTATION> Rotating group COO by    -88.23526791090133     
 GROUPROTATION> Rotating group NH2 by    -126.6425886661529     
 GROUPROTATION> Rotating group AMIDE by     62.34795543696116     
 GROUPROTATION> Rotating group CH2CH32 by     148.2280906422497     
Qu       1307 E=      -64.0051124840 steps=  272 RMS= 0.95849E-04 Markov E=    -67.28875720     t=      181.5
 GROUPROTATION> Rotating group NH2 by    -62.14098513252249     
 GROUPROTATION> Rotating group CH2CH31 by     28.94124856528219     
 GROUPROTATION> Rotating group 2CH2CH3 by     40.64388333306345     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.89846565222361     
Qu       1308 E=      -63.8645618916 steps=  243 RMS= 0.73833E-04 Markov E=    -67.28875720     t=      181.6
 GROUPROTATION> Rotating group COO by    -104.5249468728339     
 GROUPROTATION> Rotating group NH2 by    -116.1939030590286     
 GROUPROTATION> Rotating group AMIDE by     28.57595364754444     
 GROUPROTATION> Rotating group CH2CH32 by    -95.70235716485723     
Qu       1309 E=      -67.1538358043 steps=  252 RMS= 0.33522E-04 Markov E=    -67.28875720     t=      181.7
 GROUPROTATION> Rotating group CH2CH31 by    -108.5761411118629     
 GROUPROTATION> Rotating group CH2CH32 by    -178.8048684652458     
 GROUPROTATION> Rotating group 2CH2CH3 by    -79.45770384034313     
 GROUPROTATION> Rotating group O2CH2CH3 by    -106.8329554753326     
Qu       1310 E=      -62.0822204339 steps=  242 RMS= 0.92454E-04 Markov E=    -67.15383580     t=      181.9
 GROUPROTATION> Rotating group COO by     130.8105328214271     
 GROUPROTATION> Rotating group NH2 by     25.40490283067774     
 GROUPROTATION> Rotating group CH2CH32 by     152.8296381584793     
 GROUPROTATION> Rotating group 2CH2CH3 by     17.39125496696284     
Qu       1311 E=      -66.0781743488 steps=  230 RMS= 0.62893E-04 Markov E=    -67.15383580     t=      182.0
 GROUPROTATION> Rotating group NH2 by    -162.1813907750738     
 GROUPROTATION> Rotating group CH2CH31 by    -120.5705695579446     
Qu       1312 E=      -66.0157140989 steps=  235 RMS= 0.66369E-04 Markov E=    -66.07817435     t=      182.1
 GROUPROTATION> Rotating group COO by    -109.7811684443340     
 GROUPROTATION> Rotating group NH2 by     110.5031444456733     
 GROUPROTATION> Rotating group AMIDE by     49.07007581990268     
 GROUPROTATION> Rotating group CH2CH31 by    -139.7991646196984     
Qu       1313 E=      -63.6769181801 steps=  259 RMS= 0.68763E-04 Markov E=    -66.01571410     t=      182.3
 GROUPROTATION> Rotating group COO by    -112.2055652793221     
Qu       1314 E=      -63.6769184382 steps=  222 RMS= 0.41729E-04 Markov E=    -63.67691818     t=      182.4
 GROUPROTATION> Rotating group COO by     178.8757509629442     
 GROUPROTATION> Rotating group NH2 by     131.1825086667167     
 GROUPROTATION> Rotating group AMIDE by     145.3640686491293     
 GROUPROTATION> Rotating group CH2CH31 by     70.88811715747897     
Qu       1315 E=      -62.8095590246 steps=  255 RMS= 0.62202E-04 Markov E=    -63.67691844     t=      182.5
 GROUPROTATION> Rotating group COO by    -14.41473276303060     
Qu       1316 E=      -62.8095585701 steps=  166 RMS= 0.98098E-04 Markov E=    -62.80955902     t=      182.6
 GROUPROTATION> Rotating group NH2 by     14.51383885381500     
 GROUPROTATION> Rotating group CH2CH31 by    -60.84183959840851     
 GROUPROTATION> Rotating group CH2CH32 by    -144.3806086992089     
Qu       1317 E=      -65.2139286801 steps=  221 RMS= 0.33696E-04 Markov E=    -62.80955857     t=      182.7
 GROUPROTATION> Rotating group COO by    -62.83989528462600     
 GROUPROTATION> Rotating group 2CH2CH3 by     82.28379331432524     
 GROUPROTATION> Rotating group O2CH2CH3 by    -27.76577682735704     
Qu       1318 E=      -65.2139286802 steps=  281 RMS= 0.31897E-04 Markov E=    -65.21392868     t=      182.9
 GROUPROTATION> Rotating group COO by     19.20568293665702     
 GROUPROTATION> Rotating group AMIDE by    -114.0836053263784     
 GROUPROTATION> Rotating group CH2CH31 by    -29.70786846448142     
Qu       1319 E=      -67.5682014686 steps=  285 RMS= 0.22277E-04 Markov E=    -65.21392868     t=      183.1
 GROUPROTATION> Rotating group NH2 by    -161.6278923896044     
 GROUPROTATION> Rotating group AMIDE by    -6.567648716031709     
 GROUPROTATION> Rotating group CH2CH31 by     34.76026765554786     
 GROUPROTATION> Rotating group CH2CH32 by    -160.4404160611784     
Qu       1320 E=      -65.6778330865 steps=  227 RMS= 0.41265E-04 Markov E=    -67.56820147     t=      183.2
 GROUPROTATION> Rotating group CH2CH31 by    -169.3652090971761     
Qu       1321 E=      -68.3789789399 steps=  229 RMS= 0.70625E-04 Markov E=    -67.56820147     t=      183.3
 GROUPROTATION> Rotating group COO by    -22.92338541674090     
 GROUPROTATION> Rotating group NH2 by    -78.41803749619086     
 GROUPROTATION> Rotating group AMIDE by     80.06986515351403     
 GROUPROTATION> Rotating group CH2CH32 by    -105.4465252239864     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.7315058652009     
Qu       1322 E=      -62.2602184977 steps=  249 RMS= 0.53144E-04 Markov E=    -68.37897894     t=      183.5
 GROUPROTATION> Rotating group COO by    -135.6542678732874     
 GROUPROTATION> Rotating group NH2 by     142.9970849876636     
Qu       1323 E=      -67.7948994185 steps=  221 RMS= 0.19269E-04 Markov E=    -68.37897894     t=      183.6
 GROUPROTATION> Rotating group NH2 by    -169.9310568142518     
 GROUPROTATION> Rotating group AMIDE by    -117.7420545724660     
 GROUPROTATION> Rotating group CH2CH31 by    -67.85262147223766     
Qu       1324 E=      -65.1370380078 steps=  247 RMS= 0.60412E-04 Markov E=    -67.79489942     t=      183.7
 GROUPROTATION> Rotating group NH2 by    -1.077108295286600     
 GROUPROTATION> Rotating group AMIDE by     73.35342249299816     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.8562436787525     
Qu       1325 E=      -62.4408710736 steps=  305 RMS= 0.49980E-04 Markov E=    -67.79489942     t=      183.9
 GROUPROTATION> Rotating group COO by    -22.42620835380882     
 GROUPROTATION> Rotating group NH2 by    -176.3047219542597     
 GROUPROTATION> Rotating group CH2CH31 by     29.32466725175899     
 GROUPROTATION> Rotating group 2CH2CH3 by     153.9164251234947     
Qu       1326 E=      -65.8365433042 steps=  326 RMS= 0.57778E-04 Markov E=    -67.79489942     t=      184.1
 GROUPROTATION> Rotating group NH2 by    -54.65211721678020     
 GROUPROTATION> Rotating group AMIDE by     82.16429612377092     
 GROUPROTATION> Rotating group O2CH2CH3 by     162.9909398361995     
Qu       1327 E=      -64.6758860730 steps=  378 RMS= 0.80587E-04 Markov E=    -65.83654330     t=      184.3
 GROUPROTATION> Rotating group COO by    -62.12468189191394     
 GROUPROTATION> Rotating group NH2 by     50.77717822851559     
 GROUPROTATION> Rotating group AMIDE by     169.3425452885170     
 GROUPROTATION> Rotating group CH2CH31 by    -116.7026976695772     
Qu       1328 E=      -64.3977040512 steps=  224 RMS= 0.95096E-04 Markov E=    -65.83654330     t=      184.4
 GROUPROTATION> Rotating group COO by    -80.79585908585483     
 GROUPROTATION> Rotating group NH2 by     162.5383136785184     
 GROUPROTATION> Rotating group AMIDE by     118.8679420781151     
 GROUPROTATION> Rotating group CH2CH31 by     148.4209490990058     
 GROUPROTATION> Rotating group CH2CH32 by    -125.1423189238118     
 GROUPROTATION> Rotating group 2CH2CH3 by     60.14979697286703     
Qu       1329 E=      -63.8008436055 steps=  278 RMS= 0.68374E-04 Markov E=    -65.83654330     t=      184.6
 GROUPROTATION> Rotating group COO by    -30.56019808788982     
 GROUPROTATION> Rotating group NH2 by    -172.3127713766324     
 GROUPROTATION> Rotating group 2CH2CH3 by    -38.54292062914072     
Qu       1330 E=      -64.6814488866 steps=  262 RMS= 0.46217E-04 Markov E=    -65.83654330     t=      184.7
 GROUPROTATION> Rotating group NH2 by    -39.31610706322182     
 GROUPROTATION> Rotating group CH2CH31 by     87.45096946302817     
 GROUPROTATION> Rotating group CH2CH32 by     4.704219325503800     
 GROUPROTATION> Rotating group O2CH2CH3 by    -127.8952248073756     
Qu       1331 E=      -67.5682017803 steps=  274 RMS= 0.74396E-04 Markov E=    -65.83654330     t=      184.9
 GROUPROTATION> Rotating group AMIDE by     177.8570586390186     
 GROUPROTATION> Rotating group CH2CH31 by     105.7775741384626     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.2929676411567     
Qu       1332 E=      -60.2333957271 steps=  234 RMS= 0.82929E-04 Markov E=    -67.56820178     t=      185.0
 GROUPROTATION> Rotating group NH2 by    -45.61029917560909     
 GROUPROTATION> Rotating group AMIDE by    -65.10634255281110     
Qu       1333 E=      -67.5682017811 steps=  254 RMS= 0.23110E-04 Markov E=    -67.56820178     t=      185.2
 GROUPROTATION> Rotating group CH2CH31 by    -30.32932595919737     
 GROUPROTATION> Rotating group O2CH2CH3 by    -106.2051817270201     
Qu       1334 E=      -64.3834409269 steps=  238 RMS= 0.84005E-04 Markov E=    -67.56820178     t=      185.3
 GROUPROTATION> Rotating group COO by     111.7007324569279     
 GROUPROTATION> Rotating group NH2 by     77.13027821976635     
 GROUPROTATION> Rotating group AMIDE by    -37.81082013079571     
Qu       1335 E=      -63.4540689694 steps=  239 RMS= 0.83798E-04 Markov E=    -64.38344093     t=      185.4
Qu       1336 E=      -64.3834409269 steps=    0 RMS= 0.84005E-04 Markov E=    -64.38344093     t=      185.4
 GROUPROTATION> Rotating group COO by     135.2086995145815     
 GROUPROTATION> Rotating group NH2 by     28.33403260126418     
 GROUPROTATION> Rotating group AMIDE by     174.7999469894018     
 GROUPROTATION> Rotating group CH2CH32 by     165.7987886683108     
Qu       1337 E=      -60.2016541372 steps=  248 RMS= 0.79303E-04 Markov E=    -64.38344093     t=      185.6
 GROUPROTATION> Rotating group COO by    -107.8044336430257     
 GROUPROTATION> Rotating group AMIDE by     66.44576344163283     
 GROUPROTATION> Rotating group 2CH2CH3 by    -120.7905907886773     
Qu       1338 E=      -60.4500319747 steps=  263 RMS= 0.95925E-04 Markov E=    -64.38344093     t=      185.7
 GROUPROTATION> Rotating group COO by     119.0800866579022     
 GROUPROTATION> Rotating group NH2 by    -7.038422060270617     
 GROUPROTATION> Rotating group AMIDE by    -115.3574998037307     
 GROUPROTATION> Rotating group CH2CH32 by     17.22301473720865     
Qu       1339 E=      -61.3818123038 steps=  236 RMS= 0.72447E-04 Markov E=    -64.38344093     t=      185.8
 GROUPROTATION> Rotating group NH2 by    -96.28188351565582     
 GROUPROTATION> Rotating group AMIDE by     48.64892805247558     
 GROUPROTATION> Rotating group O2CH2CH3 by    -174.0200511916937     
Qu       1340 E=      -66.3329557408 steps=  273 RMS= 0.62805E-04 Markov E=    -64.38344093     t=      186.0
 GROUPROTATION> Rotating group COO by     44.17767276831394     
 GROUPROTATION> Rotating group NH2 by    -31.31898085828241     
 GROUPROTATION> Rotating group AMIDE by    -51.29596220884820     
 GROUPROTATION> Rotating group CH2CH31 by    -113.0950045247399     
Qu       1341 E=      -67.1538362119 steps=  236 RMS= 0.93316E-04 Markov E=    -66.33295574     t=      186.1
 GROUPROTATION> Rotating group NH2 by    -46.50310134890704     
 GROUPROTATION> Rotating group CH2CH31 by     172.0144186112749     
 GROUPROTATION> Rotating group CH2CH32 by    -177.3116234774792     
Qu       1342 E=      -65.6778335398 steps=  236 RMS= 0.22057E-04 Markov E=    -67.15383621     t=      186.3
 GROUPROTATION> Rotating group COO by    -94.42715343362677     
 GROUPROTATION> Rotating group NH2 by     12.42446329362448     
 GROUPROTATION> Rotating group CH2CH32 by    -154.3128140139644     
Qu       1343 E=      -63.6630727545 steps=  220 RMS= 0.78434E-04 Markov E=    -65.67783354     t=      186.4
 GROUPROTATION> Rotating group NH2 by    -49.84986755226006     
 GROUPROTATION> Rotating group AMIDE by    -162.9641084351638     
 GROUPROTATION> Rotating group CH2CH32 by    -5.612045735483076     
 GROUPROTATION> Rotating group 2CH2CH3 by    -134.7614636587570     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.8007985951470     
Qu       1344 E=      -54.1238250199 steps=  211 RMS= 0.53871E-04 Markov E=    -65.67783354     t=      186.5
 GROUPROTATION> Rotating group COO by     98.11520181824129     
 GROUPROTATION> Rotating group NH2 by     35.18946470349608     
 GROUPROTATION> Rotating group AMIDE by     30.80059445809625     
 GROUPROTATION> Rotating group CH2CH31 by     147.5393829986691     
Qu       1345 E=      -65.6762864566 steps=  232 RMS= 0.95307E-04 Markov E=    -65.67783354     t=      186.6
 GROUPROTATION> Rotating group COO by    -58.07450081653236     
 GROUPROTATION> Rotating group NH2 by     151.6846946342685     
 GROUPROTATION> Rotating group 2CH2CH3 by     163.5456781115932     
Qu       1346 E=      -62.1172538291 steps=  292 RMS= 0.53739E-04 Markov E=    -65.67628646     t=      186.8
 GROUPROTATION> Rotating group AMIDE by     70.95899728810166     
 GROUPROTATION> Rotating group CH2CH32 by     155.3999469622316     
Qu       1347 E=      -66.4570579559 steps=  272 RMS= 0.53546E-04 Markov E=    -65.67628646     t=      186.9
 GROUPROTATION> Rotating group AMIDE by     46.11760899212354     
Qu       1348 E=      -66.4570578955 steps=  205 RMS= 0.53395E-04 Markov E=    -66.45705796     t=      187.1
 GROUPROTATION> Rotating group COO by    -18.59163524076644     
 GROUPROTATION> Rotating group CH2CH31 by     132.5679230812520     
 GROUPROTATION> Rotating group CH2CH32 by     126.7045935066702     
 GROUPROTATION> Rotating group 2CH2CH3 by    -157.7099765940671     
 GROUPROTATION> Rotating group O2CH2CH3 by     72.39969054173024     
Qu       1349 E=      -61.9856928021 steps=  257 RMS= 0.35623E-04 Markov E=    -66.45705790     t=      187.2
 GROUPROTATION> Rotating group COO by    -145.6463128767844     
 GROUPROTATION> Rotating group CH2CH31 by     48.01362931570370     
Qu       1350 E=      -61.9856935304 steps=  235 RMS= 0.61360E-04 Markov E=    -61.98569280     t=      187.3
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     23.48100854342960     
Qu       1351 E=      -61.9856934588 steps=  197 RMS= 0.58655E-04 Markov E=    -61.98569353     t=      187.4
 GROUPROTATION> Rotating group COO by     57.77375289713039     
 GROUPROTATION> Rotating group CH2CH31 by     24.52857577367879     
 GROUPROTATION> Rotating group CH2CH32 by     133.6801919097381     
Qu       1352 E=      -56.6733263005 steps=  214 RMS= 0.96754E-04 Markov E=    -61.98569346     t=      187.6
 GROUPROTATION> Rotating group AMIDE by     170.9274808189361     
 GROUPROTATION> Rotating group O2CH2CH3 by    -5.022319976669927     
Qu       1353 E=      -59.7718933140 steps=  199 RMS= 0.68649E-04 Markov E=    -61.98569346     t=      187.7
 GROUPROTATION> Rotating group COO by     74.34204805295519     
 GROUPROTATION> Rotating group NH2 by     121.6727918665443     
 GROUPROTATION> Rotating group CH2CH31 by    -99.04762764343383     
 GROUPROTATION> Rotating group CH2CH32 by     19.47097931611809     
 GROUPROTATION> Rotating group 2CH2CH3 by    -42.52967061987255     
Qu       1354 E=      -64.7664093535 steps=  257 RMS= 0.61243E-04 Markov E=    -61.98569346     t=      187.8
 GROUPROTATION> Rotating group NH2 by     126.8553315655041     
Qu       1355 E=      -64.2725710767 steps=  200 RMS= 0.80631E-04 Markov E=    -64.76640935     t=      187.9
 GROUPROTATION> Rotating group NH2 by    -77.15220544558673     
 GROUPROTATION> Rotating group CH2CH32 by     33.71075926805609     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.4733929165320     
 GROUPROTATION> Rotating group O2CH2CH3 by     61.21711505464366     
Qu       1356 E=      -66.3213290659 steps=  232 RMS= 0.62138E-04 Markov E=    -64.27257108     t=      188.0
 GROUPROTATION> Rotating group COO by    -118.4794036373257     
 GROUPROTATION> Rotating group NH2 by    -161.0100622366147     
 GROUPROTATION> Rotating group AMIDE by    -49.94058554273325     
 GROUPROTATION> Rotating group CH2CH31 by    -67.17955431423417     
 GROUPROTATION> Rotating group 2CH2CH3 by    -67.00201815089689     
 GROUPROTATION> Rotating group O2CH2CH3 by     168.1231267552072     
Qu       1357 E=      -62.1873114633 steps=  272 RMS= 0.70400E-04 Markov E=    -66.32132907     t=      188.2
 GROUPROTATION> Rotating group COO by    -72.22192559299631     
 GROUPROTATION> Rotating group CH2CH31 by     70.89070827610060     
 GROUPROTATION> Rotating group O2CH2CH3 by     136.7745355933337     
Qu       1358 E=      -63.9648960118 steps=  255 RMS= 0.54708E-04 Markov E=    -66.32132907     t=      188.3
 GROUPROTATION> Rotating group COO by    -134.7425679980603     
 GROUPROTATION> Rotating group AMIDE by     173.2566028864408     
 GROUPROTATION> Rotating group CH2CH32 by    -82.38649855793398     
 GROUPROTATION> Rotating group 2CH2CH3 by     30.53349372876126     
Qu       1359 E=      -64.4612844046 steps=  322 RMS= 0.54465E-04 Markov E=    -66.32132907     t=      188.5
 GROUPROTATION> Rotating group COO by    -3.344108333246638     
 GROUPROTATION> Rotating group NH2 by     112.2192926668045     
 GROUPROTATION> Rotating group AMIDE by    -125.6719335213425     
Qu       1360 E=      -66.2258610397 steps=  242 RMS= 0.89891E-04 Markov E=    -64.46128440     t=      188.7
 GROUPROTATION> Rotating group COO by     59.58920870064601     
 GROUPROTATION> Rotating group CH2CH31 by    -63.51758454222236     
Qu       1361 E=      -63.8456970194 steps=  224 RMS= 0.83693E-04 Markov E=    -66.22586104     t=      188.8
 GROUPROTATION> Rotating group NH2 by     70.94125675711309     
 GROUPROTATION> Rotating group AMIDE by     154.5171036072088     
 GROUPROTATION> Rotating group CH2CH31 by    -169.5228196283764     
 GROUPROTATION> Rotating group O2CH2CH3 by    -9.922511804774494     
Qu       1362 E=      -60.9334604528 steps=  250 RMS= 0.54864E-04 Markov E=    -66.22586104     t=      188.9
 GROUPROTATION> Rotating group NH2 by     92.84667662366731     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.18817046997854     
Qu       1363 E=      -65.1726134855 steps=  226 RMS= 0.85289E-04 Markov E=    -66.22586104     t=      189.1
 GROUPROTATION> Rotating group CH2CH31 by    -69.40564322131094     
Qu       1364 E=      -62.6665453530 steps=  205 RMS= 0.58903E-04 Markov E=    -65.17261349     t=      189.2
 GROUPROTATION> Rotating group COO by     63.93271820317625     
 GROUPROTATION> Rotating group CH2CH31 by     22.25662964226481     
 GROUPROTATION> Rotating group CH2CH32 by    -176.5443521929716     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.18504435704567     
Qu       1365 E=      -66.2312661635 steps=  283 RMS= 0.84323E-04 Markov E=    -65.17261349     t=      189.3
 GROUPROTATION> Rotating group COO by    -115.5012859594476     
 GROUPROTATION> Rotating group AMIDE by     157.8408021870165     
 GROUPROTATION> Rotating group 2CH2CH3 by     36.83062316844472     
Qu       1366 E=      -63.8704544164 steps=  282 RMS= 0.71454E-04 Markov E=    -66.23126616     t=      189.5
 GROUPROTATION> Rotating group COO by     38.97373667765408     
 GROUPROTATION> Rotating group NH2 by    -62.51180729270277     
 GROUPROTATION> Rotating group CH2CH31 by    -87.30571116191945     
 GROUPROTATION> Rotating group O2CH2CH3 by     150.8400082736983     
Qu       1367 E=      -62.4234118910 steps=  232 RMS= 0.89745E-04 Markov E=    -63.87045442     t=      189.6
 GROUPROTATION> Rotating group COO by    -172.3089689057315     
 GROUPROTATION> Rotating group NH2 by     49.76109235178799     
 GROUPROTATION> Rotating group AMIDE by     82.15715765526031     
 GROUPROTATION> Rotating group CH2CH32 by     122.8256967659254     
Qu       1368 E=      -64.3977034661 steps=  262 RMS= 0.63714E-04 Markov E=    -63.87045442     t=      189.8
 GROUPROTATION> Rotating group COO by     90.77722667866533     
 GROUPROTATION> Rotating group NH2 by     123.5216740340557     
 GROUPROTATION> Rotating group AMIDE by    -45.25487424908167     
 GROUPROTATION> Rotating group CH2CH31 by     153.9584797913703     
 GROUPROTATION> Rotating group 2CH2CH3 by    -100.7495838511708     
 GROUPROTATION> Rotating group O2CH2CH3 by    -65.68926870144719     
Qu       1369 E=      -66.1531486776 steps=  273 RMS= 0.99914E-04 Markov E=    -64.39770347     t=      189.9
 GROUPROTATION> Rotating group NH2 by     50.07262034911389     
Qu       1370 E=      -66.1531486107 steps=  214 RMS= 0.99191E-04 Markov E=    -66.15314868     t=      190.0
Qu       1371 E=      -66.1531486107 steps=    0 RMS= 0.99191E-04 Markov E=    -66.15314861     t=      190.0
 GROUPROTATION> Rotating group COO by    -110.0064477328161     
 GROUPROTATION> Rotating group NH2 by     40.04127302530625     
 GROUPROTATION> Rotating group CH2CH31 by     114.1949411503425     
Qu       1372 E=      -65.3106657668 steps=  211 RMS= 0.65701E-04 Markov E=    -66.15314861     t=      190.2
 GROUPROTATION> Rotating group NH2 by    -42.07687542085729     
 GROUPROTATION> Rotating group CH2CH31 by    -174.1674822808769     
Qu       1373 E=      -66.1531490588 steps=  232 RMS= 0.55883E-04 Markov E=    -65.31066577     t=      190.3
 GROUPROTATION> Rotating group COO by    -65.84796924457160     
 GROUPROTATION> Rotating group AMIDE by     31.31223934410199     
 GROUPROTATION> Rotating group CH2CH32 by     65.49850870453984     
Qu       1374 E=      -65.0932319106 steps=  239 RMS= 0.84141E-04 Markov E=    -66.15314906     t=      190.4
 GROUPROTATION> Rotating group COO by    -63.00764593873009     
 GROUPROTATION> Rotating group NH2 by     130.9611055501081     
 GROUPROTATION> Rotating group AMIDE by     80.56531534017311     
 GROUPROTATION> Rotating group CH2CH31 by     146.3461356544718     
 GROUPROTATION> Rotating group CH2CH32 by    -137.4822370526834     
 GROUPROTATION> Rotating group 2CH2CH3 by    -103.0148213023205     
 GROUPROTATION> Rotating group O2CH2CH3 by     97.54947530326588     
Qu       1375 E=      -58.4878005390 steps=  276 RMS= 0.96101E-04 Markov E=    -65.09323191     t=      190.6
 GROUPROTATION> Rotating group COO by    -47.22878680106419     
 GROUPROTATION> Rotating group O2CH2CH3 by     99.84269236218731     
Qu       1376 E=      -63.6088828293 steps=  262 RMS= 0.59061E-04 Markov E=    -65.09323191     t=      190.7
 GROUPROTATION> Rotating group COO by    -138.3308923238991     
 GROUPROTATION> Rotating group NH2 by     53.26273614403215     
 GROUPROTATION> Rotating group AMIDE by    -137.5440251345929     
 GROUPROTATION> Rotating group CH2CH32 by    -67.99291002896739     
 GROUPROTATION> Rotating group O2CH2CH3 by    -109.4334024271503     
Qu       1377 E=      -66.7417248867 steps=  310 RMS= 0.75667E-04 Markov E=    -63.60888283     t=      190.9
 GROUPROTATION> Rotating group COO by    -78.80473450533418     
 GROUPROTATION> Rotating group NH2 by     82.24516442308958     
 GROUPROTATION> Rotating group AMIDE by     151.8874633120565     
 GROUPROTATION> Rotating group CH2CH32 by    -121.3507296652199     
Qu       1378 E=      -64.9480474572 steps=  232 RMS= 0.12237E-04 Markov E=    -66.74172489     t=      191.0
 GROUPROTATION> Rotating group NH2 by    -1.496467703427755     
 GROUPROTATION> Rotating group CH2CH31 by     17.76131371398436     
Qu       1379 E=      -66.7417248876 steps=  213 RMS= 0.66637E-04 Markov E=    -66.74172489     t=      191.1
 GROUPROTATION> Rotating group COO by     170.7190326522745     
 GROUPROTATION> Rotating group NH2 by     30.77514931432124     
 GROUPROTATION> Rotating group CH2CH32 by    -80.06664815574169     
Qu       1380 E=      -67.7948994175 steps=  223 RMS= 0.73834E-04 Markov E=    -66.74172489     t=      191.3
 GROUPROTATION> Rotating group COO by     117.6603578816076     
 GROUPROTATION> Rotating group NH2 by    -6.130993203604212     
 GROUPROTATION> Rotating group 2CH2CH3 by     164.6263931505229     
 GROUPROTATION> Rotating group O2CH2CH3 by     99.90554763417143     
Qu       1381 E=      -62.4739140555 steps=  321 RMS= 0.80138E-04 Markov E=    -67.79489942     t=      191.5
 GROUPROTATION> Rotating group NH2 by    -172.4666040885960     
 GROUPROTATION> Rotating group AMIDE by     13.08154186665243     
 GROUPROTATION> Rotating group CH2CH31 by    -147.5342862737593     
 GROUPROTATION> Rotating group CH2CH32 by    -149.2178155090063     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.3103876533916     
Qu       1382 E=      -67.3979669985 steps=  254 RMS= 0.47683E-04 Markov E=    -67.79489942     t=      191.6
 GROUPROTATION> Rotating group 2CH2CH3 by     60.85258426649943     
Qu       1383 E=      -67.7948993129 steps=  256 RMS= 0.83143E-04 Markov E=    -67.79489942     t=      191.7
 GROUPROTATION> Rotating group COO by    -115.4397896148954     
 GROUPROTATION> Rotating group NH2 by    -147.4582275712689     
 GROUPROTATION> Rotating group AMIDE by    -176.3413138517912     
 GROUPROTATION> Rotating group CH2CH32 by     132.3748020712652     
Qu       1384 E=      -64.9976991369 steps=  209 RMS= 0.33184E-04 Markov E=    -67.79489931     t=      191.9
 GROUPROTATION> Rotating group COO by    -85.21867209256551     
 GROUPROTATION> Rotating group NH2 by     138.4787842297606     
 GROUPROTATION> Rotating group CH2CH31 by    -11.82670842566726     
 GROUPROTATION> Rotating group CH2CH32 by    -8.190805605433660     
Qu       1385 E=      -67.1538362145 steps=  242 RMS= 0.25368E-04 Markov E=    -67.79489931     t=      192.0
 GROUPROTATION> Rotating group COO by    -4.069377985000198     
 GROUPROTATION> Rotating group NH2 by     16.39124080727607     
 GROUPROTATION> Rotating group CH2CH31 by     36.65880325283507     
 GROUPROTATION> Rotating group 2CH2CH3 by     115.9486489006910     
Qu       1386 E=      -64.6814488832 steps=  253 RMS= 0.98360E-04 Markov E=    -67.15383621     t=      192.1
 GROUPROTATION> Rotating group NH2 by    -55.74681523081347     
 GROUPROTATION> Rotating group CH2CH31 by     101.3309279304570     
 GROUPROTATION> Rotating group O2CH2CH3 by     130.5046817240274     
Qu       1387 E=      -64.0695960794 steps=  329 RMS= 0.57281E-04 Markov E=    -64.68144888     t=      192.3
 GROUPROTATION> Rotating group COO by     179.8712435576901     
 GROUPROTATION> Rotating group NH2 by    -67.64628946377599     
 GROUPROTATION> Rotating group AMIDE by    -120.4633283674295     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.73736428305012     
 GROUPROTATION> Rotating group O2CH2CH3 by    -137.8094024002492     
Qu       1388 E=      -65.3106664950 steps=  226 RMS= 0.62580E-04 Markov E=    -64.06959608     t=      192.5
 GROUPROTATION> Rotating group NH2 by     156.6212044027716     
 GROUPROTATION> Rotating group AMIDE by     49.43286716978584     
Qu       1389 E=      -64.0781692817 steps=  239 RMS= 0.35178E-04 Markov E=    -65.31066650     t=      192.6
 GROUPROTATION> Rotating group COO by    -39.95049580710316     
 GROUPROTATION> Rotating group NH2 by     20.40389703976432     
 GROUPROTATION> Rotating group AMIDE by    -130.3211557018779     
 GROUPROTATION> Rotating group CH2CH31 by    -89.97684675513912     
 GROUPROTATION> Rotating group CH2CH32 by     17.34541161057399     
Qu       1390 E=      -67.1538354915 steps=  251 RMS= 0.83922E-04 Markov E=    -64.07816928     t=      192.7
 GROUPROTATION> Rotating group COO by     2.310116525972497     
 GROUPROTATION> Rotating group NH2 by    -16.21866966599843     
Qu       1391 E=      -67.1538353610 steps=  194 RMS= 0.45190E-04 Markov E=    -67.15383549     t=      192.8
 GROUPROTATION> Rotating group NH2 by    -155.2580307053149     
 GROUPROTATION> Rotating group AMIDE by    -57.27787704868808     
 GROUPROTATION> Rotating group CH2CH32 by    -146.7877782315852     
 GROUPROTATION> Rotating group 2CH2CH3 by     100.2348861779493     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.0846945109426     
Qu       1392 E=      -60.8202030432 steps=  216 RMS= 0.73914E-04 Markov E=    -67.15383536     t=      192.9
 GROUPROTATION> Rotating group NH2 by    -13.43075470144073     
 GROUPROTATION> Rotating group AMIDE by    -84.32244239204624     
 GROUPROTATION> Rotating group CH2CH31 by     152.2528698799388     
 GROUPROTATION> Rotating group 2CH2CH3 by    -39.63214823017310     
Qu       1393 E=      -64.0781692801 steps=  300 RMS= 0.87698E-04 Markov E=    -67.15383536     t=      193.1
 GROUPROTATION> Rotating group COO by     136.1198276866334     
 GROUPROTATION> Rotating group NH2 by     105.9780736441087     
 GROUPROTATION> Rotating group AMIDE by     125.5568355192859     
 GROUPROTATION> Rotating group 2CH2CH3 by    -31.73019955605594     
Qu       1394 E=      -68.3789792561 steps=  297 RMS= 0.83012E-04 Markov E=    -67.15383536     t=      193.3
 GROUPROTATION> Rotating group COO by     18.13230667879029     
 GROUPROTATION> Rotating group NH2 by     17.42721596239862     
 GROUPROTATION> Rotating group CH2CH31 by     97.61750821167441     
Qu       1395 E=      -67.5682015157 steps=  209 RMS= 0.99405E-04 Markov E=    -68.37897926     t=      193.4
 GROUPROTATION> Rotating group COO by     132.7532969258178     
 GROUPROTATION> Rotating group NH2 by     10.36779073048546     
 GROUPROTATION> Rotating group CH2CH32 by    -33.56153976236472     
Qu       1396 E=      -68.3789789408 steps=  229 RMS= 0.24579E-04 Markov E=    -68.37897926     t=      193.5
 GROUPROTATION> Rotating group COO by     36.33065134257679     
 GROUPROTATION> Rotating group NH2 by     155.1241789981104     
 GROUPROTATION> Rotating group CH2CH32 by    -53.60571227219169     
Qu       1397 E=      -67.7948991701 steps=  246 RMS= 0.57797E-04 Markov E=    -68.37897894     t=      193.7
Qu       1398 E=      -68.3789789408 steps=    0 RMS= 0.24579E-04 Markov E=    -68.37897894     t=      193.7
 GROUPROTATION> Rotating group COO by     166.3643699195627     
 GROUPROTATION> Rotating group NH2 by    -12.81640078030863     
 GROUPROTATION> Rotating group AMIDE by     176.1076359229066     
 GROUPROTATION> Rotating group 2CH2CH3 by    -112.6308163167742     
 GROUPROTATION> Rotating group O2CH2CH3 by    -64.46492677181219     
Qu       1399 E=      -60.9494743340 steps=  378 RMS= 0.57860E-04 Markov E=    -68.37897894     t=      193.9
 GROUPROTATION> Rotating group CH2CH32 by    -119.2145725105251     
 GROUPROTATION> Rotating group O2CH2CH3 by    -38.75259390562245     
Qu       1400 E=      -65.2359959467 steps=  264 RMS= 0.77399E-04 Markov E=    -68.37897894     t=      194.0
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     125.9392752886346     
 GROUPROTATION> Rotating group AMIDE by    -19.10894406332088     
 GROUPROTATION> Rotating group CH2CH31 by     79.90456045777115     
 GROUPROTATION> Rotating group CH2CH32 by    -76.13296789185790     
Qu       1401 E=      -66.9138847717 steps=  246 RMS= 0.44735E-04 Markov E=    -68.37897894     t=      194.2
 GROUPROTATION> Rotating group AMIDE by    -114.2163726129991     
 GROUPROTATION> Rotating group CH2CH31 by     16.60750728729358     
Qu       1402 E=      -64.5501264293 steps=  231 RMS= 0.70770E-04 Markov E=    -66.91388477     t=      194.3
 GROUPROTATION> Rotating group AMIDE by     9.712962969663765     
 GROUPROTATION> Rotating group CH2CH32 by    -63.73519905227918     
 GROUPROTATION> Rotating group O2CH2CH3 by     69.20511719987299     
Qu       1403 E=      -66.9138846831 steps=  274 RMS= 0.79354E-04 Markov E=    -66.91388477     t=      194.5
 GROUPROTATION> Rotating group COO by    -48.65795419810011     
 GROUPROTATION> Rotating group NH2 by     70.01425928090052     
 GROUPROTATION> Rotating group CH2CH31 by     38.56354160728685     
Qu       1404 E=      -66.3909809085 steps=  249 RMS= 0.95174E-04 Markov E=    -66.91388468     t=      194.6
 GROUPROTATION> Rotating group NH2 by    -117.9652318705058     
Qu       1405 E=      -66.9138847488 steps=  233 RMS= 0.73630E-04 Markov E=    -66.39098091     t=      194.8
 GROUPROTATION> Rotating group CH2CH31 by    -9.700192082551961     
 GROUPROTATION> Rotating group 2CH2CH3 by    -53.81160192944114     
Qu       1406 E=      -66.9138847525 steps=  265 RMS= 0.63586E-04 Markov E=    -66.91388475     t=      194.9
 GROUPROTATION> Rotating group COO by     38.58974424749752     
 GROUPROTATION> Rotating group NH2 by    -57.84221329676926     
 GROUPROTATION> Rotating group AMIDE by     179.6776467040609     
 GROUPROTATION> Rotating group CH2CH32 by    -99.38371858695106     
 GROUPROTATION> Rotating group O2CH2CH3 by    -10.48470056272843     
Qu       1407 E=      -62.8181179204 steps=  227 RMS= 0.75353E-04 Markov E=    -66.91388475     t=      195.0
 GROUPROTATION> Rotating group COO by     179.1122307496527     
 GROUPROTATION> Rotating group NH2 by     72.43006966270505     
 GROUPROTATION> Rotating group O2CH2CH3 by    -150.7588586477477     
Qu       1408 E=      -64.1623804396 steps=  233 RMS= 0.73960E-04 Markov E=    -66.91388475     t=      195.2
 GROUPROTATION> Rotating group COO by    -101.3499379837117     
 GROUPROTATION> Rotating group NH2 by    -44.00560804326761     
 GROUPROTATION> Rotating group AMIDE by    -128.2826904517467     
 GROUPROTATION> Rotating group CH2CH31 by    -38.57199410921072     
Qu       1409 E=      -61.0463328272 steps=  230 RMS= 0.69979E-04 Markov E=    -64.16238044     t=      195.3
 GROUPROTATION> Rotating group COO by     130.2379637769091     
 GROUPROTATION> Rotating group NH2 by     135.3614405191297     
 GROUPROTATION> Rotating group CH2CH31 by     67.40338922675392     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.29040601751599     
Qu       1410 E=      -62.0822204977 steps=  227 RMS= 0.66546E-04 Markov E=    -64.16238044     t=      195.4
 GROUPROTATION> Rotating group NH2 by     159.9843875424223     
 GROUPROTATION> Rotating group AMIDE by    -69.92098207909288     
 GROUPROTATION> Rotating group CH2CH32 by     32.43349362293877     
Qu       1411 E=      -63.1477039254 steps=  213 RMS= 0.96993E-04 Markov E=    -62.08222050     t=      195.5
 GROUPROTATION> Rotating group AMIDE by    -139.4956097659113     
Qu       1412 E=      -59.2383016912 steps=  209 RMS= 0.16985E-04 Markov E=    -63.14770393     t=      195.7
 GROUPROTATION> Rotating group COO by    -164.3965483607643     
Qu       1413 E=      -63.1477038590 steps=  185 RMS= 0.68666E-04 Markov E=    -63.14770393     t=      195.8
 GROUPROTATION> Rotating group CH2CH31 by    -90.53518880831896     
 GROUPROTATION> Rotating group O2CH2CH3 by    -130.3063358141068     
Qu       1414 E=      -66.9138844039 steps=  258 RMS= 0.85303E-04 Markov E=    -63.14770386     t=      195.9
 GROUPROTATION> Rotating group COO by     58.35052992415369     
 GROUPROTATION> Rotating group AMIDE by     66.21113550918646     
 GROUPROTATION> Rotating group CH2CH31 by    -24.71022037778549     
 GROUPROTATION> Rotating group 2CH2CH3 by    -55.25166780560301     
Qu       1415 E=      -66.9138843516 steps=  285 RMS= 0.80328E-04 Markov E=    -66.91388440     t=      196.1
 GROUPROTATION> Rotating group COO by    -131.0512696084333     
Qu       1416 E=      -66.9138846929 steps=  208 RMS= 0.68581E-04 Markov E=    -66.91388435     t=      196.2
 GROUPROTATION> Rotating group CH2CH31 by     149.6775860875231     
 GROUPROTATION> Rotating group 2CH2CH3 by    -152.6985509215057     
Qu       1417 E=      -62.1172544580 steps=  255 RMS= 0.56329E-04 Markov E=    -66.91388469     t=      196.3
 GROUPROTATION> Rotating group COO by    -52.23344235185753     
 GROUPROTATION> Rotating group NH2 by    -129.6412091818413     
 GROUPROTATION> Rotating group O2CH2CH3 by     102.1582885669899     
Qu       1418 E=      -64.9982474991 steps=  265 RMS= 0.33956E-04 Markov E=    -66.91388469     t=      196.5
 GROUPROTATION> Rotating group CH2CH31 by    -102.3371710925424     
 GROUPROTATION> Rotating group 2CH2CH3 by    -83.56957573824012     
Qu       1419 E=      -65.2359963156 steps=  285 RMS= 0.88824E-04 Markov E=    -66.91388469     t=      196.6
 GROUPROTATION> Rotating group NH2 by     83.50732452112231     
 GROUPROTATION> Rotating group CH2CH32 by     160.3291980214981     
 GROUPROTATION> Rotating group O2CH2CH3 by     77.47551363167992     
Qu       1420 E=      -66.7417251658 steps=  302 RMS= 0.60841E-04 Markov E=    -65.23599632     t=      196.8
Qu       1421 E=      -66.7417251658 steps=    0 RMS= 0.60841E-04 Markov E=    -66.74172517     t=      196.8
 GROUPROTATION> Rotating group COO by     86.85800616423788     
 GROUPROTATION> Rotating group NH2 by    -101.0218630393073     
 GROUPROTATION> Rotating group AMIDE by     16.02086403537065     
Qu       1422 E=      -67.2887571748 steps=  251 RMS= 0.75459E-04 Markov E=    -66.74172517     t=      197.0
 GROUPROTATION> Rotating group COO by    -85.81935930298307     
 GROUPROTATION> Rotating group NH2 by    -25.97319043021453     
 GROUPROTATION> Rotating group AMIDE by    -9.296278505766518     
 GROUPROTATION> Rotating group CH2CH32 by     173.6994369513651     
Qu       1423 E=      -65.2359962601 steps=  230 RMS= 0.98049E-04 Markov E=    -67.28875717     t=      197.1
 GROUPROTATION> Rotating group COO by     88.57518423263021     
 GROUPROTATION> Rotating group NH2 by    -51.96093637920581     
 GROUPROTATION> Rotating group CH2CH32 by    -106.9821345840272     
Qu       1424 E=      -68.3789792695 steps=  231 RMS= 0.26397E-04 Markov E=    -67.28875717     t=      197.2
 GROUPROTATION> Rotating group COO by     173.0161931439194     
 GROUPROTATION> Rotating group O2CH2CH3 by     118.8528147489491     
Qu       1425 E=      -65.8365428122 steps=  246 RMS= 0.40623E-04 Markov E=    -68.37897927     t=      197.3
 GROUPROTATION> Rotating group NH2 by     1.689030982751278     
 GROUPROTATION> Rotating group AMIDE by    -85.92435527811284     
 GROUPROTATION> Rotating group CH2CH31 by     161.3814960816115     
 GROUPROTATION> Rotating group 2CH2CH3 by    -71.23208957659550     
Qu       1426 E=      -65.2139290874 steps=  305 RMS= 0.55872E-04 Markov E=    -68.37897927     t=      197.5
 GROUPROTATION> Rotating group COO by    -168.1010319652575     
 GROUPROTATION> Rotating group 2CH2CH3 by    -94.92881057181950     
Qu       1427 E=      -63.1707410350 steps=  234 RMS= 0.60140E-04 Markov E=    -68.37897927     t=      197.7
 GROUPROTATION> Rotating group COO by     19.24053438634732     
 GROUPROTATION> Rotating group NH2 by    -165.9092615144653     
 GROUPROTATION> Rotating group AMIDE by     141.2130660326812     
 GROUPROTATION> Rotating group O2CH2CH3 by     67.44974196214534     
Qu       1428 E=      -62.5213321775 steps=  271 RMS= 0.62086E-04 Markov E=    -68.37897927     t=      197.8
 GROUPROTATION> Rotating group CH2CH31 by    -98.55352669610082     
 GROUPROTATION> Rotating group CH2CH32 by    -137.4007268484415     
Qu       1429 E=      -66.7792603151 steps=  217 RMS= 0.95880E-04 Markov E=    -68.37897927     t=      197.9
 GROUPROTATION> Rotating group AMIDE by    -74.05157586511486     
 GROUPROTATION> Rotating group CH2CH31 by    -79.94975512447633     
Qu       1430 E=      -66.9138847712 steps=  290 RMS= 0.74701E-04 Markov E=    -66.77926032     t=      198.1
 GROUPROTATION> Rotating group NH2 by    -34.72697922096323     
Qu       1431 E=      -66.9138847333 steps=  210 RMS= 0.89936E-04 Markov E=    -66.91388477     t=      198.2
 GROUPROTATION> Rotating group NH2 by    -95.48603980541735     
 GROUPROTATION> Rotating group AMIDE by    -163.0702674739173     
 GROUPROTATION> Rotating group 2CH2CH3 by     6.284894869371804     
Qu       1432 E=      -63.4099481766 steps=  218 RMS= 0.47870E-04 Markov E=    -66.91388473     t=      198.3
 GROUPROTATION> Rotating group COO by    -124.1094337677725     
 GROUPROTATION> Rotating group 2CH2CH3 by    -15.64582142187446     
Qu       1433 E=      -66.9138844004 steps=  223 RMS= 0.63085E-04 Markov E=    -66.91388473     t=      198.5
 GROUPROTATION> Rotating group AMIDE by     110.9147870736967     
 GROUPROTATION> Rotating group CH2CH31 by     69.12650838081116     
 GROUPROTATION> Rotating group CH2CH32 by    -40.91163865808841     
Qu       1434 E=      -65.6872607052 steps=  281 RMS= 0.88315E-04 Markov E=    -66.91388440     t=      198.6
 GROUPROTATION> Rotating group COO by    -169.7468105085809     
 GROUPROTATION> Rotating group NH2 by    -76.56723164113892     
 GROUPROTATION> Rotating group CH2CH31 by     8.955142318811170     
 GROUPROTATION> Rotating group CH2CH32 by    -156.9472569361061     
 GROUPROTATION> Rotating group O2CH2CH3 by    -48.46407978465024     
Qu       1435 E=      -63.6630740203 steps=  280 RMS= 0.53410E-04 Markov E=    -66.91388440     t=      198.8
 GROUPROTATION> Rotating group COO by    -51.11798392478663     
 GROUPROTATION> Rotating group NH2 by    -18.28553535205002     
 GROUPROTATION> Rotating group CH2CH32 by     23.10138417882046     
Qu       1436 E=      -66.9138843026 steps=  217 RMS= 0.77079E-04 Markov E=    -66.91388440     t=      198.9
 GROUPROTATION> Rotating group COO by     1.120074222448331     
 GROUPROTATION> Rotating group CH2CH32 by    -42.05257938433870     
Qu       1437 E=      -66.9138844069 steps=  226 RMS= 0.73211E-04 Markov E=    -66.91388430     t=      199.0
 GROUPROTATION> Rotating group CH2CH32 by     32.58973765424295     
Qu       1438 E=      -66.9138844054 steps=  215 RMS= 0.48289E-04 Markov E=    -66.91388441     t=      199.1
 GROUPROTATION> Rotating group O2CH2CH3 by     158.9803660942447     
Qu       1439 E=      -64.5131597285 steps=  209 RMS= 0.94115E-04 Markov E=    -66.91388441     t=      199.2
 GROUPROTATION> Rotating group NH2 by     112.1476356738545     
 GROUPROTATION> Rotating group AMIDE by    -95.66715644008069     
Qu       1440 E=      -61.0463325800 steps=  227 RMS= 0.84738E-04 Markov E=    -64.51315973     t=      199.4
 GROUPROTATION> Rotating group COO by     107.6748902779098     
 GROUPROTATION> Rotating group NH2 by     173.7794765124503     
 GROUPROTATION> Rotating group O2CH2CH3 by    -109.2073309291371     
Qu       1441 E=      -66.3909809088 steps=  309 RMS= 0.93867E-04 Markov E=    -64.51315973     t=      199.5
 GROUPROTATION> Rotating group COO by    -160.5311090572764     
 GROUPROTATION> Rotating group NH2 by    -160.1612400204614     
 GROUPROTATION> Rotating group CH2CH31 by    -66.60006162046275     
Qu       1442 E=      -65.2359959471 steps=  244 RMS= 0.70246E-04 Markov E=    -66.39098091     t=      199.7
 GROUPROTATION> Rotating group COO by    -43.72734934423056     
 GROUPROTATION> Rotating group O2CH2CH3 by     75.83063266558293     
Qu       1443 E=      -65.2359959467 steps=  300 RMS= 0.76821E-04 Markov E=    -65.23599595     t=      199.9
 GROUPROTATION> Rotating group COO by    -22.21415582777997     
 GROUPROTATION> Rotating group NH2 by     178.2263218707022     
 GROUPROTATION> Rotating group CH2CH32 by    -72.17586510183307     
 GROUPROTATION> Rotating group 2CH2CH3 by    -33.50602839444056     
 GROUPROTATION> Rotating group O2CH2CH3 by    -87.02814004926086     
Qu       1444 E=      -62.5635812986 steps=  253 RMS= 0.89562E-04 Markov E=    -65.23599595     t=      200.0
 GROUPROTATION> Rotating group COO by     147.1632016556669     
 GROUPROTATION> Rotating group NH2 by    -83.76271539814722     
 GROUPROTATION> Rotating group AMIDE by     4.577085058791699     
 GROUPROTATION> Rotating group CH2CH32 by     83.74679629109205     
Qu       1445 E=      -67.1538362145 steps=  224 RMS= 0.29436E-04 Markov E=    -65.23599595     t=      200.1
 GROUPROTATION> Rotating group NH2 by     161.4708719438041     
 GROUPROTATION> Rotating group AMIDE by    -122.3698833989205     
 GROUPROTATION> Rotating group 2CH2CH3 by    -179.5513521152858     
Qu       1446 E=      -63.5034212828 steps=  340 RMS= 0.52015E-04 Markov E=    -67.15383621     t=      200.3
 GROUPROTATION> Rotating group NH2 by    -104.9233654991011     
 GROUPROTATION> Rotating group CH2CH31 by    -112.6308133015503     
 GROUPROTATION> Rotating group CH2CH32 by     62.68835280432133     
Qu       1447 E=      -66.0157140993 steps=  245 RMS= 0.83211E-04 Markov E=    -67.15383621     t=      200.5
 GROUPROTATION> Rotating group NH2 by     112.7886917551419     
 GROUPROTATION> Rotating group AMIDE by     161.4444353413595     
 GROUPROTATION> Rotating group CH2CH32 by    -42.02850184623596     
 GROUPROTATION> Rotating group 2CH2CH3 by    -46.06845229829350     
 GROUPROTATION> Rotating group O2CH2CH3 by     76.17658412165808     
Qu       1448 E=      -63.0033170761 steps=  320 RMS= 0.79947E-04 Markov E=    -66.01571410     t=      200.6
 GROUPROTATION> Rotating group COO by     56.96769132214239     
 GROUPROTATION> Rotating group NH2 by     80.59131351019359     
 GROUPROTATION> Rotating group CH2CH31 by     11.37229430058942     
Qu       1449 E=      -65.3489762894 steps=  224 RMS= 0.69609E-04 Markov E=    -66.01571410     t=      200.8
 GROUPROTATION> Rotating group NH2 by    -22.31188300317182     
 GROUPROTATION> Rotating group AMIDE by     134.7086251394708     
 GROUPROTATION> Rotating group CH2CH31 by    -16.81605396100400     
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.76575712931339     
 GROUPROTATION> Rotating group O2CH2CH3 by    -50.68935851718428     
Qu       1450 E=      -61.6888320370 steps=  256 RMS= 0.37561E-04 Markov E=    -65.34897629     t=      200.9
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 AMIDE by    -91.94843409091446     
Qu       1451 E=      -65.3489762905 steps=  300 RMS= 0.69730E-04 Markov E=    -65.34897629     t=      201.1
 GROUPROTATION> Rotating group COO by    -141.4359823855964     
Qu       1452 E=      -65.3489756004 steps=  206 RMS= 0.64257E-04 Markov E=    -65.34897629     t=      201.2
 GROUPROTATION> Rotating group CH2CH31 by    -9.492984611871249     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.1429412053362     
Qu       1453 E=      -63.8478316833 steps=  282 RMS= 0.34680E-04 Markov E=    -65.34897560     t=      201.4
 GROUPROTATION> Rotating group COO by    -33.96082878035308     
 GROUPROTATION> Rotating group NH2 by    -135.7164882705963     
 GROUPROTATION> Rotating group AMIDE by    -32.80976480822488     
 GROUPROTATION> Rotating group CH2CH31 by    -117.6038652210599     
 GROUPROTATION> Rotating group CH2CH32 by     42.78857874482492     
Qu       1454 E=      -64.6215804857 steps=  243 RMS= 0.45526E-04 Markov E=    -65.34897560     t=      201.5
 GROUPROTATION> Rotating group COO by     8.256643744228374     
 GROUPROTATION> Rotating group NH2 by    -136.5552444976494     
 GROUPROTATION> Rotating group AMIDE by     68.39813551968923     
 GROUPROTATION> Rotating group CH2CH32 by     151.8992561392799     
Qu       1455 E=      -66.3446716620 steps=  259 RMS= 0.37649E-04 Markov E=    -65.34897560     t=      201.6
 GROUPROTATION> Rotating group COO by     103.8368028987448     
 GROUPROTATION> Rotating group NH2 by     81.47869861690225     
 GROUPROTATION> Rotating group 2CH2CH3 by     67.57745990476501     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.3904549599335     
Qu       1456 E=      -63.2548356447 steps=  246 RMS= 0.88595E-04 Markov E=    -66.34467166     t=      201.8
 GROUPROTATION> Rotating group AMIDE by     163.2159957471342     
 GROUPROTATION> Rotating group 2CH2CH3 by     102.1423707845617     
Qu       1457 E=      -65.0397015371 steps=  259 RMS= 0.80144E-04 Markov E=    -66.34467166     t=      201.9
 GROUPROTATION> Rotating group NH2 by    -129.6628507497357     
 GROUPROTATION> Rotating group AMIDE by    -96.85680063886718     
 GROUPROTATION> Rotating group CH2CH31 by     131.5111585864151     
 GROUPROTATION> Rotating group 2CH2CH3 by     97.08903836135038     
Qu       1458 E=      -61.5049076024 steps=  304 RMS= 0.84723E-04 Markov E=    -66.34467166     t=      202.1
 GROUPROTATION> Rotating group COO by    -8.419174031271712     
 GROUPROTATION> Rotating group CH2CH31 by    -73.75465301769444     
 GROUPROTATION> Rotating group 2CH2CH3 by     30.47299919918350     
Qu       1459 E=      -66.3909806445 steps=  267 RMS= 0.52366E-04 Markov E=    -66.34467166     t=      202.2
 GROUPROTATION> Rotating group COO by    -142.1559337499539     
 GROUPROTATION> Rotating group NH2 by    -119.8631322936089     
 GROUPROTATION> Rotating group AMIDE by     60.46893278381975     
 GROUPROTATION> Rotating group O2CH2CH3 by    -74.31196629375144     
Qu       1460 E=      -66.9138847701 steps=  303 RMS= 0.91752E-04 Markov E=    -66.39098064     t=      202.4
 GROUPROTATION> Rotating group NH2 by    -52.28359411521925     
 GROUPROTATION> Rotating group CH2CH32 by     136.9894757052542     
Qu       1461 E=      -67.5682012086 steps=  201 RMS= 0.97695E-04 Markov E=    -66.91388477     t=      202.5
 GROUPROTATION> Rotating group COO by    -13.74172620406681     
 GROUPROTATION> Rotating group AMIDE by     14.78033619831409     
 GROUPROTATION> Rotating group CH2CH32 by     96.37493870156679     
 GROUPROTATION> Rotating group 2CH2CH3 by    -45.00518509626373     
Qu       1462 E=      -64.8838409444 steps=  275 RMS= 0.57577E-04 Markov E=    -67.56820121     t=      202.7
 GROUPROTATION> Rotating group COO by    -45.67369307930356     
Qu       1463 E=      -67.5682017612 steps=  214 RMS= 0.25653E-04 Markov E=    -67.56820121     t=      202.8
Qu       1464 E=      -67.5682017612 steps=    0 RMS= 0.25653E-04 Markov E=    -67.56820176     t=      202.8
 GROUPROTATION> Rotating group COO by    -107.2600764446471     
 GROUPROTATION> Rotating group NH2 by     118.6656011335935     
 GROUPROTATION> Rotating group AMIDE by     19.58183281246082     
 GROUPROTATION> Rotating group O2CH2CH3 by    -80.88710425121472     
Qu       1465 E=      -67.0188034715 steps=  301 RMS= 0.55602E-04 Markov E=    -67.56820176     t=      203.0
 GROUPROTATION> Rotating group NH2 by     157.6790551589951     
 GROUPROTATION> Rotating group AMIDE by     57.18494372707817     
Qu       1466 E=      -66.3207386924 steps=  229 RMS= 0.50625E-04 Markov E=    -67.01880347     t=      203.1
 GROUPROTATION> Rotating group NH2 by     85.60362108316180     
 GROUPROTATION> Rotating group CH2CH31 by    -169.2570477280627     
 GROUPROTATION> Rotating group O2CH2CH3 by    -139.7938919634330     
Qu       1467 E=      -64.6758857529 steps=  253 RMS= 0.61520E-04 Markov E=    -67.01880347     t=      203.2
 GROUPROTATION> Rotating group NH2 by     36.23887249887714     
 GROUPROTATION> Rotating group CH2CH31 by    -165.4121526315469     
 GROUPROTATION> Rotating group CH2CH32 by     81.22595170670039     
Qu       1468 E=      -66.7417244108 steps=  220 RMS= 0.58954E-04 Markov E=    -67.01880347     t=      203.4
 GROUPROTATION> Rotating group NH2 by     69.59698282928829     
 GROUPROTATION> Rotating group O2CH2CH3 by    -120.7321615743448     
Qu       1469 E=      -63.7653158987 steps=  224 RMS= 0.61650E-04 Markov E=    -66.74172441     t=      203.5
 GROUPROTATION> Rotating group COO by    -90.02905514379836     
 GROUPROTATION> Rotating group NH2 by    -156.7828699812596     
 GROUPROTATION> Rotating group AMIDE by     31.72910915537241     
 GROUPROTATION> Rotating group CH2CH32 by    -30.59240376847618     
 GROUPROTATION> Rotating group O2CH2CH3 by    -171.5999945779154     
Qu       1470 E=      -64.3262260277 steps=  256 RMS= 0.66734E-04 Markov E=    -66.74172441     t=      203.6
 GROUPROTATION> Rotating group NH2 by    -177.6236988807146     
 GROUPROTATION> Rotating group CH2CH31 by    -96.51616304021604     
 GROUPROTATION> Rotating group CH2CH32 by    -66.07140393734761     
Qu       1471 E=      -63.1968288822 steps=  248 RMS= 0.80473E-04 Markov E=    -64.32622603     t=      203.8
 GROUPROTATION> Rotating group COO by     13.76446851526511     
 GROUPROTATION> Rotating group NH2 by    -159.9570345336815     
 GROUPROTATION> Rotating group AMIDE by    -163.2106775331387     
Qu       1472 E=      -60.5952715530 steps=  198 RMS= 0.94825E-04 Markov E=    -63.19682888     t=      203.9
 GROUPROTATION> Rotating group COO by     106.6679188458147     
 GROUPROTATION> Rotating group AMIDE by    -79.75152844652534     
Qu       1473 E=      -63.1968287273 steps=  271 RMS= 0.93131E-04 Markov E=    -63.19682888     t=      204.0
 GROUPROTATION> Rotating group COO by     44.55379517818868     
 GROUPROTATION> Rotating group AMIDE by     2.622882132418263     
 GROUPROTATION> Rotating group CH2CH31 by    -2.961341965387101     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.1730196297393     
Qu       1474 E=      -64.6670860238 steps=  279 RMS= 0.57443E-04 Markov E=    -63.19682873     t=      204.2
 GROUPROTATION> Rotating group COO by     75.60758174935168     
 GROUPROTATION> Rotating group NH2 by    -143.5747803282213     
Qu       1475 E=      -65.2549825076 steps=  209 RMS= 0.78041E-04 Markov E=    -64.66708602     t=      204.3
 GROUPROTATION> Rotating group COO by     85.37667921911635     
 GROUPROTATION> Rotating group NH2 by    -14.27844032828009     
Qu       1476 E=      -65.2549827284 steps=  228 RMS= 0.15299E-04 Markov E=    -65.25498251     t=      204.4
 GROUPROTATION> Rotating group COO by     111.4700101400409     
 GROUPROTATION> Rotating group NH2 by     155.6635239398194     
 GROUPROTATION> Rotating group CH2CH31 by     37.69053446599585     
 GROUPROTATION> Rotating group CH2CH32 by     143.4345146916410     
 GROUPROTATION> Rotating group 2CH2CH3 by     6.674523871197180     
 GROUPROTATION> Rotating group O2CH2CH3 by    -4.573254783962750     
Qu       1477 E=      -63.1801135186 steps=  238 RMS= 0.35344E-04 Markov E=    -65.25498273     t=      204.6
 GROUPROTATION> Rotating group COO by     25.83419700867523     
 GROUPROTATION> Rotating group NH2 by     135.8907355507229     
 GROUPROTATION> Rotating group CH2CH31 by     11.04812067338772     
Qu       1478 E=      -64.6670859077 steps=  216 RMS= 0.77195E-04 Markov E=    -65.25498273     t=      204.7
 GROUPROTATION> Rotating group COO by    -89.25674935971269     
 GROUPROTATION> Rotating group NH2 by     104.1665538225139     
 GROUPROTATION> Rotating group 2CH2CH3 by     92.72986467556755     
Qu       1479 E=      -64.1841249609 steps=  258 RMS= 0.53555E-04 Markov E=    -64.66708591     t=      204.8
 GROUPROTATION> Rotating group COO by     101.6083045096980     
 GROUPROTATION> Rotating group NH2 by     44.72513078816294     
 GROUPROTATION> Rotating group CH2CH32 by    -29.23264710567670     
Qu       1480 E=      -64.1841247619 steps=  246 RMS= 0.39511E-04 Markov E=    -64.18412496     t=      205.0
 GROUPROTATION> Rotating group O2CH2CH3 by     149.7744496624029     
Qu       1481 E=      -63.7262615207 steps=  292 RMS= 0.72312E-04 Markov E=    -64.18412476     t=      205.2
 GROUPROTATION> Rotating group COO by    -162.1026224960014     
 GROUPROTATION> Rotating group NH2 by    -35.58507773778448     
 GROUPROTATION> Rotating group AMIDE by     98.34766614012543     
 GROUPROTATION> Rotating group 2CH2CH3 by     176.9566074117564     
Qu       1482 E=      -58.5230282210 steps=  272 RMS= 0.65785E-04 Markov E=    -63.72626152     t=      205.3
 GROUPROTATION> Rotating group COO by     131.1804395479740     
 GROUPROTATION> Rotating group NH2 by     69.32046012226806     
Qu       1483 E=      -62.9669897440 steps=  217 RMS= 0.92991E-04 Markov E=    -63.72626152     t=      205.4
 GROUPROTATION> Rotating group COO by     60.15573217617597     
 GROUPROTATION> Rotating group NH2 by     118.8776058436543     
 GROUPROTATION> Rotating group 2CH2CH3 by    -90.39483900222484     
 GROUPROTATION> Rotating group O2CH2CH3 by    -85.34011268960661     
Qu       1484 E=      -63.2121279375 steps=  288 RMS= 0.94412E-04 Markov E=    -62.96698974     t=      205.6
 GROUPROTATION> Rotating group NH2 by    -118.5039746165771     
 GROUPROTATION> Rotating group AMIDE by     1.556571468337893     
 GROUPROTATION> Rotating group CH2CH31 by     58.35789860071149     
Qu       1485 E=      -66.2258630998 steps=  234 RMS= 0.47141E-04 Markov E=    -63.21212794     t=      205.7
 GROUPROTATION> Rotating group COO by    -17.99350749971071     
 GROUPROTATION> Rotating group AMIDE by    -6.369651900933492     
 GROUPROTATION> Rotating group CH2CH31 by     129.5854140387464     
 GROUPROTATION> Rotating group 2CH2CH3 by    -32.29266219374004     
 GROUPROTATION> Rotating group O2CH2CH3 by    -58.40271042591588     
Qu       1486 E=      -66.7417249312 steps=  234 RMS= 0.97427E-04 Markov E=    -66.22586310     t=      205.9
 GROUPROTATION> Rotating group NH2 by     8.276270110382722     
 GROUPROTATION> Rotating group CH2CH31 by    -101.8205855804907     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.4653021857602     
Qu       1487 E=      -62.5913355575 steps=  301 RMS= 0.53396E-04 Markov E=    -66.74172493     t=      206.0
 GROUPROTATION> Rotating group COO by     162.5549233157762     
 GROUPROTATION> Rotating group NH2 by    -50.61386930359885     
 GROUPROTATION> Rotating group AMIDE by    -60.35546436408681     
Qu       1488 E=      -67.2887568233 steps=  234 RMS= 0.80245E-04 Markov E=    -66.74172493     t=      206.2
 GROUPROTATION> Rotating group COO by    -42.97931617930125     
 GROUPROTATION> Rotating group NH2 by     24.01949568408813     
 GROUPROTATION> Rotating group CH2CH32 by    -83.99044405070137     
 GROUPROTATION> Rotating group 2CH2CH3 by     156.3749270568536     
 GROUPROTATION> Rotating group O2CH2CH3 by     45.02997494507918     
Qu       1489 E=      -64.4871349314 steps=  247 RMS= 0.72051E-04 Markov E=    -67.28875682     t=      206.3
 GROUPROTATION> Rotating group NH2 by     23.45700770743053     
 GROUPROTATION> Rotating group AMIDE by    -138.7735723961841     
 GROUPROTATION> Rotating group CH2CH31 by    -148.4957123656712     
 GROUPROTATION> Rotating group O2CH2CH3 by     70.45287848917133     
Qu       1490 E=      -61.7894940094 steps=  357 RMS= 0.81978E-04 Markov E=    -67.28875682     t=      206.5
 GROUPROTATION> Rotating group COO by    -51.06585967588704     
 GROUPROTATION> Rotating group NH2 by    -124.9407181614698     
 GROUPROTATION> Rotating group CH2CH32 by    -139.9458975457433     
 GROUPROTATION> Rotating group O2CH2CH3 by     35.06517618585121     
Qu       1491 E=      -67.1538358021 steps=  228 RMS= 0.44908E-04 Markov E=    -67.28875682     t=      206.6
 GROUPROTATION> Rotating group COO by     64.19239597056217     
 GROUPROTATION> Rotating group 2CH2CH3 by     164.0479542571202     
 GROUPROTATION> Rotating group O2CH2CH3 by     15.77351551772624     
Qu       1492 E=      -63.4210230441 steps=  286 RMS= 0.94415E-04 Markov E=    -67.15383580     t=      206.8
 GROUPROTATION> Rotating group AMIDE by    -84.21946708882348     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.6599788261862     
Qu       1493 E=      -61.0781945943 steps=  259 RMS= 0.74094E-04 Markov E=    -67.15383580     t=      206.9
 GROUPROTATION> Rotating group COO by    -76.58165962396787     
 GROUPROTATION> Rotating group CH2CH31 by    -86.03955504180095     
Qu       1494 E=      -66.4570579559 steps=  287 RMS= 0.55706E-04 Markov E=    -67.15383580     t=      207.1
 GROUPROTATION> Rotating group O2CH2CH3 by     33.28749294288779     
Qu       1495 E=      -67.1538358042 steps=  232 RMS= 0.33406E-04 Markov E=    -67.15383580     t=      207.2
 GROUPROTATION> Rotating group AMIDE by    -62.42514124922009     
 GROUPROTATION> Rotating group CH2CH31 by     57.59935833170395     
 GROUPROTATION> Rotating group O2CH2CH3 by    -66.01483499133049     
Qu       1496 E=      -66.3329553553 steps=  296 RMS= 0.87343E-04 Markov E=    -67.15383580     t=      207.4
 GROUPROTATION> Rotating group COO by    -43.08601896922148     
 GROUPROTATION> Rotating group AMIDE by     57.35915323980883     
 GROUPROTATION> Rotating group 2CH2CH3 by    -39.49680017885805     
Qu       1497 E=      -66.3329553562 steps=  274 RMS= 0.55881E-04 Markov E=    -66.33295536     t=      207.6
 GROUPROTATION> Rotating group COO by     161.7893555145887     
 GROUPROTATION> Rotating group NH2 by     175.9288850608860     
 GROUPROTATION> Rotating group AMIDE by     8.758021400071856     
 GROUPROTATION> Rotating group 2CH2CH3 by     156.7769132464420     
Qu       1498 E=      -63.0087597396 steps=  286 RMS= 0.66907E-04 Markov E=    -66.33295536     t=      207.7
 GROUPROTATION> Rotating group NH2 by    -3.916999319355661     
 GROUPROTATION> Rotating group CH2CH32 by     56.24636856210849     
Qu       1499 E=      -66.3329553559 steps=  255 RMS= 0.49743E-04 Markov E=    -66.33295536     t=      207.9
 GROUPROTATION> Rotating group NH2 by    -83.44700899666628     
 GROUPROTATION> Rotating group AMIDE by    -7.080058757064513     
 GROUPROTATION> Rotating group O2CH2CH3 by     160.3317401577621     
Qu       1500 E=      -64.8363342088 steps=  228 RMS= 0.67959E-04 Markov E=    -66.33295536     t=      208.0
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    -111.9654677790776     
 GROUPROTATION> Rotating group NH2 by     9.462713005745602     
 GROUPROTATION> Rotating group AMIDE by     56.81438966471755     
 GROUPROTATION> Rotating group 2CH2CH3 by     83.78847615059071     
Qu       1501 E=      -64.6670866404 steps=  303 RMS= 0.85964E-04 Markov E=    -66.33295536     t=      208.2
 GROUPROTATION> Rotating group COO by    -75.35024825647706     
 GROUPROTATION> Rotating group NH2 by     3.909945562095611     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.0612743362635     
Qu       1502 E=      -63.6824732352 steps=  237 RMS= 0.90994E-04 Markov E=    -64.66708664     t=      208.3
 GROUPROTATION> Rotating group COO by     175.5449425667128     
 GROUPROTATION> Rotating group NH2 by     43.07415128361065     
 GROUPROTATION> Rotating group CH2CH31 by     34.70866703239752     
 GROUPROTATION> Rotating group CH2CH32 by    -127.0186281102213     
 GROUPROTATION> Rotating group O2CH2CH3 by     8.238120436243189     
Qu       1503 E=      -61.9393173198 steps=  239 RMS= 0.80134E-04 Markov E=    -63.68247324     t=      208.5
 GROUPROTATION> Rotating group COO by     99.70781181903648     
 GROUPROTATION> Rotating group NH2 by     8.777619126632107     
 GROUPROTATION> Rotating group AMIDE by    -117.1305815860200     
 GROUPROTATION> Rotating group 2CH2CH3 by     86.80292934869132     
 GROUPROTATION> Rotating group O2CH2CH3 by    -96.13259145326778     
Qu       1504 E=      -61.0574625891 steps=  270 RMS= 0.23085E-04 Markov E=    -61.93931732     t=      208.6
 GROUPROTATION> Rotating group COO by    -173.5927850474952     
 GROUPROTATION> Rotating group NH2 by    -99.47389689438303     
 GROUPROTATION> Rotating group CH2CH31 by     59.57229295900028     
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.39186577239752     
Qu       1505 E=      -65.6846340230 steps=  281 RMS= 0.98621E-04 Markov E=    -61.93931732     t=      208.8
 GROUPROTATION> Rotating group COO by     61.67223147612430     
 GROUPROTATION> Rotating group CH2CH31 by     161.8902713803131     
 GROUPROTATION> Rotating group CH2CH32 by     92.30754721604616     
 GROUPROTATION> Rotating group 2CH2CH3 by    -172.3059963184663     
Qu       1506 E=      -64.2293076537 steps=  364 RMS= 0.90513E-04 Markov E=    -65.68463402     t=      209.0
 GROUPROTATION> Rotating group COO by     3.517440014732429     
 GROUPROTATION> Rotating group CH2CH31 by     57.70970777799062     
 GROUPROTATION> Rotating group 2CH2CH3 by    -126.7561466135507     
Qu       1507 E=      -65.6639975148 steps=  226 RMS= 0.77620E-04 Markov E=    -64.22930765     t=      209.1
 GROUPROTATION> Rotating group NH2 by    -63.00840505740872     
 GROUPROTATION> Rotating group AMIDE by    -171.6885932216870     
 GROUPROTATION> Rotating group CH2CH31 by     179.5294864449733     
Qu       1508 E=      -63.5824018313 steps=  221 RMS= 0.93426E-04 Markov E=    -65.66399751     t=      209.3
 GROUPROTATION> Rotating group COO by    -40.56787203299315     
 GROUPROTATION> Rotating group CH2CH31 by    -33.68327718503618     
 GROUPROTATION> Rotating group O2CH2CH3 by    -86.83738125091706     
Qu       1509 E=      -67.1212040964 steps=  254 RMS= 0.80628E-04 Markov E=    -65.66399751     t=      209.4
 GROUPROTATION> Rotating group COO by     106.0495072927836     
 GROUPROTATION> Rotating group NH2 by     101.0343156380488     
Qu       1510 E=      -66.4570577477 steps=  222 RMS= 0.75355E-04 Markov E=    -67.12120410     t=      209.5
 GROUPROTATION> Rotating group COO by     179.2328917229973     
 GROUPROTATION> Rotating group NH2 by    -30.60597517518354     
 GROUPROTATION> Rotating group CH2CH31 by     95.05205023961395     
 GROUPROTATION> Rotating group CH2CH32 by    -167.1853728520678     
 GROUPROTATION> Rotating group O2CH2CH3 by    -9.376700346735998     
Qu       1511 E=      -64.5452267876 steps=  230 RMS= 0.59556E-04 Markov E=    -67.12120410     t=      209.6
 GROUPROTATION> Rotating group COO by    -87.58891586564859     
Qu       1512 E=      -67.1212032499 steps=  226 RMS= 0.86780E-04 Markov E=    -67.12120410     t=      209.8
 GROUPROTATION> Rotating group COO by    -74.85127118790733     
 GROUPROTATION> Rotating group 2CH2CH3 by    -32.73662470111513     
Qu       1513 E=      -67.1212040730 steps=  241 RMS= 0.81494E-04 Markov E=    -67.12120325     t=      209.9
 GROUPROTATION> Rotating group COO by     158.9076485651678     
 GROUPROTATION> Rotating group AMIDE by     102.0767998841798     
 GROUPROTATION> Rotating group CH2CH32 by    -101.6281020113380     
Qu       1514 E=      -66.3446713841 steps=  237 RMS= 0.94819E-04 Markov E=    -67.12120407     t=      210.0
 GROUPROTATION> Rotating group COO by     56.53091240327093     
 GROUPROTATION> Rotating group NH2 by    -147.4472120783811     
 GROUPROTATION> Rotating group CH2CH31 by    -96.03308324462812     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.16693578145386     
Qu       1515 E=      -65.8033268993 steps=  320 RMS= 0.48808E-04 Markov E=    -67.12120407     t=      210.2
 GROUPROTATION> Rotating group COO by    -177.9544035597099     
 GROUPROTATION> Rotating group NH2 by     168.5581783018095     
 GROUPROTATION> Rotating group AMIDE by    -5.656789095208339     
 GROUPROTATION> Rotating group CH2CH31 by     91.15387757920699     
 GROUPROTATION> Rotating group CH2CH32 by    -125.7596462211993     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.5617026153783     
Qu       1516 E=      -61.9783873946 steps=  218 RMS= 0.92230E-04 Markov E=    -67.12120407     t=      210.3
 GROUPROTATION> Rotating group CH2CH32 by    -19.56390900494510     
Qu       1517 E=      -67.1212040972 steps=  209 RMS= 0.76164E-04 Markov E=    -67.12120407     t=      210.5
 GROUPROTATION> Rotating group NH2 by    -7.505989097061301     
 GROUPROTATION> Rotating group CH2CH31 by     98.44605759554487     
Qu       1518 E=      -67.7948994179 steps=  225 RMS= 0.93419E-04 Markov E=    -67.12120410     t=      210.6
 GROUPROTATION> Rotating group COO by     130.8404109149968     
 GROUPROTATION> Rotating group NH2 by    -140.7526688660616     
 GROUPROTATION> Rotating group CH2CH32 by     68.64800154563339     
Qu       1519 E=      -67.2887568287 steps=  237 RMS= 0.29192E-04 Markov E=    -67.79489942     t=      210.7
 GROUPROTATION> Rotating group NH2 by     154.1479305929503     
 GROUPROTATION> Rotating group CH2CH31 by     76.96205838375323     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.9719680358797     
Qu       1520 E=      -63.6824734268 steps=  232 RMS= 0.56509E-04 Markov E=    -67.79489942     t=      210.8
 GROUPROTATION> Rotating group COO by     50.69566553007027     
 GROUPROTATION> Rotating group NH2 by     86.26837991098640     
 GROUPROTATION> Rotating group AMIDE by    -29.40775460829186     
 GROUPROTATION> Rotating group CH2CH31 by    -89.03478956210672     
Qu       1521 E=      -66.4570583365 steps=  268 RMS= 0.93752E-04 Markov E=    -67.79489942     t=      211.0
 GROUPROTATION> Rotating group COO by     87.88901246784060     
 GROUPROTATION> Rotating group NH2 by     58.79501265907807     
 GROUPROTATION> Rotating group AMIDE by     141.9601575682255     
 GROUPROTATION> Rotating group CH2CH32 by     134.6584333564594     
 GROUPROTATION> Rotating group O2CH2CH3 by    -96.76604603606604     
Qu       1522 E=      -62.2704259897 steps=  261 RMS= 0.63962E-04 Markov E=    -67.79489942     t=      211.1
 GROUPROTATION> Rotating group COO by    -15.06963288095107     
 GROUPROTATION> Rotating group NH2 by     108.6620505510282     
 GROUPROTATION> Rotating group CH2CH31 by    -133.5689907616388     
 GROUPROTATION> Rotating group CH2CH32 by    -137.3319434677143     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.7699766875272     
Qu       1523 E=      -56.0446128241 steps=  255 RMS= 0.82199E-04 Markov E=    -62.27042599     t=      211.3
 GROUPROTATION> Rotating group COO by    -176.4522962294224     
 GROUPROTATION> Rotating group NH2 by    -179.5932357221236     
 GROUPROTATION> Rotating group CH2CH31 by    -24.43486276060987     
Qu       1524 E=      -61.9316893145 steps=  212 RMS= 0.78416E-04 Markov E=    -62.27042599     t=      211.4
 GROUPROTATION> Rotating group CH2CH31 by    -154.4883397124678     
Qu       1525 E=      -62.1784417667 steps=  212 RMS= 0.98739E-04 Markov E=    -61.93168931     t=      211.5
 GROUPROTATION> Rotating group COO by     15.79509507758676     
 GROUPROTATION> Rotating group NH2 by    -9.439194035584485     
 GROUPROTATION> Rotating group CH2CH32 by     2.210469598399536     
 GROUPROTATION> Rotating group O2CH2CH3 by     143.5112138802018     
Qu       1526 E=      -64.0952948402 steps=  232 RMS= 0.86477E-04 Markov E=    -62.17844177     t=      211.7
 GROUPROTATION> Rotating group CH2CH32 by     32.75924260754005     
Qu       1527 E=      -64.0952947991 steps=  221 RMS= 0.37616E-04 Markov E=    -64.09529484     t=      211.8
 GROUPROTATION> Rotating group COO by    -48.20402423359358     
 GROUPROTATION> Rotating group NH2 by    -130.1335922460458     
 GROUPROTATION> Rotating group AMIDE by     143.5666384740613     
Qu       1528 E=      -65.3489762228 steps=  266 RMS= 0.78759E-04 Markov E=    -64.09529480     t=      211.9
 GROUPROTATION> Rotating group COO by     56.04011669255033     
Qu       1529 E=      -65.3489756357 steps=  205 RMS= 0.90767E-04 Markov E=    -65.34897622     t=      212.0
 GROUPROTATION> Rotating group NH2 by    -6.799107643681666     
 GROUPROTATION> Rotating group AMIDE by    -29.09578192924339     
 GROUPROTATION> Rotating group 2CH2CH3 by    -52.29154736990657     
Qu       1530 E=      -63.8570476794 steps=  254 RMS= 0.49179E-04 Markov E=    -65.34897564     t=      212.2
 GROUPROTATION> Rotating group COO by     43.43228833497953     
 GROUPROTATION> Rotating group NH2 by    -26.74187194962225     
 GROUPROTATION> Rotating group AMIDE by    -47.28385036569379     
Qu       1531 E=      -63.8570476799 steps=  239 RMS= 0.25157E-04 Markov E=    -63.85704768     t=      212.3
 GROUPROTATION> Rotating group NH2 by    -107.3722603050295     
 GROUPROTATION> Rotating group AMIDE by     12.17166350015214     
 GROUPROTATION> Rotating group CH2CH32 by     55.02482273486764     
Qu       1532 E=      -64.5367872375 steps=  242 RMS= 0.39761E-04 Markov E=    -63.85704768     t=      212.5
 GROUPROTATION> Rotating group COO by    -55.70540296734163     
 GROUPROTATION> Rotating group CH2CH31 by     42.85610985468753     
Qu       1533 E=      -66.0157141003 steps=  236 RMS= 0.69611E-04 Markov E=    -64.53678724     t=      212.6
 GROUPROTATION> Rotating group CH2CH32 by    -3.583974731104981     
 GROUPROTATION> Rotating group 2CH2CH3 by    -46.02946399758798     
Qu       1534 E=      -66.0157140998 steps=  253 RMS= 0.56006E-04 Markov E=    -66.01571410     t=      212.7
 GROUPROTATION> Rotating group COO by     59.30646228055068     
 GROUPROTATION> Rotating group AMIDE by     1.633438711003832     
 GROUPROTATION> Rotating group CH2CH32 by    -16.40617279949468     
Qu       1535 E=      -66.0157141007 steps=  227 RMS= 0.36725E-04 Markov E=    -66.01571410     t=      212.8
 GROUPROTATION> Rotating group COO by    -155.1023460286640     
 GROUPROTATION> Rotating group AMIDE by     66.16204409768609     
 GROUPROTATION> Rotating group CH2CH31 by     89.34786382131719     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.9723136019467     
Qu       1536 E=      -64.2881928106 steps=  262 RMS= 0.36940E-04 Markov E=    -66.01571410     t=      213.0
 GROUPROTATION> Rotating group COO by     112.1112065413947     
 GROUPROTATION> Rotating group NH2 by     57.19251158030274     
 GROUPROTATION> Rotating group AMIDE by     155.8768435152050     
 GROUPROTATION> Rotating group 2CH2CH3 by    -1.778217632996242     
Qu       1537 E=      -64.2047009444 steps=  225 RMS= 0.71386E-04 Markov E=    -66.01571410     t=      213.1
 GROUPROTATION> Rotating group COO by     144.2175061936490     
 GROUPROTATION> Rotating group NH2 by    -167.3618084427747     
 GROUPROTATION> Rotating group CH2CH31 by     63.90035345628696     
 GROUPROTATION> Rotating group O2CH2CH3 by     8.958787290834858     
Qu       1538 E=      -66.4590476288 steps=  235 RMS= 0.71150E-04 Markov E=    -66.01571410     t=      213.2
 GROUPROTATION> Rotating group COO by    -140.8401376042761     
 GROUPROTATION> Rotating group NH2 by     10.52924652529801     
 GROUPROTATION> Rotating group AMIDE by     55.83769257616671     
 GROUPROTATION> Rotating group CH2CH31 by     129.7835590346528     
 GROUPROTATION> Rotating group CH2CH32 by     51.55118771195557     
 GROUPROTATION> Rotating group O2CH2CH3 by    -36.19051194666620     
Qu       1539 E=      -67.2887572009 steps=  261 RMS= 0.42013E-04 Markov E=    -66.45904763     t=      213.4
Qu       1540 E=      -67.2887572009 steps=    0 RMS= 0.42013E-04 Markov E=    -67.28875720     t=      213.4
 GROUPROTATION> Rotating group COO by    -12.00882532685998     
 GROUPROTATION> Rotating group NH2 by     12.25088302497362     
 GROUPROTATION> Rotating group AMIDE by     16.94208856106012     
Qu       1541 E=      -67.2887571988 steps=  229 RMS= 0.68512E-04 Markov E=    -67.28875720     t=      213.5
 GROUPROTATION> Rotating group NH2 by    -108.2011727949888     
 GROUPROTATION> Rotating group AMIDE by     37.82546824152495     
 GROUPROTATION> Rotating group CH2CH32 by    -20.74446930414957     
Qu       1542 E=      -66.0781743487 steps=  246 RMS= 0.57166E-04 Markov E=    -67.28875720     t=      213.7
 GROUPROTATION> Rotating group AMIDE by     95.02111598896167     
 GROUPROTATION> Rotating group CH2CH32 by     62.95439760122586     
Qu       1543 E=      -63.8951909920 steps=  307 RMS= 0.73014E-04 Markov E=    -66.07817435     t=      213.8
 GROUPROTATION> Rotating group COO by     81.09949625171537     
 GROUPROTATION> Rotating group NH2 by    -116.0597259880691     
 GROUPROTATION> Rotating group AMIDE by     18.41391391282518     
 GROUPROTATION> Rotating group CH2CH32 by    -62.96034077867207     
Qu       1544 E=      -67.7948994183 steps=  242 RMS= 0.47604E-04 Markov E=    -66.07817435     t=      214.0
 GROUPROTATION> Rotating group AMIDE by    -74.30191895779210     
 GROUPROTATION> Rotating group 2CH2CH3 by     62.58884678595012     
 GROUPROTATION> Rotating group O2CH2CH3 by     10.03994296613252     
Qu       1545 E=      -67.7948994172 steps=  318 RMS= 0.87064E-04 Markov E=    -67.79489942     t=      214.2
 GROUPROTATION> Rotating group COO by     129.7885681373551     
 GROUPROTATION> Rotating group NH2 by    -63.82866368209481     
 GROUPROTATION> Rotating group CH2CH32 by    -21.05630697613137     
Qu       1546 E=      -68.3789789403 steps=  234 RMS= 0.91743E-04 Markov E=    -67.79489942     t=      214.3
 GROUPROTATION> Rotating group COO by    -29.86326437407995     
 GROUPROTATION> Rotating group CH2CH31 by    -10.64383044537193     
 GROUPROTATION> Rotating group CH2CH32 by     31.26166146056976     
 GROUPROTATION> Rotating group O2CH2CH3 by    -104.4821738693450     
Qu       1547 E=      -65.7929311456 steps=  281 RMS= 0.61808E-04 Markov E=    -68.37897894     t=      214.4
 GROUPROTATION> Rotating group CH2CH31 by    -85.69867479105324     
 GROUPROTATION> Rotating group O2CH2CH3 by    -89.36969908003221     
Qu       1548 E=      -65.7929311457 steps=  332 RMS= 0.61772E-04 Markov E=    -68.37897894     t=      214.6
 GROUPROTATION> Rotating group NH2 by    -19.89292838156347     
 GROUPROTATION> Rotating group AMIDE by    -79.54539140681992     
 GROUPROTATION> Rotating group CH2CH32 by     171.8604800385393     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.05345825938280     
Qu       1549 E=      -64.9976989905 steps=  291 RMS= 0.89264E-04 Markov E=    -68.37897894     t=      214.8
 GROUPROTATION> Rotating group COO by     155.2561856809451     
 GROUPROTATION> Rotating group CH2CH32 by    -144.9182304434470     
Qu       1550 E=      -64.9409662739 steps=  242 RMS= 0.43096E-04 Markov E=    -68.37897894     t=      214.9
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    -82.52832191444179     
 GROUPROTATION> Rotating group NH2 by     114.8616978277699     
 GROUPROTATION> Rotating group CH2CH32 by     44.62410370664049     
Qu       1551 E=      -67.7948991703 steps=  254 RMS= 0.77644E-04 Markov E=    -68.37897894     t=      215.1
 GROUPROTATION> Rotating group NH2 by     8.574795187182636     
 GROUPROTATION> Rotating group CH2CH32 by     78.09157567832005     
 GROUPROTATION> Rotating group O2CH2CH3 by     56.87662018675949     
Qu       1552 E=      -66.7417248870 steps=  253 RMS= 0.75496E-04 Markov E=    -67.79489917     t=      215.2
 GROUPROTATION> Rotating group COO by    -174.1615542341769     
 GROUPROTATION> Rotating group NH2 by    -97.84054874488693     
Qu       1553 E=      -68.3789791380 steps=  214 RMS= 0.87057E-04 Markov E=    -67.79489917     t=      215.3
 GROUPROTATION> Rotating group COO by    -24.27844759715404     
 GROUPROTATION> Rotating group NH2 by    -60.42644036129641     
 GROUPROTATION> Rotating group AMIDE by     67.17427016435654     
 GROUPROTATION> Rotating group CH2CH32 by    -88.78061994490326     
Qu       1554 E=      -65.2359963168 steps=  253 RMS= 0.56359E-04 Markov E=    -68.37897914     t=      215.5
 GROUPROTATION> Rotating group COO by    -31.75089585661802     
 GROUPROTATION> Rotating group NH2 by    -171.1313949614012     
 GROUPROTATION> Rotating group AMIDE by    -30.91999231527835     
 GROUPROTATION> Rotating group CH2CH31 by     45.76378175343331     
Qu       1555 E=      -67.1538362137 steps=  235 RMS= 0.58987E-04 Markov E=    -68.37897914     t=      215.6
 GROUPROTATION> Rotating group COO by     158.4805747023059     
 GROUPROTATION> Rotating group NH2 by     159.3543797207647     
 GROUPROTATION> Rotating group CH2CH32 by     84.70415286438859     
 GROUPROTATION> Rotating group 2CH2CH3 by    -147.9169053542494     
Qu       1556 E=      -62.6524434115 steps=  243 RMS= 0.57157E-04 Markov E=    -68.37897914     t=      215.7
 GROUPROTATION> Rotating group NH2 by    -77.91537731474389     
 GROUPROTATION> Rotating group AMIDE by     83.46405993819907     
 GROUPROTATION> Rotating group CH2CH32 by    -116.8677811922110     
Qu       1557 E=      -64.0051125613 steps=  267 RMS= 0.48900E-04 Markov E=    -68.37897914     t=      215.9
 GROUPROTATION> Rotating group NH2 by     108.1957934976454     
 GROUPROTATION> Rotating group CH2CH31 by     126.8346364765743     
Qu       1558 E=      -67.0188036997 steps=  241 RMS= 0.19195E-04 Markov E=    -68.37897914     t=      216.0
 GROUPROTATION> Rotating group COO by    -147.1042768447462     
 GROUPROTATION> Rotating group CH2CH31 by     25.03057025134537     
 GROUPROTATION> Rotating group 2CH2CH3 by     108.3582386637993     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.14151672430154     
Qu       1559 E=      -65.2549827277 steps=  283 RMS= 0.72497E-04 Markov E=    -67.01880370     t=      216.2
 GROUPROTATION> Rotating group NH2 by    -79.52085166468966     
 GROUPROTATION> Rotating group CH2CH31 by    -40.79824498546414     
 GROUPROTATION> Rotating group 2CH2CH3 by     11.96311561952419     
Qu       1560 E=      -67.5682017774 steps=  244 RMS= 0.93484E-04 Markov E=    -67.01880370     t=      216.3
 GROUPROTATION> Rotating group COO by    -28.23387196699328     
 GROUPROTATION> Rotating group NH2 by     35.96701726033658     
 GROUPROTATION> Rotating group O2CH2CH3 by    -79.57287943228638     
Qu       1561 E=      -67.5682017800 steps=  304 RMS= 0.69079E-04 Markov E=    -67.56820178     t=      216.5
 GROUPROTATION> Rotating group NH2 by     54.53508595356110     
 GROUPROTATION> Rotating group AMIDE by     172.1769963648624     
 GROUPROTATION> Rotating group CH2CH32 by    -167.5877248357078     
Qu       1562 E=      -64.5501264295 steps=  232 RMS= 0.58766E-04 Markov E=    -67.56820178     t=      216.6
 GROUPROTATION> Rotating group NH2 by     82.30921605294358     
 GROUPROTATION> Rotating group CH2CH32 by     115.7623624271427     
Qu       1563 E=      -64.6215807637 steps=  238 RMS= 0.91007E-04 Markov E=    -67.56820178     t=      216.8
 GROUPROTATION> Rotating group AMIDE by    0.5863311874451504     
 GROUPROTATION> Rotating group 2CH2CH3 by     61.04234663217374     
Qu       1564 E=      -67.5682017805 steps=  282 RMS= 0.69730E-04 Markov E=    -67.56820178     t=      216.9
 GROUPROTATION> Rotating group NH2 by    -80.24599288592397     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.9365239186177     
 GROUPROTATION> Rotating group O2CH2CH3 by    -50.18499860464434     
Qu       1565 E=      -63.6824734257 steps=  365 RMS= 0.81946E-04 Markov E=    -67.56820178     t=      217.1
 GROUPROTATION> Rotating group COO by     3.109473286253692     
 GROUPROTATION> Rotating group NH2 by     104.6427747692161     
 GROUPROTATION> Rotating group CH2CH32 by     153.5523282731796     
 GROUPROTATION> Rotating group 2CH2CH3 by    -31.80953691756552     
Qu       1566 E=      -64.5367872368 steps=  254 RMS= 0.67286E-04 Markov E=    -67.56820178     t=      217.3
 GROUPROTATION> Rotating group COO by     116.6821804338256     
Qu       1567 E=      -67.5682014336 steps=  217 RMS= 0.36874E-04 Markov E=    -67.56820178     t=      217.4
 GROUPROTATION> Rotating group AMIDE by    -35.93699913254741     
 GROUPROTATION> Rotating group CH2CH31 by     140.7895157074862     
Qu       1568 E=      -67.5412843108 steps=  218 RMS= 0.93740E-04 Markov E=    -67.56820143     t=      217.5
 GROUPROTATION> Rotating group CH2CH31 by     18.30176663409148     
 GROUPROTATION> Rotating group 2CH2CH3 by    -47.26647467188153     
 GROUPROTATION> Rotating group O2CH2CH3 by    -175.0334155595106     
Qu       1569 E=      -64.2687356335 steps=  239 RMS= 0.43597E-04 Markov E=    -67.54128431     t=      217.7
 GROUPROTATION> Rotating group CH2CH31 by    -79.23524848646262     
Qu       1570 E=      -65.1766714832 steps=  215 RMS= 0.31186E-04 Markov E=    -64.26873563     t=      217.8
 GROUPROTATION> Rotating group COO by    -142.3040176848790     
 GROUPROTATION> Rotating group NH2 by    -99.82337989298843     
 GROUPROTATION> Rotating group AMIDE by    -53.18514204941102     
 GROUPROTATION> Rotating group CH2CH32 by     163.9024570257146     
Qu       1571 E=      -61.7590588318 steps=  280 RMS= 0.65313E-04 Markov E=    -65.17667148     t=      217.9
 GROUPROTATION> Rotating group NH2 by     72.91722791854257     
 GROUPROTATION> Rotating group AMIDE by     31.02943182290903     
 GROUPROTATION> Rotating group CH2CH32 by     3.693263276348935     
Qu       1572 E=      -64.8363342058 steps=  210 RMS= 0.62215E-04 Markov E=    -65.17667148     t=      218.1
 GROUPROTATION> Rotating group CH2CH31 by     67.19714928061755     
 GROUPROTATION> Rotating group CH2CH32 by     179.0441764335013     
 GROUPROTATION> Rotating group O2CH2CH3 by     150.7101415120665     
Qu       1573 E=      -64.5367869235 steps=  285 RMS= 0.88464E-04 Markov E=    -64.83633421     t=      218.2
 GROUPROTATION> Rotating group COO by    -139.7849381218305     
 GROUPROTATION> Rotating group AMIDE by     67.07657808276724     
 GROUPROTATION> Rotating group CH2CH31 by     18.51100615720307     
Qu       1574 E=      -64.6215807638 steps=  266 RMS= 0.70003E-04 Markov E=    -64.53678692     t=      218.4
 GROUPROTATION> Rotating group COO by     121.6885201586130     
 GROUPROTATION> Rotating group CH2CH31 by    -172.3760113391164     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.672663243525292     
 GROUPROTATION> Rotating group O2CH2CH3 by    -59.59623551251526     
Qu       1575 E=      -66.7417248866 steps=  274 RMS= 0.98248E-04 Markov E=    -64.62158076     t=      218.5
 GROUPROTATION> Rotating group COO by     15.48412500458364     
 GROUPROTATION> Rotating group NH2 by    -49.45871441509651     
 GROUPROTATION> Rotating group CH2CH31 by    -85.27230995433712     
 GROUPROTATION> Rotating group CH2CH32 by    -108.2202956417987     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.6904591209691     
Qu       1576 E=      -63.6749832859 steps=  231 RMS= 0.57914E-04 Markov E=    -66.74172489     t=      218.6
 GROUPROTATION> Rotating group NH2 by     118.4793917041184     
 GROUPROTATION> Rotating group O2CH2CH3 by     45.98897501262264     
Qu       1577 E=      -66.0781738766 steps=  242 RMS= 0.48964E-04 Markov E=    -66.74172489     t=      218.8
 GROUPROTATION> Rotating group NH2 by     98.50044170119664     
 GROUPROTATION> Rotating group CH2CH31 by     113.6452313254598     
 GROUPROTATION> Rotating group CH2CH32 by     141.6806790170749     
Qu       1578 E=      -65.6952066276 steps=  230 RMS= 0.59493E-04 Markov E=    -66.74172489     t=      218.9
 GROUPROTATION> Rotating group NH2 by    -64.59601288276045     
 GROUPROTATION> Rotating group AMIDE by     114.2289032185901     
 GROUPROTATION> Rotating group 2CH2CH3 by    -164.0996529751231     
Qu       1579 E=      -65.5945105109 steps=  355 RMS= 0.57053E-04 Markov E=    -66.74172489     t=      219.1
 GROUPROTATION> Rotating group COO by    -104.0807789429704     
 GROUPROTATION> Rotating group AMIDE by     164.4512341387218     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.91071574607190     
Qu       1580 E=      -63.6088828288 steps=  262 RMS= 0.90560E-04 Markov E=    -66.74172489     t=      219.3
 GROUPROTATION> Rotating group AMIDE by     136.3058936974732     
 GROUPROTATION> Rotating group CH2CH32 by    -149.0831237137951     
Qu       1581 E=      -66.1531487405 steps=  233 RMS= 0.53477E-04 Markov E=    -66.74172489     t=      219.4
 GROUPROTATION> Rotating group COO by    -125.1413658360567     
 GROUPROTATION> Rotating group NH2 by     137.6784270597382     
 GROUPROTATION> Rotating group CH2CH31 by    -61.60140088390980     
Qu       1582 E=      -64.9480479527 steps=  294 RMS= 0.60825E-04 Markov E=    -66.15314874     t=      219.6
 GROUPROTATION> Rotating group NH2 by    -172.7019409576538     
Qu       1583 E=      -66.1531489350 steps=  218 RMS= 0.59937E-04 Markov E=    -64.94804795     t=      219.7
 GROUPROTATION> Rotating group COO by    -70.41228520188460     
 GROUPROTATION> Rotating group NH2 by     146.7214012707089     
 GROUPROTATION> Rotating group AMIDE by    -63.94452311308341     
 GROUPROTATION> Rotating group CH2CH32 by    -126.7226157864502     
 GROUPROTATION> Rotating group 2CH2CH3 by     64.97076217067531     
Qu       1584 E=      -61.7881312749 steps=  341 RMS= 0.77461E-04 Markov E=    -66.15314894     t=      219.9
 GROUPROTATION> Rotating group NH2 by    -162.4090514536876     
 GROUPROTATION> Rotating group AMIDE by     163.7722567342187     
Qu       1585 E=      -68.3789792578 steps=  220 RMS= 0.83413E-04 Markov E=    -66.15314894     t=      220.0
 GROUPROTATION> Rotating group COO by     67.25840224392051     
 GROUPROTATION> Rotating group AMIDE by     171.2968384320044     
 GROUPROTATION> Rotating group CH2CH32 by    -128.0673842118914     
Qu       1586 E=      -62.9120838749 steps=  249 RMS= 0.38656E-04 Markov E=    -68.37897926     t=      220.2
 GROUPROTATION> Rotating group CH2CH31 by     68.50224030912332     
 GROUPROTATION> Rotating group CH2CH32 by     85.84518858189135     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.3761451088504     
 GROUPROTATION> Rotating group O2CH2CH3 by     130.9178628861212     
Qu       1587 E=      -63.1317891597 steps=  394 RMS= 0.75165E-04 Markov E=    -68.37897926     t=      220.4
 GROUPROTATION> Rotating group COO by     11.58557999755386     
Qu       1588 E=      -68.3789788779 steps=  167 RMS= 0.96614E-04 Markov E=    -68.37897926     t=      220.5
 GROUPROTATION> Rotating group AMIDE by    -71.42298473853594     
 GROUPROTATION> Rotating group CH2CH32 by     88.00096726114067     
Qu       1589 E=      -67.2887571986 steps=  257 RMS= 0.84026E-04 Markov E=    -68.37897888     t=      220.6
 GROUPROTATION> Rotating group COO by    -127.5297015868091     
 GROUPROTATION> Rotating group NH2 by    -60.90393175991453     
 GROUPROTATION> Rotating group AMIDE by     179.2772776817217     
 GROUPROTATION> Rotating group CH2CH31 by     133.5243158921392     
 GROUPROTATION> Rotating group CH2CH32 by    -93.06855322227891     
Qu       1590 E=      -65.2139286801 steps=  235 RMS= 0.30374E-04 Markov E=    -67.28875720     t=      220.8
 GROUPROTATION> Rotating group NH2 by    -100.6639283691926     
 GROUPROTATION> Rotating group CH2CH32 by     20.94214814501324     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.4670129747132     
Qu       1591 E=      -60.4660414576 steps=  224 RMS= 0.71990E-04 Markov E=    -65.21392868     t=      220.9
 GROUPROTATION> Rotating group NH2 by     160.3196712636291     
 GROUPROTATION> Rotating group CH2CH31 by    -110.4589964774604     
Qu       1592 E=      -66.1531487403 steps=  221 RMS= 0.56583E-04 Markov E=    -65.21392868     t=      221.0
 GROUPROTATION> Rotating group CH2CH31 by    -11.79273436376002     
Qu       1593 E=      -66.1531486103 steps=  199 RMS= 0.92117E-04 Markov E=    -66.15314874     t=      221.1
 GROUPROTATION> Rotating group NH2 by     20.12594361506735     
Qu       1594 E=      -66.1531485971 steps=  205 RMS= 0.79950E-04 Markov E=    -66.15314861     t=      221.2
 GROUPROTATION> Rotating group COO by    -85.15594049342201     
 GROUPROTATION> Rotating group CH2CH32 by    -30.60846158744686     
Qu       1595 E=      -66.1531487153 steps=  232 RMS= 0.64390E-04 Markov E=    -66.15314860     t=      221.4
Qu       1596 E=      -66.1531487153 steps=    0 RMS= 0.64390E-04 Markov E=    -66.15314872     t=      221.4
 GROUPROTATION> Rotating group NH2 by     30.12344045324042     
 GROUPROTATION> Rotating group CH2CH31 by     166.0436292885762     
 GROUPROTATION> Rotating group CH2CH32 by    -131.6433680732376     
 GROUPROTATION> Rotating group O2CH2CH3 by    -91.91751841440269     
Qu       1597 E=      -62.4234112350 steps=  231 RMS= 0.54134E-04 Markov E=    -66.15314872     t=      221.5
 GROUPROTATION> Rotating group AMIDE by    -145.3602554689813     
 GROUPROTATION> Rotating group CH2CH31 by    -79.69297481770458     
 GROUPROTATION> Rotating group CH2CH32 by     111.9369071858418     
 GROUPROTATION> Rotating group 2CH2CH3 by    -128.5596587705751     
Qu       1598 E=      -64.2725708932 steps=  291 RMS= 0.83523E-04 Markov E=    -66.15314872     t=      221.7
 GROUPROTATION> Rotating group COO by     178.9407705309987     
 GROUPROTATION> Rotating group NH2 by    -178.8497841096338     
 GROUPROTATION> Rotating group 2CH2CH3 by    -115.2094709512747     
Qu       1599 E=      -60.9494743267 steps=  216 RMS= 0.49648E-04 Markov E=    -66.15314872     t=      221.8
 GROUPROTATION> Rotating group AMIDE by     110.5441888749226     
 GROUPROTATION> Rotating group CH2CH31 by     83.36224595027807     
 GROUPROTATION> Rotating group O2CH2CH3 by     68.88075026042256     
Qu       1600 E=      -67.0188034711 steps=  307 RMS= 0.80933E-04 Markov E=    -66.15314872     t=      222.0
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     171.8276555482618     
 GROUPROTATION> Rotating group CH2CH31 by    -84.25678303558736     
 GROUPROTATION> Rotating group CH2CH32 by    -108.7685719296790     
Qu       1601 E=      -64.0051121037 steps=  243 RMS= 0.64563E-04 Markov E=    -67.01880347     t=      222.1
 GROUPROTATION> Rotating group COO by    -57.54345474369313     
 GROUPROTATION> Rotating group AMIDE by    -101.1751152595554     
 GROUPROTATION> Rotating group CH2CH32 by     105.2946925901644     
Qu       1602 E=      -62.6560657667 steps=  260 RMS= 0.99022E-04 Markov E=    -67.01880347     t=      222.3
 GROUPROTATION> Rotating group COO by     119.6647142715943     
 GROUPROTATION> Rotating group NH2 by     99.20618599217562     
 GROUPROTATION> Rotating group 2CH2CH3 by     73.64986982459530     
 GROUPROTATION> Rotating group O2CH2CH3 by     123.3778543380537     
Qu       1603 E=      -64.6670866421 steps=  294 RMS= 0.55857E-04 Markov E=    -67.01880347     t=      222.4
 GROUPROTATION> Rotating group COO by     12.15948393069755     
 GROUPROTATION> Rotating group NH2 by    -135.5929218478614     
 GROUPROTATION> Rotating group AMIDE by     17.44937506561657     
 GROUPROTATION> Rotating group CH2CH32 by    -152.6386410199815     
 GROUPROTATION> Rotating group 2CH2CH3 by     70.70317533547789     
Qu       1604 E=      -66.9138844087 steps=  311 RMS= 0.63087E-04 Markov E=    -67.01880347     t=      222.6
 GROUPROTATION> Rotating group NH2 by    -43.72318256452606     
 GROUPROTATION> Rotating group CH2CH32 by    -159.1722392244120     
 GROUPROTATION> Rotating group O2CH2CH3 by     80.25947698500443     
Qu       1605 E=      -66.0394690501 steps=  263 RMS= 0.37241E-04 Markov E=    -67.01880347     t=      222.8
 GROUPROTATION> Rotating group CH2CH31 by     106.5026055016289     
Qu       1606 E=      -67.1212038236 steps=  217 RMS= 0.94140E-04 Markov E=    -67.01880347     t=      222.9
 GROUPROTATION> Rotating group COO by     92.00349790754069     
 GROUPROTATION> Rotating group AMIDE by     87.81341470798218     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.41095363408565     
Qu       1607 E=      -67.1212040425 steps=  266 RMS= 0.70450E-04 Markov E=    -67.12120382     t=      223.0
 GROUPROTATION> Rotating group NH2 by     37.65567598793051     
 GROUPROTATION> Rotating group AMIDE by    -114.9759982564238     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.84847782176051     
Qu       1608 E=      -63.9035975767 steps=  268 RMS= 0.62193E-04 Markov E=    -67.12120404     t=      223.2
 GROUPROTATION> Rotating group COO by    -117.9147423618480     
 GROUPROTATION> Rotating group CH2CH31 by    -94.83273424036587     
Qu       1609 E=      -65.3106663738 steps=  225 RMS= 0.45778E-04 Markov E=    -63.90359758     t=      223.3
 GROUPROTATION> Rotating group COO by     170.0403651465703     
 GROUPROTATION> Rotating group NH2 by    -69.97003454787915     
 GROUPROTATION> Rotating group AMIDE by    -29.47623842162146     
 GROUPROTATION> Rotating group CH2CH31 by    -145.1843178306706     
 GROUPROTATION> Rotating group CH2CH32 by     156.6216947959531     
 GROUPROTATION> Rotating group O2CH2CH3 by     20.22326308176360     
Qu       1610 E=      -64.9976996126 steps=  235 RMS= 0.30110E-04 Markov E=    -65.31066637     t=      223.4
 GROUPROTATION> Rotating group COO by     51.19539418780725     
 GROUPROTATION> Rotating group NH2 by     23.05994026233698     
 GROUPROTATION> Rotating group CH2CH31 by     42.57029813593161     
 GROUPROTATION> Rotating group O2CH2CH3 by     82.83187013621439     
Qu       1611 E=      -63.5034212821 steps=  253 RMS= 0.75097E-04 Markov E=    -64.99769961     t=      223.6
 GROUPROTATION> Rotating group COO by     25.92797894678059     
 GROUPROTATION> Rotating group NH2 by     65.85731712215929     
 GROUPROTATION> Rotating group CH2CH31 by     172.8235623164700     
Qu       1612 E=      -62.9239232032 steps=  210 RMS= 0.44067E-04 Markov E=    -64.99769961     t=      223.7
 GROUPROTATION> Rotating group NH2 by    -72.34449126951726     
Qu       1613 E=      -63.8848403983 steps=  205 RMS= 0.75658E-04 Markov E=    -64.99769961     t=      223.8
 GROUPROTATION> Rotating group COO by    -6.087782632071779     
 GROUPROTATION> Rotating group NH2 by     63.99938036767679     
Qu       1614 E=      -65.0932318843 steps=  214 RMS= 0.56505E-04 Markov E=    -64.99769961     t=      223.9
 GROUPROTATION> Rotating group COO by     48.18159699590037     
 GROUPROTATION> Rotating group NH2 by    -143.4051770173631     
 GROUPROTATION> Rotating group AMIDE by     73.85295271784665     
 GROUPROTATION> Rotating group 2CH2CH3 by    -80.76033306392027     
 GROUPROTATION> Rotating group O2CH2CH3 by     44.98981607610111     
Qu       1615 E=      -64.9976996115 steps=  313 RMS= 0.64598E-04 Markov E=    -65.09323188     t=      224.1
 GROUPROTATION> Rotating group COO by     84.38754648623282     
 GROUPROTATION> Rotating group NH2 by    -93.49375923155277     
 GROUPROTATION> Rotating group AMIDE by    -168.6974466746052     
 GROUPROTATION> Rotating group CH2CH31 by    -62.89781397255414     
 GROUPROTATION> Rotating group CH2CH32 by     160.4766754049084     
Qu       1616 E=      -63.8951909926 steps=  243 RMS= 0.41864E-04 Markov E=    -64.99769961     t=      224.2
 GROUPROTATION> Rotating group COO by    -111.2320384046978     
 GROUPROTATION> Rotating group NH2 by    -96.80523926675758     
 GROUPROTATION> Rotating group AMIDE by    -10.27320097224536     
 GROUPROTATION> Rotating group CH2CH32 by     11.95231271925437     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.14394480292234     
Qu       1617 E=      -64.5452267855 steps=  247 RMS= 0.99515E-04 Markov E=    -63.89519099     t=      224.4
 GROUPROTATION> Rotating group COO by    -60.90840893661995     
 GROUPROTATION> Rotating group NH2 by    -128.8096350371149     
 GROUPROTATION> Rotating group CH2CH31 by     87.92737469387906     
 GROUPROTATION> Rotating group CH2CH32 by     131.0529084504768     
Qu       1618 E=      -67.5682013903 steps=  249 RMS= 0.64805E-04 Markov E=    -64.54522679     t=      224.5
 GROUPROTATION> Rotating group 2CH2CH3 by     78.31856168110923     
 GROUPROTATION> Rotating group O2CH2CH3 by     12.57461866149479     
Qu       1619 E=      -65.8033264330 steps=  289 RMS= 0.58652E-04 Markov E=    -67.56820139     t=      224.7
 GROUPROTATION> Rotating group NH2 by    -123.4276858966617     
 GROUPROTATION> Rotating group CH2CH31 by    -67.97764990767641     
 GROUPROTATION> Rotating group O2CH2CH3 by     13.17503971522025     
Qu       1620 E=      -67.1538358041 steps=  234 RMS= 0.55394E-04 Markov E=    -67.56820139     t=      224.8
 GROUPROTATION> Rotating group NH2 by    -51.47180260996683     
 GROUPROTATION> Rotating group 2CH2CH3 by     84.02041221810475     
Qu       1621 E=      -64.6814482772 steps=  275 RMS= 0.39587E-04 Markov E=    -67.15383580     t=      225.0
 GROUPROTATION> Rotating group CH2CH31 by    -102.0038050002105     
 GROUPROTATION> Rotating group O2CH2CH3 by     141.5987734896285     
Qu       1622 E=      -60.3914330499 steps=  256 RMS= 0.74278E-04 Markov E=    -64.68144828     t=      225.1
 GROUPROTATION> Rotating group COO by     124.0462509720282     
 GROUPROTATION> Rotating group AMIDE by    -98.78154046520393     
 GROUPROTATION> Rotating group 2CH2CH3 by     140.2545649754046     
Qu       1623 E=      -59.9170494135 steps=  246 RMS= 0.69582E-04 Markov E=    -64.68144828     t=      225.3
 GROUPROTATION> Rotating group COO by    -98.21823266544384     
 GROUPROTATION> Rotating group NH2 by    -156.2379875111888     
 GROUPROTATION> Rotating group AMIDE by     126.7929779402061     
 GROUPROTATION> Rotating group CH2CH31 by    -88.59593735555660     
 GROUPROTATION> Rotating group CH2CH32 by     107.8587678490884     
Qu       1624 E=      -64.5721515756 steps=  274 RMS= 0.24886E-04 Markov E=    -64.68144828     t=      225.4
 GROUPROTATION> Rotating group NH2 by     31.88668078356966     
 GROUPROTATION> Rotating group CH2CH32 by     134.0778299028049     
 GROUPROTATION> Rotating group 2CH2CH3 by    -142.1263719264613     
Qu       1625 E=      -63.3626546527 steps=  253 RMS= 0.85515E-04 Markov E=    -64.57215158     t=      225.6
 GROUPROTATION> Rotating group NH2 by    -179.2977217684692     
 GROUPROTATION> Rotating group CH2CH32 by    -103.9185471076827     
 GROUPROTATION> Rotating group 2CH2CH3 by    -137.0686077966862     
Qu       1626 E=      -59.0385404466 steps=  245 RMS= 0.87281E-04 Markov E=    -63.36265465     t=      225.7
 GROUPROTATION> Rotating group COO by     171.6529865920191     
 GROUPROTATION> Rotating group CH2CH31 by    -159.6806674231857     
 GROUPROTATION> Rotating group 2CH2CH3 by     178.7925367297227     
Qu       1627 E=      -61.5866565539 steps=  274 RMS= 0.74292E-04 Markov E=    -63.36265465     t=      225.8
 GROUPROTATION> Rotating group COO by     16.78530869587012     
 GROUPROTATION> Rotating group CH2CH31 by    -79.15347568571194     
 GROUPROTATION> Rotating group O2CH2CH3 by     126.6452771188460     
Qu       1628 E=      -63.8008436058 steps=  268 RMS= 0.63335E-04 Markov E=    -63.36265465     t=      226.0
 GROUPROTATION> Rotating group COO by    -119.2723591148640     
 GROUPROTATION> Rotating group NH2 by    -113.3917218029021     
 GROUPROTATION> Rotating group CH2CH32 by    -99.33829122980814     
Qu       1629 E=      -61.7894940101 steps=  237 RMS= 0.50326E-04 Markov E=    -63.80084361     t=      226.1
 GROUPROTATION> Rotating group COO by     86.49915964583688     
 GROUPROTATION> Rotating group CH2CH31 by     174.7724931633882     
Qu       1630 E=      -63.5034207365 steps=  243 RMS= 0.27602E-04 Markov E=    -61.78949401     t=      226.3
 GROUPROTATION> Rotating group AMIDE by     99.79022965134833     
 GROUPROTATION> Rotating group CH2CH31 by    -66.15480187745609     
Qu       1631 E=      -66.8360685987 steps=  248 RMS= 0.86143E-04 Markov E=    -63.50342074     t=      226.4
 GROUPROTATION> Rotating group COO by    -80.18170783793605     
 GROUPROTATION> Rotating group CH2CH31 by     134.7089711614767     
 GROUPROTATION> Rotating group 2CH2CH3 by    -111.8880664622621     
Qu       1632 E=      -67.2887568075 steps=  262 RMS= 0.79765E-04 Markov E=    -66.83606860     t=      226.5
 GROUPROTATION> Rotating group AMIDE by     127.1589755710144     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.0156229404103     
Qu       1633 E=      -60.8813751433 steps=  251 RMS= 0.63923E-04 Markov E=    -67.28875681     t=      226.7
 GROUPROTATION> Rotating group COO by     100.3409091664518     
 GROUPROTATION> Rotating group NH2 by    -15.06731436028501     
 GROUPROTATION> Rotating group AMIDE by    -43.89470063528510     
 GROUPROTATION> Rotating group CH2CH32 by     162.2080759464949     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.19137477796501     
Qu       1634 E=      -65.2359963165 steps=  357 RMS= 0.73769E-04 Markov E=    -67.28875681     t=      226.9
 GROUPROTATION> Rotating group NH2 by     136.0635260964002     
 GROUPROTATION> Rotating group CH2CH31 by    -137.3218765876713     
Qu       1635 E=      -66.3446719139 steps=  238 RMS= 0.75105E-04 Markov E=    -65.23599632     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=      -65.2723527526 steps=  241 RMS= 0.58737E-04 Markov E=    -66.34467191     t=      227.2
 GROUPROTATION> Rotating group NH2 by    -38.98225210330166     
 GROUPROTATION> Rotating group CH2CH32 by    -163.6323924872106     
 GROUPROTATION> Rotating group 2CH2CH3 by     91.13035193186394     
Qu       1637 E=      -66.2258631002 steps=  258 RMS= 0.38635E-04 Markov E=    -66.34467191     t=      227.3
 GROUPROTATION> Rotating group COO by     145.6128162464678     
 GROUPROTATION> Rotating group CH2CH32 by    -113.9358143465469     
 GROUPROTATION> Rotating group O2CH2CH3 by    -19.90028094793715     
Qu       1638 E=      -65.6639971211 steps=  234 RMS= 0.60256E-04 Markov E=    -66.22586310     t=      227.4
 GROUPROTATION> Rotating group NH2 by    -112.8757575163282     
 GROUPROTATION> Rotating group CH2CH31 by    -128.9666940600726     
 GROUPROTATION> Rotating group 2CH2CH3 by    -27.25733682409057     
Qu       1639 E=      -65.8033264335 steps=  221 RMS= 0.43329E-04 Markov E=    -65.66399712     t=      227.6
 GROUPROTATION> Rotating group NH2 by     24.32916355170281     
Qu       1640 E=      -65.8033261959 steps=  215 RMS= 0.48673E-04 Markov E=    -65.80332643     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=      -64.8838409439 steps=  316 RMS= 0.71669E-04 Markov E=    -65.80332620     t=      227.9
 GROUPROTATION> Rotating group COO by     26.25757344834984     
 GROUPROTATION> Rotating group O2CH2CH3 by    -33.55239528058441     
Qu       1642 E=      -64.8838409442 steps=  254 RMS= 0.55082E-04 Markov E=    -64.88384094     t=      228.0
 GROUPROTATION> Rotating group COO by    -100.0483335311270     
Qu       1643 E=      -64.8838402976 steps=  226 RMS= 0.78535E-04 Markov E=    -64.88384094     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=      -65.6762864777 steps=  320 RMS= 0.83400E-04 Markov E=    -64.88384030     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=      -65.6762864780 steps=  273 RMS= 0.67239E-04 Markov E=    -65.67628648     t=      228.5
 GROUPROTATION> Rotating group NH2 by    -71.31969579251145     
 GROUPROTATION> Rotating group AMIDE by     121.3925771885778     
Qu       1646 E=      -64.5087490434 steps=  241 RMS= 0.88865E-04 Markov E=    -65.67628648     t=      228.6
 GROUPROTATION> Rotating group COO by     107.8320559752325     
 GROUPROTATION> Rotating group NH2 by    -23.52320802921846     
 GROUPROTATION> Rotating group 2CH2CH3 by     143.4678433731993     
Qu       1647 E=      -60.1513137157 steps=  283 RMS= 0.75432E-04 Markov E=    -64.50874904     t=      228.8
 GROUPROTATION> Rotating group COO by     72.74803677608358     
 GROUPROTATION> Rotating group NH2 by     42.59575382823959     
 GROUPROTATION> Rotating group AMIDE by    -162.4827552469923     
Qu       1648 E=      -62.0989728969 steps=  228 RMS= 0.54427E-04 Markov E=    -60.15131372     t=      228.9
 GROUPROTATION> Rotating group COO by     143.3155977700071     
 GROUPROTATION> Rotating group AMIDE by     75.41686107299712     
Qu       1649 E=      -62.0989722113 steps=  252 RMS= 0.73317E-04 Markov E=    -62.09897290     t=      229.0
 GROUPROTATION> Rotating group CH2CH32 by    -131.8442497227816     
 GROUPROTATION> Rotating group 2CH2CH3 by     118.4398352545168     
 GROUPROTATION> Rotating group O2CH2CH3 by    -160.1292688017307     
Qu       1650 E=      -62.5913354692 steps=  234 RMS= 0.61821E-04 Markov E=    -62.09897221     t=      229.2
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 NH2 by    -125.7503038710570     
 GROUPROTATION> Rotating group AMIDE by    -111.8689927814950     
 GROUPROTATION> Rotating group 2CH2CH3 by    -29.49137957789527     
Qu       1651 E=      -58.7971568890 steps=  228 RMS= 0.98829E-04 Markov E=    -62.59133547     t=      229.3
 GROUPROTATION> Rotating group COO by    -14.65081199029969     
 GROUPROTATION> Rotating group CH2CH31 by    -12.09477981316869     
 GROUPROTATION> Rotating group CH2CH32 by     43.82818963142224     
 GROUPROTATION> Rotating group 2CH2CH3 by     107.7550555546654     
Qu       1652 E=      -62.7791868199 steps=  275 RMS= 0.82323E-04 Markov E=    -62.59133547     t=      229.5
 GROUPROTATION> Rotating group COO by     65.79158070603701     
 GROUPROTATION> Rotating group AMIDE by     48.61216368185867     
 GROUPROTATION> Rotating group CH2CH31 by    -16.59212287388177     
Qu       1653 E=      -62.7791868216 steps=  252 RMS= 0.51249E-04 Markov E=    -62.77918682     t=      229.6
 GROUPROTATION> Rotating group COO by    -150.0287254945967     
 GROUPROTATION> Rotating group CH2CH31 by    -3.951900856679718     
 GROUPROTATION> Rotating group CH2CH32 by     13.42376415833937     
 GROUPROTATION> Rotating group 2CH2CH3 by    -136.2702304736307     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.6505982366090     
Qu       1654 E=      -59.3863414538 steps=  287 RMS= 0.84747E-04 Markov E=    -62.77918682     t=      229.8
 GROUPROTATION> Rotating group COO by     89.71232660743489     
 GROUPROTATION> Rotating group NH2 by     109.6687087218264     
 GROUPROTATION> Rotating group AMIDE by    -156.9894720103242     
 GROUPROTATION> Rotating group CH2CH31 by    -171.4144569884171     
Qu       1655 E=      -60.9069441116 steps=  228 RMS= 0.69717E-04 Markov E=    -62.77918682     t=      229.9
 GROUPROTATION> Rotating group COO by     122.4356077878108     
 GROUPROTATION> Rotating group NH2 by    -77.34700686619603     
 GROUPROTATION> Rotating group CH2CH32 by    -46.09300146443294     
 GROUPROTATION> Rotating group 2CH2CH3 by     48.29104322786818     
Qu       1656 E=      -63.7262621553 steps=  237 RMS= 0.96435E-04 Markov E=    -62.77918682     t=      230.0
 GROUPROTATION> Rotating group COO by    -43.41512596081075     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.93068918686361     
 GROUPROTATION> Rotating group O2CH2CH3 by     95.36303619884025     
Qu       1657 E=      -64.8838409440 steps=  276 RMS= 0.84852E-04 Markov E=    -63.72626216     t=      230.2
 GROUPROTATION> Rotating group NH2 by    -87.68012709567158     
 GROUPROTATION> Rotating group AMIDE by     85.50464478297042     
 GROUPROTATION> Rotating group CH2CH32 by    -16.37230384543232     
Qu       1658 E=      -63.6769184420 steps=  228 RMS= 0.87712E-04 Markov E=    -64.88384094     t=      230.3
 GROUPROTATION> Rotating group COO by     148.2742962084470     
 GROUPROTATION> Rotating group NH2 by     174.6026916611640     
Qu       1659 E=      -64.3637524103 steps=  229 RMS= 0.75167E-04 Markov E=    -64.88384094     t=      230.4
 GROUPROTATION> Rotating group AMIDE by     160.3294822511246     
 GROUPROTATION> Rotating group CH2CH32 by     20.26576211957072     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.7103876153734     
Qu       1660 E=      -60.5224201266 steps=  214 RMS= 0.49419E-04 Markov E=    -64.36375241     t=      230.5
 GROUPROTATION> Rotating group COO by    -55.03974547304455     
 GROUPROTATION> Rotating group NH2 by    -75.49988965439212     
 GROUPROTATION> Rotating group CH2CH31 by     22.46349508424987     
Qu       1661 E=      -64.8838405908 steps=  247 RMS= 0.35892E-04 Markov E=    -64.36375241     t=      230.7
 GROUPROTATION> Rotating group COO by    -149.9671923835284     
 GROUPROTATION> Rotating group NH2 by     167.2013281435018     
Qu       1662 E=      -64.3637532974 steps=  235 RMS= 0.25293E-04 Markov E=    -64.88384059     t=      230.8
 GROUPROTATION> Rotating group COO by     155.4742422936790     
 GROUPROTATION> Rotating group NH2 by    -119.3466036864409     
Qu       1663 E=      -64.8838405910 steps=  247 RMS= 0.17303E-04 Markov E=    -64.36375330     t=      230.9
 GROUPROTATION> Rotating group NH2 by    -117.7721874321487     
 GROUPROTATION> Rotating group CH2CH32 by    -25.22190865413050     
Qu       1664 E=      -66.3329553560 steps=  244 RMS= 0.50880E-04 Markov E=    -64.88384059     t=      231.1
Qu       1665 E=      -66.3329553560 steps=    0 RMS= 0.50880E-04 Markov E=    -66.33295536     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=      -65.1370375805 steps=  269 RMS= 0.61821E-04 Markov E=    -66.33295536     t=      231.2
 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=      -66.3329553561 steps=  347 RMS= 0.56220E-04 Markov E=    -66.33295536     t=      231.4
 GROUPROTATION> Rotating group AMIDE by    -84.15575841840000     
 GROUPROTATION> Rotating group CH2CH32 by    -166.1051127711101     
 GROUPROTATION> Rotating group O2CH2CH3 by     59.35740316464320     
Qu       1668 E=      -63.4099475395 steps=  260 RMS= 0.69317E-04 Markov E=    -66.33295536     t=      231.6
 GROUPROTATION> Rotating group COO by    -45.48100627515123     
Qu       1669 E=      -66.3329551484 steps=  197 RMS= 0.54667E-04 Markov E=    -66.33295536     t=      231.7
 GROUPROTATION> Rotating group COO by     5.201885010823366     
 GROUPROTATION> Rotating group NH2 by    -19.52485843035617     
 GROUPROTATION> Rotating group CH2CH31 by     89.48699299601680     
Qu       1670 E=      -66.4570579552 steps=  270 RMS= 0.74111E-04 Markov E=    -66.33295515     t=      231.8
 GROUPROTATION> Rotating group COO by    -7.358989227649717     
 GROUPROTATION> Rotating group NH2 by     100.2848821360938     
 GROUPROTATION> Rotating group CH2CH31 by    -174.2740167066254     
 GROUPROTATION> Rotating group CH2CH32 by    -50.24299326315757     
 GROUPROTATION> Rotating group O2CH2CH3 by     86.05828376837182     
Qu       1671 E=      -65.8365428119 steps=  258 RMS= 0.82097E-04 Markov E=    -66.45705796     t=      232.0
 GROUPROTATION> Rotating group NH2 by     16.61243000989325     
 GROUPROTATION> Rotating group CH2CH32 by    -93.03566716932080     
Qu       1672 E=      -65.6762864672 steps=  209 RMS= 0.46078E-04 Markov E=    -66.45705796     t=      232.1
 GROUPROTATION> Rotating group COO by    -25.54216391991902     
 GROUPROTATION> Rotating group NH2 by     37.30676734777163     
 GROUPROTATION> Rotating group CH2CH32 by     167.4206797530140     
 GROUPROTATION> Rotating group 2CH2CH3 by    -91.22084207785096     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.75490161922906     
Qu       1673 E=      -62.0822204349 steps=  240 RMS= 0.79857E-04 Markov E=    -66.45705796     t=      232.2
 GROUPROTATION> Rotating group NH2 by     48.81105779766592     
 GROUPROTATION> Rotating group AMIDE by     151.0933543623305     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.08260320025800     
Qu       1674 E=      -64.0081646934 steps=  220 RMS= 0.66379E-04 Markov E=    -66.45705796     t=      232.4
 GROUPROTATION> Rotating group COO by     69.64278823591090     
 GROUPROTATION> Rotating group CH2CH31 by     75.27996769642918     
Qu       1675 E=      -64.9480474561 steps=  236 RMS= 0.75789E-04 Markov E=    -64.00816469     t=      232.5
 GROUPROTATION> Rotating group COO by     159.4053898545389     
Qu       1676 E=      -64.9480478503 steps=  187 RMS= 0.45968E-04 Markov E=    -64.94804746     t=      232.6
 GROUPROTATION> Rotating group NH2 by    -177.5897469325415     
 GROUPROTATION> Rotating group CH2CH31 by    -53.46138479129822     
 GROUPROTATION> Rotating group CH2CH32 by     157.8895014255237     
 GROUPROTATION> Rotating group O2CH2CH3 by     95.45227356390151     
Qu       1677 E=      -63.5034212831 steps=  279 RMS= 0.46524E-04 Markov E=    -64.94804785     t=      232.8
 GROUPROTATION> Rotating group COO by     169.4638493393394     
 GROUPROTATION> Rotating group NH2 by     26.20230241554875     
 GROUPROTATION> Rotating group 2CH2CH3 by    -110.3640853659977     
Qu       1678 E=      -64.9976991176 steps=  249 RMS= 0.93891E-04 Markov E=    -63.50342128     t=      232.9
 GROUPROTATION> Rotating group COO by    -170.2899861310376     
 GROUPROTATION> Rotating group AMIDE by     9.354136013329688     
 GROUPROTATION> Rotating group CH2CH31 by     56.12102791906357     
 GROUPROTATION> Rotating group 2CH2CH3 by     58.05423640566156     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.72696032485335     
Qu       1679 E=      -60.6688962745 steps=  269 RMS= 0.55552E-04 Markov E=    -64.99769912     t=      233.0
 GROUPROTATION> Rotating group COO by     119.1009571396133     
 GROUPROTATION> Rotating group NH2 by     12.12446249111414     
 GROUPROTATION> Rotating group CH2CH31 by    -62.99663756616989     
Qu       1680 E=      -64.0952948407 steps=  241 RMS= 0.47644E-04 Markov E=    -64.99769912     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=      -62.1784420220 steps=  221 RMS= 0.86324E-04 Markov E=    -64.09529484     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=      -62.2704268061 steps=  257 RMS= 0.59597E-04 Markov E=    -62.17844202     t=      233.4
 GROUPROTATION> Rotating group NH2 by    -57.01192096776176     
 GROUPROTATION> Rotating group AMIDE by    -107.0849825685056     
Qu       1683 E=      -65.1102145947 steps=  286 RMS= 0.92236E-04 Markov E=    -62.27042681     t=      233.6
 GROUPROTATION> Rotating group COO by    -89.62651601204972     
 GROUPROTATION> Rotating group CH2CH31 by     172.8568653214594     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.1432443895709     
Qu       1684 E=      -59.2456449500 steps=  249 RMS= 0.34160E-04 Markov E=    -65.11021459     t=      233.8
 GROUPROTATION> Rotating group COO by     83.38023482183210     
 GROUPROTATION> Rotating group NH2 by    -49.65125935355217     
 GROUPROTATION> Rotating group CH2CH31 by    -82.89278035331441     
 GROUPROTATION> Rotating group CH2CH32 by     173.5326010167028     
Qu       1685 E=      -66.2238705508 steps=  226 RMS= 0.88208E-04 Markov E=    -65.11021459     t=      233.9
 GROUPROTATION> Rotating group NH2 by     3.055719232300507     
 GROUPROTATION> Rotating group CH2CH31 by    -4.082965599780537     
 GROUPROTATION> Rotating group CH2CH32 by     118.2673526554379     
Qu       1686 E=      -61.8791006065 steps=  216 RMS= 0.87636E-04 Markov E=    -66.22387055     t=      234.0
 GROUPROTATION> Rotating group COO by    -145.5294447748824     
 GROUPROTATION> Rotating group NH2 by    -97.44302604900383     
 GROUPROTATION> Rotating group AMIDE by    -124.3240045264856     
 GROUPROTATION> Rotating group CH2CH31 by     42.01802899538294     
Qu       1687 E=      -61.8478007356 steps=  215 RMS= 0.55233E-04 Markov E=    -66.22387055     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=      -64.6259361422 steps=  273 RMS= 0.68491E-04 Markov E=    -66.22387055     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=      -62.1172544582 steps=  266 RMS= 0.58971E-04 Markov E=    -66.22387055     t=      234.4
 GROUPROTATION> Rotating group NH2 by    -45.93733113277143     
 GROUPROTATION> Rotating group CH2CH32 by    -133.7363804124990     
Qu       1690 E=      -65.2133353264 steps=  217 RMS= 0.42493E-04 Markov E=    -66.22387055     t=      234.5
 GROUPROTATION> Rotating group CH2CH31 by     142.4391632649890     
 GROUPROTATION> Rotating group 2CH2CH3 by     77.43725668115900     
Qu       1691 E=      -63.8645617889 steps=  218 RMS= 0.85953E-04 Markov E=    -65.21333533     t=      234.7
 GROUPROTATION> Rotating group COO by    -13.84195047361816     
 GROUPROTATION> Rotating group NH2 by    -112.1820990619606     
 GROUPROTATION> Rotating group CH2CH31 by    -58.27003592691661     
Qu       1692 E=      -62.1873120173 steps=  211 RMS= 0.47229E-04 Markov E=    -65.21333533     t=      234.8
 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=      -64.2604127128 steps=  219 RMS= 0.81321E-04 Markov E=    -65.21333533     t=      234.9
 GROUPROTATION> Rotating group NH2 by    -166.3610942744827     
 GROUPROTATION> Rotating group CH2CH31 by     118.1681109721403     
 GROUPROTATION> Rotating group CH2CH32 by     151.2125755040486     
Qu       1694 E=      -62.2602192871 steps=  199 RMS= 0.90022E-04 Markov E=    -65.21333533     t=      235.0
 GROUPROTATION> Rotating group AMIDE by    -122.0211758446179     
 GROUPROTATION> Rotating group CH2CH31 by     38.86348549736040     
 GROUPROTATION> Rotating group O2CH2CH3 by     80.71923063360089     
Qu       1695 E=      -64.0952948410 steps=  231 RMS= 0.62979E-04 Markov E=    -65.21333533     t=      235.1
 GROUPROTATION> Rotating group NH2 by    -150.4177058694233     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.88847315157885     
Qu       1696 E=      -63.4042065941 steps=  256 RMS= 0.86229E-04 Markov E=    -64.09529484     t=      235.3
 GROUPROTATION> Rotating group COO by     101.3002443615888     
 GROUPROTATION> Rotating group AMIDE by     55.35493299266302     
 GROUPROTATION> Rotating group CH2CH31 by     32.72455925880214     
Qu       1697 E=      -63.4042059486 steps=  240 RMS= 0.32519E-04 Markov E=    -63.40420659     t=      235.4
 GROUPROTATION> Rotating group COO by     73.72658516138452     
 GROUPROTATION> Rotating group NH2 by     88.25548695710184     
 GROUPROTATION> Rotating group AMIDE by    -117.0614049571778     
 GROUPROTATION> Rotating group CH2CH32 by    -86.26824771075380     
Qu       1698 E=      -66.4827164790 steps=  238 RMS= 0.97068E-04 Markov E=    -63.40420595     t=      235.5
 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=      -67.3979665073 steps=  244 RMS= 0.91513E-04 Markov E=    -66.48271648     t=      235.7
 GROUPROTATION> Rotating group CH2CH31 by     156.7954814871634     
 GROUPROTATION> Rotating group 2CH2CH3 by    -120.0257762052475     
Qu       1700 E=      -65.2359959469 steps=  241 RMS= 0.35926E-04 Markov E=    -67.39796651     t=      235.8
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 AMIDE by    -57.84868159228294     
 GROUPROTATION> Rotating group CH2CH32 by    -125.5966747878076     
 GROUPROTATION> Rotating group 2CH2CH3 by     91.33161214596495     
 GROUPROTATION> Rotating group O2CH2CH3 by     170.4455681687494     
Qu       1701 E=      -61.5125742863 steps=  214 RMS= 0.67438E-04 Markov E=    -67.39796651     t=      236.0
 GROUPROTATION> Rotating group NH2 by    -176.0839934189941     
 GROUPROTATION> Rotating group AMIDE by     166.8763788176145     
Qu       1702 E=      -63.8704537427 steps=  227 RMS= 0.43314E-04 Markov E=    -67.39796651     t=      236.1
 GROUPROTATION> Rotating group COO by    -28.82928115465895     
 GROUPROTATION> Rotating group NH2 by     86.28831021246978     
 GROUPROTATION> Rotating group AMIDE by     177.5530460066636     
 GROUPROTATION> Rotating group CH2CH31 by    -97.98685593226270     
Qu       1703 E=      -63.8008431741 steps=  231 RMS= 0.60744E-04 Markov E=    -67.39796651     t=      236.2
 GROUPROTATION> Rotating group COO by     116.4061331806484     
 GROUPROTATION> Rotating group AMIDE by     23.01128714154565     
 GROUPROTATION> Rotating group 2CH2CH3 by    -45.54979522898343     
 GROUPROTATION> Rotating group O2CH2CH3 by    -50.04197311114400     
Qu       1704 E=      -66.7792603994 steps=  241 RMS= 0.24615E-04 Markov E=    -67.39796651     t=      236.4
 GROUPROTATION> Rotating group AMIDE by     43.88123419109126     
 GROUPROTATION> Rotating group CH2CH31 by    -80.82617063264155     
 GROUPROTATION> Rotating group CH2CH32 by     94.37499848885720     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.09896563232020     
Qu       1705 E=      -65.8033264322 steps=  326 RMS= 0.81405E-04 Markov E=    -67.39796651     t=      236.6
 GROUPROTATION> Rotating group NH2 by     5.689123783594194     
 GROUPROTATION> Rotating group AMIDE by    -118.2556205654857     
 GROUPROTATION> Rotating group CH2CH32 by     3.534786581594869     
 GROUPROTATION> Rotating group O2CH2CH3 by    -96.61316041821927     
Qu       1706 E=      -65.2139286798 steps=  256 RMS= 0.67616E-04 Markov E=    -65.80332643     t=      236.7
 GROUPROTATION> Rotating group NH2 by    -81.55835212597191     
 GROUPROTATION> Rotating group CH2CH31 by     136.4900211998623     
 GROUPROTATION> Rotating group CH2CH32 by    -175.1611157974731     
 GROUPROTATION> Rotating group 2CH2CH3 by     91.49304839382538     
Qu       1707 E=      -63.4042059473 steps=  292 RMS= 0.88243E-04 Markov E=    -65.21392868     t=      236.9
 GROUPROTATION> Rotating group NH2 by     7.862931869137801     
 GROUPROTATION> Rotating group AMIDE by     9.897959549328483     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.6518307285375     
Qu       1708 E=      -63.4897247367 steps=  257 RMS= 0.86587E-04 Markov E=    -65.21392868     t=      237.0
 GROUPROTATION> Rotating group NH2 by     108.7869981544635     
 GROUPROTATION> Rotating group AMIDE by    -117.6635498410392     
 GROUPROTATION> Rotating group O2CH2CH3 by     140.2100996439245     
Qu       1709 E=      -61.8420051549 steps=  271 RMS= 0.72573E-04 Markov E=    -63.48972474     t=      237.2
 GROUPROTATION> Rotating group AMIDE by    -15.69566834052615     
 GROUPROTATION> Rotating group CH2CH32 by    -153.8778266615937     
 GROUPROTATION> Rotating group 2CH2CH3 by     8.886532211108724     
Qu       1710 E=      -62.4234112347 steps=  218 RMS= 0.49848E-04 Markov E=    -61.84200515     t=      237.3
 GROUPROTATION> Rotating group COO by     30.31780560933969     
 GROUPROTATION> Rotating group CH2CH32 by     12.78053451473874     
Qu       1711 E=      -62.4234111892 steps=  203 RMS= 0.63906E-04 Markov E=    -62.42341123     t=      237.4
 GROUPROTATION> Rotating group COO by     92.98146900563636     
 GROUPROTATION> Rotating group NH2 by    -30.68374510492621     
 GROUPROTATION> Rotating group AMIDE by     4.619189435904207     
Qu       1712 E=      -62.4234118847 steps=  228 RMS= 0.26024E-04 Markov E=    -62.42341119     t=      237.5
 GROUPROTATION> Rotating group COO by    -102.3945155795052     
 GROUPROTATION> Rotating group CH2CH32 by    -137.0434613857296     
 GROUPROTATION> Rotating group O2CH2CH3 by     110.3584525209652     
Qu       1713 E=      -62.6560657675 steps=  256 RMS= 0.56091E-04 Markov E=    -62.42341188     t=      237.7
 GROUPROTATION> Rotating group CH2CH32 by     18.42174370899508     
 GROUPROTATION> Rotating group 2CH2CH3 by     81.89986505874460     
Qu       1714 E=      -63.6023662923 steps=  316 RMS= 0.51435E-04 Markov E=    -62.65606577     t=      237.9
 GROUPROTATION> Rotating group COO by    -12.13650917008187     
 GROUPROTATION> Rotating group NH2 by     160.3253853079399     
 GROUPROTATION> Rotating group 2CH2CH3 by    -154.4196245665485     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.1511936715096     
Qu       1715 E=      -61.4754501870 steps=  256 RMS= 0.92486E-04 Markov E=    -63.60236629     t=      238.0
 GROUPROTATION> Rotating group AMIDE by    -135.0718785676915     
 GROUPROTATION> Rotating group CH2CH32 by    -151.0149813948665     
 GROUPROTATION> Rotating group O2CH2CH3 by     1.690117039127390     
Qu       1716 E=      -65.6846336707 steps=  252 RMS= 0.66133E-04 Markov E=    -63.60236629     t=      238.1
 GROUPROTATION> Rotating group AMIDE by     72.50589817685865     
Qu       1717 E=      -65.6846336467 steps=  246 RMS= 0.77836E-04 Markov E=    -65.68463367     t=      238.3
 GROUPROTATION> Rotating group CH2CH32 by    -5.452412621105429     
 GROUPROTATION> Rotating group 2CH2CH3 by     11.90340492164242     
Qu       1718 E=      -65.6846336699 steps=  226 RMS= 0.58381E-04 Markov E=    -65.68463365     t=      238.4
 GROUPROTATION> Rotating group COO by     139.4341242093461     
 GROUPROTATION> Rotating group NH2 by     40.35604806100189     
 GROUPROTATION> Rotating group AMIDE by    -168.3656316392806     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.0645816056258     
Qu       1719 E=      -60.8282181395 steps=  197 RMS= 0.59102E-04 Markov E=    -65.68463367     t=      238.5
 GROUPROTATION> Rotating group NH2 by    -100.6047521692342     
 GROUPROTATION> Rotating group CH2CH31 by    -125.0708247384974     
 GROUPROTATION> Rotating group CH2CH32 by     168.5163547900147     
Qu       1720 E=      -65.8365428106 steps=  238 RMS= 0.87671E-04 Markov E=    -65.68463367     t=      238.6
 GROUPROTATION> Rotating group COO by    -15.01438306054588     
 GROUPROTATION> Rotating group NH2 by    -161.1740474250339     
 GROUPROTATION> Rotating group CH2CH32 by    -151.7647166510822     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.12951338792928     
Qu       1721 E=      -62.5490127145 steps=  257 RMS= 0.64370E-04 Markov E=    -65.83654281     t=      238.8
 GROUPROTATION> Rotating group NH2 by     65.33377118183515     
 GROUPROTATION> Rotating group CH2CH31 by    -41.49881255860728     
 GROUPROTATION> Rotating group CH2CH32 by    -45.30456495320845     
 GROUPROTATION> Rotating group 2CH2CH3 by     142.7541158413000     
Qu       1722 E=      -63.1707410163 steps=  265 RMS= 0.70501E-04 Markov E=    -65.83654281     t=      238.9
 GROUPROTATION> Rotating group NH2 by     69.24533168616549     
 GROUPROTATION> Rotating group CH2CH31 by    -41.59697164602301     
 GROUPROTATION> Rotating group 2CH2CH3 by     1.648583735086513     
 GROUPROTATION> Rotating group O2CH2CH3 by     107.3943289108291     
Qu       1723 E=      -65.7929310326 steps=  244 RMS= 0.90690E-04 Markov E=    -65.83654281     t=      239.1
 GROUPROTATION> Rotating group COO by     164.9088447328975     
 GROUPROTATION> Rotating group CH2CH31 by    -136.4046399556852     
 GROUPROTATION> Rotating group CH2CH32 by     100.8267955847703     
 GROUPROTATION> Rotating group 2CH2CH3 by     73.80045327150580     
Qu       1724 E=      -65.2133353247 steps=  223 RMS= 0.80670E-04 Markov E=    -65.79293103     t=      239.2
Qu       1725 E=      -65.7929310326 steps=    0 RMS= 0.90690E-04 Markov E=    -65.79293103     t=      239.2
 GROUPROTATION> Rotating group COO by     132.1281550022073     
 GROUPROTATION> Rotating group CH2CH31 by     63.24535390743386     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.9283448028851     
Qu       1726 E=      -58.4322967673 steps=  222 RMS= 0.73470E-04 Markov E=    -65.79293103     t=      239.3
 GROUPROTATION> Rotating group COO by    -9.124238467499968     
 GROUPROTATION> Rotating group NH2 by    -178.8051285129119     
 GROUPROTATION> Rotating group AMIDE by    -77.21085013166896     
 GROUPROTATION> Rotating group CH2CH32 by    -92.36013839256680     
Qu       1727 E=      -58.7530194527 steps=  260 RMS= 0.52791E-04 Markov E=    -65.79293103     t=      239.5
 GROUPROTATION> Rotating group AMIDE by    -143.3703049885212     
 GROUPROTATION> Rotating group CH2CH31 by    -174.1153424560565     
Qu       1728 E=      -60.2333955489 steps=  210 RMS= 0.76569E-04 Markov E=    -65.79293103     t=      239.6
 GROUPROTATION> Rotating group NH2 by    -27.14647067174364     
 GROUPROTATION> Rotating group AMIDE by     139.0638257071909     
 GROUPROTATION> Rotating group O2CH2CH3 by     25.29167866065869     
Qu       1729 E=      -62.0722775949 steps=  244 RMS= 0.67607E-04 Markov E=    -65.79293103     t=      239.7
 GROUPROTATION> Rotating group NH2 by     40.53347078134742     
 GROUPROTATION> Rotating group AMIDE by    -105.5820688161612     
Qu       1730 E=      -62.0722776263 steps=  268 RMS= 0.50790E-04 Markov E=    -65.79293103     t=      239.9
 GROUPROTATION> Rotating group COO by     75.57390205117733     
 GROUPROTATION> Rotating group NH2 by    -119.1525467632623     
 GROUPROTATION> Rotating group AMIDE by    -7.381570656381343     
 GROUPROTATION> Rotating group O2CH2CH3 by     9.415468224313770     
Qu       1731 E=      -64.6758857476 steps=  225 RMS= 0.25331E-04 Markov E=    -65.79293103     t=      240.0
 GROUPROTATION> Rotating group COO by     67.19817849048769     
 GROUPROTATION> Rotating group NH2 by    -88.42463066200676     
 GROUPROTATION> Rotating group CH2CH31 by    -146.0305579316210     
 GROUPROTATION> Rotating group CH2CH32 by     150.8834033797726     
Qu       1732 E=      -62.5913354312 steps=  228 RMS= 0.91382E-04 Markov E=    -64.67588575     t=      240.1
 GROUPROTATION> Rotating group COO by     108.7054195008919     
 GROUPROTATION> Rotating group NH2 by    -148.2593120010543     
 GROUPROTATION> Rotating group O2CH2CH3 by    -47.30653787007696     
Qu       1733 E=      -65.2726343511 steps=  326 RMS= 0.47510E-04 Markov E=    -64.67588575     t=      240.3
 GROUPROTATION> Rotating group NH2 by     167.6520773319974     
 GROUPROTATION> Rotating group AMIDE by    -20.68325759764075     
 GROUPROTATION> Rotating group CH2CH31 by     99.66870151498644     
 GROUPROTATION> Rotating group CH2CH32 by     177.5070034046018     
 GROUPROTATION> Rotating group O2CH2CH3 by    -1.492034588583140     
Qu       1734 E=      -64.9982474985 steps=  257 RMS= 0.56112E-04 Markov E=    -65.27263435     t=      240.5
 GROUPROTATION> Rotating group AMIDE by     65.46195460534773     
Qu       1735 E=      -64.9982474986 steps=  257 RMS= 0.52519E-04 Markov E=    -64.99824750     t=      240.6
 GROUPROTATION> Rotating group COO by    -121.8607311656985     
 GROUPROTATION> Rotating group NH2 by    -58.03905459249113     
 GROUPROTATION> Rotating group 2CH2CH3 by    -37.90610690509914     
 GROUPROTATION> Rotating group O2CH2CH3 by     126.0211875137847     
Qu       1736 E=      -63.4205573534 steps=  295 RMS= 0.60764E-04 Markov E=    -64.99824750     t=      240.8
 GROUPROTATION> Rotating group COO by     41.33397874668709     
 GROUPROTATION> Rotating group NH2 by    -21.35622102301975     
 GROUPROTATION> Rotating group O2CH2CH3 by    -148.7736728395145     
Qu       1737 E=      -65.6952065522 steps=  240 RMS= 0.83109E-04 Markov E=    -63.42055735     t=      240.9
 GROUPROTATION> Rotating group COO by    -70.74503209084669     
 GROUPROTATION> Rotating group NH2 by    -153.1482749806233     
 GROUPROTATION> Rotating group CH2CH32 by     90.33688196445655     
Qu       1738 E=      -67.0188034711 steps=  246 RMS= 0.78961E-04 Markov E=    -65.69520655     t=      241.0
 GROUPROTATION> Rotating group COO by    -113.1755401509582     
 GROUPROTATION> Rotating group CH2CH31 by     7.084314336111586     
 GROUPROTATION> Rotating group CH2CH32 by    -17.85032020094687     
Qu       1739 E=      -67.0188036994 steps=  234 RMS= 0.62073E-04 Markov E=    -67.01880347     t=      241.2
 GROUPROTATION> Rotating group COO by     151.3362721282062     
 GROUPROTATION> Rotating group NH2 by     9.527462464248160     
Qu       1740 E=      -67.0188031547 steps=  200 RMS= 0.73587E-04 Markov E=    -67.01880370     t=      241.3
 GROUPROTATION> Rotating group AMIDE by    -131.9959218450987     
 GROUPROTATION> Rotating group CH2CH31 by     18.00619856989874     
 GROUPROTATION> Rotating group CH2CH32 by    -54.69264304058191     
 GROUPROTATION> Rotating group 2CH2CH3 by     169.6306221888864     
 GROUPROTATION> Rotating group O2CH2CH3 by     56.58504217659329     
Qu       1741 E=      -60.2416083573 steps=  267 RMS= 0.97751E-04 Markov E=    -67.01880315     t=      241.4
 GROUPROTATION> Rotating group COO by    -168.2359086747717     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.2031757576138     
Qu       1742 E=      -64.1190719231 steps=  233 RMS= 0.81224E-04 Markov E=    -67.01880315     t=      241.6
 GROUPROTATION> Rotating group COO by    -132.9483917407940     
 GROUPROTATION> Rotating group NH2 by    -64.61599280956656     
 GROUPROTATION> Rotating group CH2CH32 by    -123.9094110988862     
Qu       1743 E=      -66.9138846770 steps=  239 RMS= 0.79104E-04 Markov E=    -67.01880315     t=      241.7
 GROUPROTATION> Rotating group NH2 by    -38.78753196800613     
 GROUPROTATION> Rotating group AMIDE by    -63.98920483619494     
 GROUPROTATION> Rotating group CH2CH31 by    -80.65092839121442     
 GROUPROTATION> Rotating group CH2CH32 by    -21.84781550439877     
 GROUPROTATION> Rotating group 2CH2CH3 by    -94.94738297085368     
Qu       1744 E=      -65.2359963168 steps=  317 RMS= 0.68177E-04 Markov E=    -66.91388468     t=      241.9
 GROUPROTATION> Rotating group COO by     51.79875551284845     
 GROUPROTATION> Rotating group CH2CH31 by     123.5903758199257     
 GROUPROTATION> Rotating group 2CH2CH3 by    -51.65448718175008     
Qu       1745 E=      -65.6872613044 steps=  233 RMS= 0.66272E-04 Markov E=    -66.91388468     t=      242.0
 GROUPROTATION> Rotating group COO by    -108.0538219095114     
 GROUPROTATION> Rotating group CH2CH32 by    -23.62817499907926     
 GROUPROTATION> Rotating group 2CH2CH3 by     27.87438495112893     
Qu       1746 E=      -66.7792600311 steps=  250 RMS= 0.77014E-04 Markov E=    -65.68726130     t=      242.2
 GROUPROTATION> Rotating group NH2 by     69.72487110239688     
 GROUPROTATION> Rotating group AMIDE by    -129.8621260001626     
Qu       1747 E=      -64.5087491724 steps=  220 RMS= 0.25870E-04 Markov E=    -66.77926003     t=      242.3
 GROUPROTATION> Rotating group COO by    -27.83806188417854     
Qu       1748 E=      -64.5087490732 steps=  196 RMS= 0.84866E-04 Markov E=    -64.50874917     t=      242.4
 GROUPROTATION> Rotating group NH2 by    -139.7018244052158     
 GROUPROTATION> Rotating group AMIDE by     21.72467594428298     
 GROUPROTATION> Rotating group CH2CH32 by     130.0932952141678     
 GROUPROTATION> Rotating group 2CH2CH3 by    -175.3982794017572     
Qu       1749 E=      -62.6951425207 steps=  284 RMS= 0.60697E-04 Markov E=    -64.50874907     t=      242.5
 GROUPROTATION> Rotating group CH2CH32 by     85.31929958837706     
 GROUPROTATION> Rotating group 2CH2CH3 by    -73.26057342030893     
Qu       1750 E=      -63.9035971915 steps=  257 RMS= 0.52183E-04 Markov E=    -64.50874907     t=      242.7
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 NH2 by     173.7268945416641     
 GROUPROTATION> Rotating group CH2CH32 by    -34.33379572678037     
Qu       1751 E=      -62.6761930133 steps=  232 RMS= 0.59378E-04 Markov E=    -63.90359719     t=      242.8
 GROUPROTATION> Rotating group COO by    -104.9173323515095     
 GROUPROTATION> Rotating group NH2 by    -63.59583405924025     
 GROUPROTATION> Rotating group CH2CH32 by     17.87138371859930     
 GROUPROTATION> Rotating group O2CH2CH3 by     140.5231785161419     
Qu       1752 E=      -63.4897253256 steps=  289 RMS= 0.37017E-04 Markov E=    -63.90359719     t=      243.0
 GROUPROTATION> Rotating group AMIDE by     65.79384130011526     
 GROUPROTATION> Rotating group CH2CH31 by     162.9507965685360     
 GROUPROTATION> Rotating group CH2CH32 by    -120.6244938011112     
Qu       1753 E=      -61.5049081590 steps=  267 RMS= 0.76569E-04 Markov E=    -63.48972533     t=      243.1
 GROUPROTATION> Rotating group COO by     43.95181772957613     
 GROUPROTATION> Rotating group NH2 by    -130.1927204854667     
 GROUPROTATION> Rotating group CH2CH32 by    -164.1207022000845     
Qu       1754 E=      -62.6387013945 steps=  227 RMS= 0.50198E-04 Markov E=    -63.48972533     t=      243.3
 GROUPROTATION> Rotating group CH2CH32 by     17.55002589033015     
Qu       1755 E=      -63.4897253258 steps=  214 RMS= 0.12428E-04 Markov E=    -63.48972533     t=      243.4
 GROUPROTATION> Rotating group COO by    -34.73705572419844     
 GROUPROTATION> Rotating group NH2 by    -6.453726385223399     
 GROUPROTATION> Rotating group AMIDE by     152.6406135204337     
 GROUPROTATION> Rotating group O2CH2CH3 by    -3.219436829427256     
Qu       1756 E=      -65.8033268521 steps=  214 RMS= 0.51563E-04 Markov E=    -63.48972533     t=      243.5
 GROUPROTATION> Rotating group COO by    -84.07834963188114     
 GROUPROTATION> Rotating group CH2CH31 by    -47.03598099494030     
 GROUPROTATION> Rotating group CH2CH32 by   -0.6845229834380007     
Qu       1757 E=      -65.8033268884 steps=  234 RMS= 0.63384E-04 Markov E=    -65.80332685     t=      243.6
 GROUPROTATION> Rotating group COO by     65.61443522882574     
 GROUPROTATION> Rotating group AMIDE by    -17.59163286879582     
Qu       1758 E=      -65.8033268051 steps=  223 RMS= 0.90071E-04 Markov E=    -65.80332689     t=      243.8
 GROUPROTATION> Rotating group COO by     81.62778589928388     
 GROUPROTATION> Rotating group CH2CH31 by     119.2539586508294     
Qu       1759 E=      -66.4827169874 steps=  225 RMS= 0.87165E-04 Markov E=    -65.80332681     t=      243.9
 GROUPROTATION> Rotating group COO by    -53.46757874864092     
 GROUPROTATION> Rotating group NH2 by     97.84636019754831     
Qu       1760 E=      -65.6639974598 steps=  214 RMS= 0.56582E-04 Markov E=    -66.48271699     t=      244.0
 GROUPROTATION> Rotating group COO by    -164.4421804388305     
 GROUPROTATION> Rotating group NH2 by    -131.3124111859794     
 GROUPROTATION> Rotating group CH2CH31 by    -144.4229704752637     
Qu       1761 E=      -65.8033264311 steps=  235 RMS= 0.80238E-04 Markov E=    -65.66399746     t=      244.1
 GROUPROTATION> Rotating group AMIDE by    -113.2502550221032     
 GROUPROTATION> Rotating group CH2CH32 by    -106.7770724275727     
Qu       1762 E=      -63.6994895524 steps=  238 RMS= 0.72517E-04 Markov E=    -65.80332643     t=      244.3
 GROUPROTATION> Rotating group COO by     58.96532578577879     
 GROUPROTATION> Rotating group CH2CH32 by    -144.5380409269042     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.87078214378473     
Qu       1763 E=      -66.0394689718 steps=  227 RMS= 0.32222E-04 Markov E=    -65.80332643     t=      244.4
 GROUPROTATION> Rotating group AMIDE by    -163.6647502107865     
 GROUPROTATION> Rotating group CH2CH32 by     39.21822156060699     
Qu       1764 E=      -63.6994895525 steps=  235 RMS= 0.71487E-04 Markov E=    -66.03946897     t=      244.5
 GROUPROTATION> Rotating group COO by    -57.18890967940248     
 GROUPROTATION> Rotating group NH2 by     97.44100253206567     
 GROUPROTATION> Rotating group AMIDE by    -119.3521772844421     
 GROUPROTATION> Rotating group CH2CH31 by     49.06476777826038     
Qu       1765 E=      -65.6846336693 steps=  250 RMS= 0.98744E-04 Markov E=    -63.69948955     t=      244.7
 GROUPROTATION> Rotating group NH2 by     103.7596675870226     
 GROUPROTATION> Rotating group AMIDE by    -167.0228852764585     
Qu       1766 E=      -62.6387006811 steps=  206 RMS= 0.75287E-04 Markov E=    -65.68463367     t=      244.8
 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=      -65.2742609579 steps=  270 RMS= 0.79564E-04 Markov E=    -65.68463367     t=      244.9
 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=      -66.4827165119 steps=  278 RMS= 0.66415E-04 Markov E=    -65.27426096     t=      245.1
 GROUPROTATION> Rotating group COO by    -113.3174109505729     
 GROUPROTATION> Rotating group NH2 by    -136.3391075076277     
 GROUPROTATION> Rotating group O2CH2CH3 by    -59.80993591115063     
Qu       1769 E=      -66.4570583388 steps=  301 RMS= 0.46260E-04 Markov E=    -66.48271651     t=      245.2
 GROUPROTATION> Rotating group NH2 by    -160.9528396207650     
 GROUPROTATION> Rotating group CH2CH31 by     68.13360797534590     
 GROUPROTATION> Rotating group CH2CH32 by    -113.0802724848092     
Qu       1770 E=      -64.5452271442 steps=  231 RMS= 0.62428E-04 Markov E=    -66.45705834     t=      245.4
 GROUPROTATION> Rotating group NH2 by     88.82410822368279     
 GROUPROTATION> Rotating group AMIDE by    -120.9844430960504     
 GROUPROTATION> Rotating group CH2CH31 by    -89.88238248546172     
Qu       1771 E=      -65.2139290882 steps=  253 RMS= 0.26865E-04 Markov E=    -66.45705834     t=      245.5
 GROUPROTATION> Rotating group AMIDE by     109.3945275244266     
 GROUPROTATION> Rotating group CH2CH32 by    -102.7951222955552     
Qu       1772 E=      -63.2830793877 steps=  263 RMS= 0.89159E-04 Markov E=    -66.45705834     t=      245.7
 GROUPROTATION> Rotating group CH2CH32 by     66.01279077627154     
Qu       1773 E=      -65.3489762911 steps=  225 RMS= 0.43740E-04 Markov E=    -66.45705834     t=      245.8
 GROUPROTATION> Rotating group COO by     141.0350506095645     
 GROUPROTATION> Rotating group AMIDE by    -99.97594977359341     
 GROUPROTATION> Rotating group CH2CH31 by     69.48009564148636     
Qu       1774 E=      -67.1538358031 steps=  312 RMS= 0.77182E-04 Markov E=    -66.45705834     t=      246.0
 GROUPROTATION> Rotating group COO by    -66.24440600301546     
 GROUPROTATION> Rotating group CH2CH32 by    -83.38644890141244     
Qu       1775 E=      -64.0051121045 steps=  226 RMS= 0.33256E-04 Markov E=    -67.15383580     t=      246.1
 GROUPROTATION> Rotating group COO by    -120.2616066056495     
 GROUPROTATION> Rotating group NH2 by     32.30129935548898     
 GROUPROTATION> Rotating group CH2CH31 by     90.76096916575423     
 GROUPROTATION> Rotating group 2CH2CH3 by    -23.79115006680649     
Qu       1776 E=      -66.3329557415 steps=  245 RMS= 0.29196E-04 Markov E=    -67.15383580     t=      246.2
 GROUPROTATION> Rotating group COO by    -116.8010368933992     
 GROUPROTATION> Rotating group NH2 by    -33.97541574451381     
 GROUPROTATION> Rotating group 2CH2CH3 by    -53.24162753701838     
Qu       1777 E=      -66.3329553565 steps=  301 RMS= 0.60078E-04 Markov E=    -66.33295574     t=      246.4
 GROUPROTATION> Rotating group COO by    -53.16508758536825     
 GROUPROTATION> Rotating group NH2 by     20.20293961922472     
 GROUPROTATION> Rotating group CH2CH31 by     121.8118629846118     
 GROUPROTATION> Rotating group 2CH2CH3 by    -41.54089630865839     
Qu       1778 E=      -64.8967902596 steps=  258 RMS= 0.94376E-04 Markov E=    -66.33295536     t=      246.5
 GROUPROTATION> Rotating group CH2CH31 by     154.3118825044996     
 GROUPROTATION> Rotating group CH2CH32 by    -29.42581564232748     
 GROUPROTATION> Rotating group O2CH2CH3 by     70.15545343507209     
Qu       1779 E=      -67.1538357643 steps=  299 RMS= 0.71305E-04 Markov E=    -66.33295536     t=      246.7
 GROUPROTATION> Rotating group AMIDE by     6.687694770819839     
 GROUPROTATION> Rotating group 2CH2CH3 by     73.49693099650081     
Qu       1780 E=      -64.6814481954 steps=  270 RMS= 0.96308E-04 Markov E=    -67.15383576     t=      246.9
 GROUPROTATION> Rotating group COO by     132.9968822760183     
 GROUPROTATION> Rotating group NH2 by    -38.22543844516336     
 GROUPROTATION> Rotating group AMIDE by     126.4901841833101     
 GROUPROTATION> Rotating group CH2CH32 by    -83.97664617409697     
 GROUPROTATION> Rotating group O2CH2CH3 by    -29.85978461375254     
Qu       1781 E=      -60.4342376767 steps=  296 RMS= 0.85888E-04 Markov E=    -64.68144820     t=      247.0
 GROUPROTATION> Rotating group COO by    -121.8849277780359     
 GROUPROTATION> Rotating group AMIDE by     81.22015661443618     
 GROUPROTATION> Rotating group CH2CH31 by     134.6954421554870     
Qu       1782 E=      -62.6387007327 steps=  269 RMS= 0.75005E-04 Markov E=    -60.43423768     t=      247.2
 GROUPROTATION> Rotating group COO by     120.8975562591745     
 GROUPROTATION> Rotating group NH2 by     168.5725358169164     
 GROUPROTATION> Rotating group CH2CH31 by    -37.70358065525532     
 GROUPROTATION> Rotating group O2CH2CH3 by    -132.5993672499782     
Qu       1783 E=      -60.4412611003 steps=  227 RMS= 0.54795E-04 Markov E=    -62.63870073     t=      247.3
 GROUPROTATION> Rotating group AMIDE by    -141.7542799268839     
 GROUPROTATION> Rotating group CH2CH31 by    -21.88437765230841     
 GROUPROTATION> Rotating group 2CH2CH3 by    -77.77256655078033     
Qu       1784 E=      -65.6952064875 steps=  267 RMS= 0.93458E-04 Markov E=    -62.63870073     t=      247.5
 GROUPROTATION> Rotating group NH2 by    -54.54288303970999     
 GROUPROTATION> Rotating group AMIDE by    -4.916202510050240     
 GROUPROTATION> Rotating group 2CH2CH3 by    -104.9568486081825     
 GROUPROTATION> Rotating group O2CH2CH3 by     122.0341323595757     
Qu       1785 E=      -64.1190714169 steps=  423 RMS= 0.85413E-04 Markov E=    -65.69520649     t=      247.7
 GROUPROTATION> Rotating group COO by     177.8696528626505     
 GROUPROTATION> Rotating group NH2 by    -138.0382205022314     
 GROUPROTATION> Rotating group CH2CH32 by     43.03015857929806     
 GROUPROTATION> Rotating group 2CH2CH3 by     63.80175207597289     
 GROUPROTATION> Rotating group O2CH2CH3 by     114.9568915971765     
Qu       1786 E=      -64.8838407789 steps=  332 RMS= 0.88990E-04 Markov E=    -64.11907142     t=      247.9
 GROUPROTATION> Rotating group COO by    -138.1266849324539     
 GROUPROTATION> Rotating group NH2 by     143.6012403617916     
Qu       1787 E=      -64.3637530350 steps=  236 RMS= 0.57732E-04 Markov E=    -64.88384078     t=      248.1
 GROUPROTATION> Rotating group COO by     31.11813304795228     
 GROUPROTATION> Rotating group NH2 by    -102.0228261177545     
Qu       1788 E=      -63.6630736009 steps=  215 RMS= 0.66470E-04 Markov E=    -64.88384078     t=      248.2
 GROUPROTATION> Rotating group COO by    -148.3587797985250     
 GROUPROTATION> Rotating group NH2 by    -141.0487469160993     
 GROUPROTATION> Rotating group CH2CH32 by     124.7971360284189     
Qu       1789 E=      -65.6778330859 steps=  230 RMS= 0.51227E-04 Markov E=    -64.88384078     t=      248.3
 GROUPROTATION> Rotating group COO by    -165.3676461190713     
 GROUPROTATION> Rotating group NH2 by    -122.3731191980404     
 GROUPROTATION> Rotating group AMIDE by    -157.4059242671711     
Qu       1790 E=      -64.6455802795 steps=  216 RMS= 0.98015E-04 Markov E=    -65.67783309     t=      248.4
 GROUPROTATION> Rotating group COO by     79.24947945779030     
 GROUPROTATION> Rotating group NH2 by    -32.27187356269209     
 GROUPROTATION> Rotating group CH2CH31 by     57.91137194541316     
 GROUPROTATION> Rotating group CH2CH32 by     79.21539047850514     
 GROUPROTATION> Rotating group 2CH2CH3 by     58.67762387423306     
Qu       1791 E=      -65.6778330859 steps=  308 RMS= 0.61091E-04 Markov E=    -65.67783309     t=      248.6
 GROUPROTATION> Rotating group AMIDE by    -79.47712708857560     
 GROUPROTATION> Rotating group CH2CH32 by    -118.1642912011013     
 GROUPROTATION> Rotating group 2CH2CH3 by     16.67016067982994     
Qu       1792 E=      -63.6630735757 steps=  273 RMS= 0.48672E-04 Markov E=    -65.67783309     t=      248.7
 GROUPROTATION> Rotating group COO by     81.44374580629926     
 GROUPROTATION> Rotating group O2CH2CH3 by     159.4971749657571     
Qu       1793 E=      -63.4205573537 steps=  222 RMS= 0.38180E-04 Markov E=    -65.67783309     t=      248.9
 GROUPROTATION> Rotating group COO by     76.91572370310178     
 GROUPROTATION> Rotating group NH2 by    -169.6336669177267     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.588693800359592     
 GROUPROTATION> Rotating group O2CH2CH3 by     145.6318081122273     
Qu       1794 E=      -66.0394690478 steps=  348 RMS= 0.81395E-04 Markov E=    -65.67783309     t=      249.1
 GROUPROTATION> Rotating group CH2CH31 by     3.569290401699328     
Qu       1795 E=      -66.0394684235 steps=  194 RMS= 0.73179E-04 Markov E=    -66.03946905     t=      249.2
 GROUPROTATION> Rotating group COO by    -52.70989328815431     
 GROUPROTATION> Rotating group NH2 by     28.19295935040747     
Qu       1796 E=      -66.0394690289 steps=  211 RMS= 0.89583E-04 Markov E=    -66.03946842     t=      249.3
 GROUPROTATION> Rotating group COO by     154.7238984985658     
 GROUPROTATION> Rotating group NH2 by    -95.51681042745426     
 GROUPROTATION> Rotating group AMIDE by    -98.95973421552416     
 GROUPROTATION> Rotating group CH2CH32 by     153.6197603228139     
 GROUPROTATION> Rotating group 2CH2CH3 by     152.3906533696261     
Qu       1797 E=      -61.4754510513 steps=  251 RMS= 0.44922E-04 Markov E=    -66.03946903     t=      249.4
 GROUPROTATION> Rotating group NH2 by    -108.7243025660423     
 GROUPROTATION> Rotating group CH2CH31 by     123.7520858356425     
Qu       1798 E=      -66.2312661657 steps=  222 RMS= 0.19205E-04 Markov E=    -66.03946903     t=      249.6
 GROUPROTATION> Rotating group NH2 by     146.0344641616101     
 GROUPROTATION> Rotating group CH2CH32 by     68.75577851216532     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.85571563872108     
Qu       1799 E=      -66.4827165121 steps=  233 RMS= 0.62467E-04 Markov E=    -66.23126617     t=      249.7
 GROUPROTATION> Rotating group NH2 by    -115.2009754922672     
Qu       1800 E=      -65.2742608436 steps=  200 RMS= 0.94082E-04 Markov E=    -66.48271651     t=      249.8
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 CH2CH32 by     99.05958148509292     
 GROUPROTATION> Rotating group 2CH2CH3 by     55.97501365723138     
 GROUPROTATION> Rotating group O2CH2CH3 by    -78.31431243361548     
Qu       1801 E=      -66.8360685990 steps=  249 RMS= 0.41999E-04 Markov E=    -66.48271651     t=      250.0
 GROUPROTATION> Rotating group COO by    -72.67031539255909     
 GROUPROTATION> Rotating group AMIDE by     145.8781326276559     
 GROUPROTATION> Rotating group CH2CH32 by    -67.71177815853483     
 GROUPROTATION> Rotating group O2CH2CH3 by    -86.48952297903762     
Qu       1802 E=      -64.0952943244 steps=  265 RMS= 0.64931E-04 Markov E=    -66.83606860     t=      250.1
 GROUPROTATION> Rotating group NH2 by    -56.11653075493248     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.16649239814768     
 GROUPROTATION> Rotating group O2CH2CH3 by    -110.4736610954299     
Qu       1803 E=      -65.0784125673 steps=  244 RMS= 0.34741E-04 Markov E=    -66.83606860     t=      250.3
 GROUPROTATION> Rotating group NH2 by     53.85190284774716     
 GROUPROTATION> Rotating group AMIDE by     49.01720634871709     
 GROUPROTATION> Rotating group CH2CH31 by     123.6433338913620     
 GROUPROTATION> Rotating group CH2CH32 by    -109.2480552891487     
Qu       1804 E=      -65.8365426513 steps=  228 RMS= 0.73493E-04 Markov E=    -66.83606860     t=      250.4
 GROUPROTATION> Rotating group CH2CH31 by     157.9895373875422     
 GROUPROTATION> Rotating group O2CH2CH3 by     161.5943697930514     
Qu       1805 E=      -64.3834403682 steps=  249 RMS= 0.90734E-04 Markov E=    -65.83654265     t=      250.5
 GROUPROTATION> Rotating group COO by    -62.30655914277259     
 GROUPROTATION> Rotating group 2CH2CH3 by    -28.56780201245263     
Qu       1806 E=      -65.8365427940 steps=  224 RMS= 0.47077E-04 Markov E=    -65.83654265     t=      250.6
 GROUPROTATION> Rotating group NH2 by    -178.4429865068268     
 GROUPROTATION> Rotating group CH2CH31 by    -89.91193415708686     
 GROUPROTATION> Rotating group CH2CH32 by     41.29232560704701     
Qu       1807 E=      -65.2742609589 steps=  231 RMS= 0.49646E-04 Markov E=    -65.83654279     t=      250.8
 GROUPROTATION> Rotating group CH2CH31 by    -37.96995768657586     
 GROUPROTATION> Rotating group CH2CH32 by     103.6594845314113     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.4287252197285     
 GROUPROTATION> Rotating group O2CH2CH3 by     165.9433321826978     
Qu       1808 E=      -61.7590586476 steps=  219 RMS= 0.91952E-04 Markov E=    -65.27426096     t=      250.9
 GROUPROTATION> Rotating group CH2CH31 by     58.77747056515198     
 GROUPROTATION> Rotating group O2CH2CH3 by    -5.773254941582255     
Qu       1809 E=      -65.2742609582 steps=  227 RMS= 0.51220E-04 Markov E=    -65.27426096     t=      251.0
 GROUPROTATION> Rotating group AMIDE by    -107.7922885822546     
Qu       1810 E=      -63.3829525897 steps=  225 RMS= 0.93647E-04 Markov E=    -65.27426096     t=      251.1
 GROUPROTATION> Rotating group AMIDE by    -84.81089411882695     
Qu       1811 E=      -63.3829526721 steps=  247 RMS= 0.79654E-04 Markov E=    -65.27426096     t=      251.3
 GROUPROTATION> Rotating group COO by    -23.96876321596997     
 GROUPROTATION> Rotating group NH2 by    -4.354176822697751     
Qu       1812 E=      -65.2742607902 steps=  188 RMS= 0.90628E-04 Markov E=    -65.27426096     t=      251.4
 GROUPROTATION> Rotating group COO by    -33.92250489834090     
 GROUPROTATION> Rotating group AMIDE by    -170.8114799897322     
Qu       1813 E=      -63.3829526573 steps=  203 RMS= 0.83607E-04 Markov E=    -65.27426079     t=      251.5
 GROUPROTATION> Rotating group CH2CH32 by    -159.7016795441273     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.07220311116586     
 GROUPROTATION> Rotating group O2CH2CH3 by     22.92873618761528     
Qu       1814 E=      -66.2312661655 steps=  285 RMS= 0.32227E-04 Markov E=    -65.27426079     t=      251.7
 GROUPROTATION> Rotating group COO by     70.44809243020602     
 GROUPROTATION> Rotating group CH2CH31 by    -17.04755332200170     
 GROUPROTATION> Rotating group 2CH2CH3 by     143.4408436374630     
 GROUPROTATION> Rotating group O2CH2CH3 by    -44.04197793123330     
Qu       1815 E=      -61.4787355520 steps=  256 RMS= 0.51519E-04 Markov E=    -66.23126617     t=      251.8
 GROUPROTATION> Rotating group COO by    -31.22445940505832     
 GROUPROTATION> Rotating group NH2 by     63.04332318828475     
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.12427405060520     
Qu       1816 E=      -67.3979665075 steps=  289 RMS= 0.70851E-04 Markov E=    -66.23126617     t=      252.0
 GROUPROTATION> Rotating group COO by     65.62560862897161     
 GROUPROTATION> Rotating group NH2 by     104.3931737604742     
 GROUPROTATION> Rotating group CH2CH32 by     170.5930994232118     
 GROUPROTATION> Rotating group 2CH2CH3 by    -159.9749651397015     
Qu       1817 E=      -64.2725708936 steps=  410 RMS= 0.86682E-04 Markov E=    -67.39796651     t=      252.2
 GROUPROTATION> Rotating group COO by     35.72896552271986     
 GROUPROTATION> Rotating group NH2 by     1.834426343471472     
Qu       1818 E=      -67.3979664159 steps=  206 RMS= 0.76820E-04 Markov E=    -67.39796651     t=      252.3
 GROUPROTATION> Rotating group COO by     105.7947302649492     
 GROUPROTATION> Rotating group AMIDE by     163.4708977093371     
 GROUPROTATION> Rotating group CH2CH32 by    -35.27945760172734     
Qu       1819 E=      -64.9372024855 steps=  237 RMS= 0.61980E-04 Markov E=    -67.39796642     t=      252.5
 GROUPROTATION> Rotating group COO by    -170.6701799520529     
 GROUPROTATION> Rotating group NH2 by    -14.65601681889565     
 GROUPROTATION> Rotating group CH2CH31 by     121.5371025750198     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.0786603843628     
Qu       1820 E=      -62.9120834121 steps=  289 RMS= 0.57255E-04 Markov E=    -64.93720249     t=      252.6
 GROUPROTATION> Rotating group NH2 by    -19.59716499688968     
 GROUPROTATION> Rotating group O2CH2CH3 by   -0.7474567123636855     
Qu       1821 E=      -62.9120833872 steps=  212 RMS= 0.40740E-04 Markov E=    -62.91208341     t=      252.8
 GROUPROTATION> Rotating group COO by     54.09481468343618     
 GROUPROTATION> Rotating group NH2 by    -55.15729495726439     
 GROUPROTATION> Rotating group CH2CH31 by     170.2729978019701     
Qu       1822 E=      -64.5501256802 steps=  242 RMS= 0.64462E-04 Markov E=    -62.91208339     t=      252.9
 GROUPROTATION> Rotating group COO by     45.07523137165944     
 GROUPROTATION> Rotating group NH2 by    -135.9735772312175     
 GROUPROTATION> Rotating group CH2CH32 by    -132.7444218421853     
Qu       1823 E=      -61.4272930781 steps=  222 RMS= 0.70493E-04 Markov E=    -64.55012568     t=      253.0
 GROUPROTATION> Rotating group CH2CH31 by    -165.1388176295776     
 GROUPROTATION> Rotating group 2CH2CH3 by    -30.83252268120319     
Qu       1824 E=      -62.3298801243 steps=  240 RMS= 0.27262E-04 Markov E=    -64.55012568     t=      253.1
 GROUPROTATION> Rotating group COO by     113.1638765964549     
 GROUPROTATION> Rotating group O2CH2CH3 by    -37.68461118309742     
Qu       1825 E=      -64.5501264288 steps=  260 RMS= 0.67350E-04 Markov E=    -64.55012568     t=      253.3
 GROUPROTATION> Rotating group COO by     114.9363860153657     
 GROUPROTATION> Rotating group AMIDE by     115.0531129180761     
Qu       1826 E=      -66.9138842779 steps=  229 RMS= 0.89947E-04 Markov E=    -64.55012643     t=      253.4
 GROUPROTATION> Rotating group AMIDE by    -14.97147366983471     
Qu       1827 E=      -66.9138843713 steps=  212 RMS= 0.99225E-04 Markov E=    -66.91388428     t=      253.5
Qu       1828 E=      -66.9138843713 steps=    0 RMS= 0.99225E-04 Markov E=    -66.91388437     t=      253.5
 GROUPROTATION> Rotating group NH2 by     172.6580594573799     
 GROUPROTATION> Rotating group AMIDE by     11.18268404442226     
Qu       1829 E=      -66.3909806447 steps=  232 RMS= 0.31763E-04 Markov E=    -66.91388437     t=      253.7
 GROUPROTATION> Rotating group NH2 by     62.33061911540005     
 GROUPROTATION> Rotating group AMIDE by     54.05615781025008     
 GROUPROTATION> Rotating group CH2CH32 by     31.09522359029583     
 GROUPROTATION> Rotating group O2CH2CH3 by    -42.07208473465462     
Qu       1830 E=      -66.3909806435 steps=  272 RMS= 0.77682E-04 Markov E=    -66.91388437     t=      253.8
 GROUPROTATION> Rotating group COO by    -171.5912491856020     
Qu       1831 E=      -66.3909804963 steps=  163 RMS= 0.80973E-04 Markov E=    -66.39098064     t=      253.9
 GROUPROTATION> Rotating group COO by     21.06869759088823     
 GROUPROTATION> Rotating group NH2 by     149.9454828945632     
Qu       1832 E=      -65.6952069611 steps=  210 RMS= 0.70572E-04 Markov E=    -66.39098050     t=      254.0
 GROUPROTATION> Rotating group COO by     127.5136097224471     
 GROUPROTATION> Rotating group AMIDE by     136.0088845569473     
 GROUPROTATION> Rotating group CH2CH32 by     162.6874882973418     
 GROUPROTATION> Rotating group 2CH2CH3 by     38.12046172706220     
 GROUPROTATION> Rotating group O2CH2CH3 by     161.5341126135735     
Qu       1833 E=      -60.2192712314 steps=  248 RMS= 0.42404E-04 Markov E=    -65.69520696     t=      254.2
 GROUPROTATION> Rotating group NH2 by     96.16852079529185     
Qu       1834 E=      -66.9138846898 steps=  235 RMS= 0.73888E-04 Markov E=    -65.69520696     t=      254.3
 GROUPROTATION> Rotating group COO by    -95.57416853789954     
 GROUPROTATION> Rotating group AMIDE by    -4.735447806575586     
 GROUPROTATION> Rotating group 2CH2CH3 by     75.62290697447102     
 GROUPROTATION> Rotating group O2CH2CH3 by    -26.67106629277478     
Qu       1835 E=      -66.9138844091 steps=  295 RMS= 0.52656E-04 Markov E=    -66.91388469     t=      254.5
 GROUPROTATION> Rotating group COO by     90.19351884555103     
 GROUPROTATION> Rotating group NH2 by    -1.546003508683120     
 GROUPROTATION> Rotating group CH2CH31 by     154.0982285962728     
 GROUPROTATION> Rotating group CH2CH32 by    -7.894145490520327     
 GROUPROTATION> Rotating group 2CH2CH3 by    -6.762245438585870     
 GROUPROTATION> Rotating group O2CH2CH3 by    -97.52245164231989     
Qu       1836 E=      -63.3091041516 steps=  291 RMS= 0.78956E-04 Markov E=    -66.91388441     t=      254.6
 GROUPROTATION> Rotating group COO by     2.465074058431629     
 GROUPROTATION> Rotating group NH2 by    -178.2331641056132     
 GROUPROTATION> Rotating group AMIDE by    -49.76852085197675     
 GROUPROTATION> Rotating group CH2CH31 by    -105.9435046621687     
Qu       1837 E=      -64.0051121041 steps=  261 RMS= 0.54517E-04 Markov E=    -66.91388441     t=      254.8
 GROUPROTATION> Rotating group NH2 by     83.86817057362359     
 GROUPROTATION> Rotating group CH2CH31 by     83.33861513872280     
Qu       1838 E=      -66.3446716596 steps=  279 RMS= 0.85273E-04 Markov E=    -66.91388441     t=      254.9
 GROUPROTATION> Rotating group COO by    -159.7547504423545     
 GROUPROTATION> Rotating group NH2 by    -40.12479107603367     
Qu       1839 E=      -66.3446715593 steps=  208 RMS= 0.99669E-04 Markov E=    -66.34467166     t=      255.0
 GROUPROTATION> Rotating group AMIDE by    -124.6745876625148     
 GROUPROTATION> Rotating group CH2CH31 by     3.641871184195576     
Qu       1840 E=      -64.5087495286 steps=  235 RMS= 0.64112E-04 Markov E=    -66.34467156     t=      255.2
 GROUPROTATION> Rotating group NH2 by     154.4663223036974     
 GROUPROTATION> Rotating group CH2CH31 by     29.85294924027463     
Qu       1841 E=      -65.6762869024 steps=  223 RMS= 0.35110E-04 Markov E=    -66.34467156     t=      255.3
 GROUPROTATION> Rotating group NH2 by     109.3750509989184     
Qu       1842 E=      -66.7792603693 steps=  235 RMS= 0.53612E-04 Markov E=    -65.67628690     t=      255.4
Qu       1843 E=      -66.7792603693 steps=    0 RMS= 0.53612E-04 Markov E=    -66.77926037     t=      255.4
 GROUPROTATION> Rotating group NH2 by     178.6886502474918     
 GROUPROTATION> Rotating group AMIDE by    -5.650238108832815     
Qu       1844 E=      -66.3446716565 steps=  241 RMS= 0.87339E-04 Markov E=    -66.77926037     t=      255.6
 GROUPROTATION> Rotating group CH2CH31 by    -109.4749027348468     
 GROUPROTATION> Rotating group CH2CH32 by    -58.23885528643838     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.0567804359689     
Qu       1845 E=      -62.5174145977 steps=  230 RMS= 0.32274E-04 Markov E=    -66.34467166     t=      255.7
 GROUPROTATION> Rotating group COO by     30.63493145364835     
 GROUPROTATION> Rotating group CH2CH31 by     88.29741198790985     
 GROUPROTATION> Rotating group CH2CH32 by    -99.20358587189925     
Qu       1846 E=      -66.7417251671 steps=  226 RMS= 0.35681E-04 Markov E=    -66.34467166     t=      255.8
 GROUPROTATION> Rotating group NH2 by    -7.315275454449850     
 GROUPROTATION> Rotating group CH2CH32 by    -171.5293138907148     
 GROUPROTATION> Rotating group O2CH2CH3 by     163.0051999361246     
Qu       1847 E=      -61.8569446857 steps=  229 RMS= 0.73471E-04 Markov E=    -66.74172517     t=      255.9
 GROUPROTATION> Rotating group COO by     64.72153112430432     
 GROUPROTATION> Rotating group CH2CH31 by    -5.339482826511118     
 GROUPROTATION> Rotating group CH2CH32 by    -13.55981967615135     
Qu       1848 E=      -66.7417249169 steps=  221 RMS= 0.64071E-04 Markov E=    -66.74172517     t=      256.1
 GROUPROTATION> Rotating group AMIDE by    -142.3750641400661     
Qu       1849 E=      -65.0932319119 steps=  216 RMS= 0.73555E-04 Markov E=    -66.74172492     t=      256.2
 GROUPROTATION> Rotating group NH2 by    -56.74867149817265     
 GROUPROTATION> Rotating group AMIDE by    -157.3158036565064     
 GROUPROTATION> Rotating group CH2CH31 by    -5.686552885636294     
Qu       1850 E=      -64.9976994874 steps=  218 RMS= 0.48430E-04 Markov E=    -66.74172492     t=      256.3
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     140.4781358842951     
 GROUPROTATION> Rotating group CH2CH31 by    -64.26383198474436     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.02287377943952     
Qu       1851 E=      -64.5367869232 steps=  286 RMS= 0.98996E-04 Markov E=    -66.74172492     t=      256.5
 GROUPROTATION> Rotating group COO by    -118.0746354675763     
 GROUPROTATION> Rotating group NH2 by     33.59967702859124     
 GROUPROTATION> Rotating group 2CH2CH3 by    -158.6278912480265     
Qu       1852 E=      -62.6524434113 steps=  265 RMS= 0.76092E-04 Markov E=    -66.74172492     t=      256.6
 GROUPROTATION> Rotating group CH2CH32 by    -163.2571931622722     
Qu       1853 E=      -67.7948994184 steps=  234 RMS= 0.51623E-04 Markov E=    -66.74172492     t=      256.7
 GROUPROTATION> Rotating group COO by    0.3552519500556262     
 GROUPROTATION> Rotating group AMIDE by    -10.35552667400132     
 GROUPROTATION> Rotating group CH2CH31 by     88.49540280383147     
 GROUPROTATION> Rotating group CH2CH32 by    -90.84950176073653     
Qu       1854 E=      -66.3909809092 steps=  229 RMS= 0.68245E-04 Markov E=    -67.79489942     t=      256.9
 GROUPROTATION> Rotating group COO by     65.84431613801399     
 GROUPROTATION> Rotating group 2CH2CH3 by    -143.0698062196713     
Qu       1855 E=      -62.4739146521 steps=  238 RMS= 0.46992E-04 Markov E=    -67.79489942     t=      257.0
 GROUPROTATION> Rotating group COO by    -19.74416952951337     
 GROUPROTATION> Rotating group NH2 by     52.39998378178331     
 GROUPROTATION> Rotating group CH2CH31 by     42.26703636446392     
Qu       1856 E=      -67.7948994165 steps=  231 RMS= 0.93130E-04 Markov E=    -67.79489942     t=      257.1
 GROUPROTATION> Rotating group COO by     96.61203437412078     
 GROUPROTATION> Rotating group NH2 by     58.84117385312569     
 GROUPROTATION> Rotating group AMIDE by    -69.75406454029702     
 GROUPROTATION> Rotating group CH2CH31 by     97.14734145956636     
 GROUPROTATION> Rotating group O2CH2CH3 by    -69.15921339368192     
Qu       1857 E=      -67.0188029801 steps=  292 RMS= 0.91317E-04 Markov E=    -67.79489942     t=      257.3
 GROUPROTATION> Rotating group CH2CH31 by     62.57271922118549     
 GROUPROTATION> Rotating group CH2CH32 by     49.92362140734494     
 GROUPROTATION> Rotating group 2CH2CH3 by    -30.89979783153187     
 GROUPROTATION> Rotating group O2CH2CH3 by     174.8477169810288     
Qu       1858 E=      -64.8363343645 steps=  236 RMS= 0.81052E-04 Markov E=    -67.79489942     t=      257.4
 GROUPROTATION> Rotating group COO by     9.381892803178413     
 GROUPROTATION> Rotating group NH2 by     88.15309444730586     
 GROUPROTATION> Rotating group CH2CH31 by    -14.86372600635672     
 GROUPROTATION> Rotating group CH2CH32 by    -105.3885890835867     
 GROUPROTATION> Rotating group 2CH2CH3 by     43.29623688199369     
 GROUPROTATION> Rotating group O2CH2CH3 by    -156.8721634688602     
Qu       1859 E=      -62.2602194453 steps=  217 RMS= 0.52678E-04 Markov E=    -67.79489942     t=      257.5
 GROUPROTATION> Rotating group NH2 by    -50.73977594932714     
 GROUPROTATION> Rotating group AMIDE by     174.5561485990771     
Qu       1860 E=      -66.1531486928 steps=  214 RMS= 0.89625E-04 Markov E=    -67.79489942     t=      257.7
 GROUPROTATION> Rotating group COO by    -121.8583860325933     
 GROUPROTATION> Rotating group NH2 by     135.2452693415018     
 GROUPROTATION> Rotating group AMIDE by    -94.27193422580832     
Qu       1861 E=      -64.9480474559 steps=  249 RMS= 0.57888E-04 Markov E=    -66.15314869     t=      257.8
 GROUPROTATION> Rotating group COO by     3.865391781030798     
 GROUPROTATION> Rotating group NH2 by     79.03842837471838     
 GROUPROTATION> Rotating group CH2CH31 by     100.7875309783068     
Qu       1862 E=      -64.0781695292 steps=  215 RMS= 0.79481E-04 Markov E=    -66.15314869     t=      257.9
 GROUPROTATION> Rotating group NH2 by     34.08340625867904     
 GROUPROTATION> Rotating group CH2CH32 by     36.85391114645414     
Qu       1863 E=      -66.1531490438 steps=  202 RMS= 0.61826E-04 Markov E=    -66.15314869     t=      258.0
 GROUPROTATION> Rotating group COO by    -95.38793358876777     
Qu       1864 E=      -66.1531486718 steps=  204 RMS= 0.49113E-04 Markov E=    -66.15314904     t=      258.1
 GROUPROTATION> Rotating group COO by    -17.07276022879105     
 GROUPROTATION> Rotating group AMIDE by     105.5539834588605     
 GROUPROTATION> Rotating group CH2CH32 by    -86.73400817698231     
Qu       1865 E=      -64.6721273228 steps=  240 RMS= 0.46068E-04 Markov E=    -66.15314867     t=      258.3
 GROUPROTATION> Rotating group COO by    -1.731078178813172     
 GROUPROTATION> Rotating group NH2 by     178.3074024265458     
 GROUPROTATION> Rotating group AMIDE by    -69.91599262463151     
 GROUPROTATION> Rotating group CH2CH32 by    -107.7293561549208     
 GROUPROTATION> Rotating group 2CH2CH3 by    -170.2573186336592     
 GROUPROTATION> Rotating group O2CH2CH3 by     62.81613529652520     
Qu       1866 E=      -52.9342330580 steps=  313 RMS= 0.70487E-04 Markov E=    -66.15314867     t=      258.5
 GROUPROTATION> Rotating group COO by    -168.0844059541338     
 GROUPROTATION> Rotating group AMIDE by     88.86723951409353     
Qu       1867 E=      -67.7948994188 steps=  263 RMS= 0.25566E-04 Markov E=    -66.15314867     t=      258.6
 GROUPROTATION> Rotating group COO by     44.81903931053536     
 GROUPROTATION> Rotating group NH2 by     175.1702151433176     
 GROUPROTATION> Rotating group AMIDE by    -106.6360283897234     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.6937919210807     
Qu       1868 E=      -60.9494743257 steps=  223 RMS= 0.85334E-04 Markov E=    -67.79489942     t=      258.7
 GROUPROTATION> Rotating group COO by    -121.5515702002343     
 GROUPROTATION> Rotating group NH2 by     18.57813815550580     
 GROUPROTATION> Rotating group AMIDE by    -41.95043451400694     
 GROUPROTATION> Rotating group CH2CH31 by     56.28565549758000     
 GROUPROTATION> Rotating group O2CH2CH3 by    -82.72660312427882     
Qu       1869 E=      -67.0188034541 steps=  303 RMS= 0.85825E-04 Markov E=    -67.79489942     t=      258.9
 GROUPROTATION> Rotating group AMIDE by     83.83549166514433     
 GROUPROTATION> Rotating group CH2CH31 by    -23.31276960421416     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.8450738896505     
Qu       1870 E=      -62.4739146517 steps=  260 RMS= 0.71655E-04 Markov E=    -67.79489942     t=      259.0
 GROUPROTATION> Rotating group NH2 by    -27.48149162450920     
 GROUPROTATION> Rotating group CH2CH32 by    -156.1178181008649     
Qu       1871 E=      -64.5452271445 steps=  237 RMS= 0.53329E-04 Markov E=    -67.79489942     t=      259.2
 GROUPROTATION> Rotating group CH2CH32 by    -6.369283310708251     
Qu       1872 E=      -67.7948994189 steps=  221 RMS= 0.10560E-04 Markov E=    -67.79489942     t=      259.3
 GROUPROTATION> Rotating group COO by    -105.1456448642533     
 GROUPROTATION> Rotating group NH2 by    -143.1152052213526     
 GROUPROTATION> Rotating group CH2CH32 by     166.4447664684706     
 GROUPROTATION> Rotating group O2CH2CH3 by     46.65720213667586     
Qu       1873 E=      -67.2887568266 steps=  264 RMS= 0.79235E-04 Markov E=    -67.79489942     t=      259.4
 GROUPROTATION> Rotating group COO by     175.9392710292333     
 GROUPROTATION> Rotating group NH2 by     155.8256951680287     
 GROUPROTATION> Rotating group AMIDE by    -107.2917459058645     
 GROUPROTATION> Rotating group 2CH2CH3 by    -89.22203919315362     
Qu       1874 E=      -65.0932319127 steps=  296 RMS= 0.35357E-04 Markov E=    -67.28875683     t=      259.6
 GROUPROTATION> Rotating group NH2 by     111.5089418293495     
 GROUPROTATION> Rotating group AMIDE by    -116.7992074992641     
Qu       1875 E=      -65.0932315625 steps=  219 RMS= 0.71735E-04 Markov E=    -67.28875683     t=      259.7
 GROUPROTATION> Rotating group AMIDE by     78.34450126119229     
 GROUPROTATION> Rotating group CH2CH31 by    -90.67741591413206     
Qu       1876 E=      -64.2047010507 steps=  275 RMS= 0.48696E-04 Markov E=    -65.09323156     t=      259.9
 GROUPROTATION> Rotating group COO by    -179.4395620528926     
 GROUPROTATION> Rotating group NH2 by    -158.7748725640839     
 GROUPROTATION> Rotating group CH2CH32 by    -127.9942895449698     
 GROUPROTATION> Rotating group 2CH2CH3 by     50.17057443440706     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.4647977731461     
Qu       1877 E=      -64.9372024843 steps=  344 RMS= 0.78042E-04 Markov E=    -64.20470105     t=      260.1
 GROUPROTATION> Rotating group COO by     165.6359425779445     
 GROUPROTATION> Rotating group NH2 by     28.49191454474817     
 GROUPROTATION> Rotating group 2CH2CH3 by    -152.8174451583241     
Qu       1878 E=      -63.2649136834 steps=  230 RMS= 0.93500E-04 Markov E=    -64.93720248     t=      260.2
 GROUPROTATION> Rotating group COO by     146.9018457712961     
Qu       1879 E=      -63.2649140249 steps=  211 RMS= 0.94817E-04 Markov E=    -63.26491368     t=      260.3
 GROUPROTATION> Rotating group COO by     154.1092922351477     
 GROUPROTATION> Rotating group NH2 by    -164.8113103642083     
 GROUPROTATION> Rotating group CH2CH31 by    -133.6457778215579     
 GROUPROTATION> Rotating group CH2CH32 by    -39.66300939468436     
 GROUPROTATION> Rotating group O2CH2CH3 by     66.22216661109493     
Qu       1880 E=      -63.4099474806 steps=  250 RMS= 0.95771E-04 Markov E=    -63.26491402     t=      260.5
 GROUPROTATION> Rotating group COO by    -5.259553709902169     
 GROUPROTATION> Rotating group CH2CH31 by     77.55288414120216     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.3215031914385     
Qu       1881 E=      -61.0574616115 steps=  247 RMS= 0.94538E-04 Markov E=    -63.40994748     t=      260.6
 GROUPROTATION> Rotating group NH2 by     99.09327950783737     
 GROUPROTATION> Rotating group CH2CH32 by     172.8674496184259     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.04580042265130     
Qu       1882 E=      -60.3100814463 steps=  223 RMS= 0.88719E-04 Markov E=    -61.05746161     t=      260.7
 GROUPROTATION> Rotating group NH2 by     118.1529399523445     
 GROUPROTATION> Rotating group CH2CH31 by     77.13874213166540     
 GROUPROTATION> Rotating group CH2CH32 by     160.1713278565615     
 GROUPROTATION> Rotating group O2CH2CH3 by     151.7284062330359     
Qu       1883 E=      -64.0952943480 steps=  238 RMS= 0.39804E-04 Markov E=    -61.05746161     t=      260.9
 GROUPROTATION> Rotating group COO by     36.89010742072027     
 GROUPROTATION> Rotating group NH2 by     53.39881796141186     
 GROUPROTATION> Rotating group 2CH2CH3 by     43.67351510742726     
Qu       1884 E=      -64.0952941258 steps=  231 RMS= 0.84986E-04 Markov E=    -64.09529435     t=      261.0
 GROUPROTATION> Rotating group NH2 by    -99.40661413547886     
 GROUPROTATION> Rotating group AMIDE by     38.20875940868189     
Qu       1885 E=      -63.0033164887 steps=  221 RMS= 0.78595E-04 Markov E=    -64.09529413     t=      261.1
 GROUPROTATION> Rotating group AMIDE by    -104.5099325161305     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.5471390492214     
Qu       1886 E=      -62.1784412284 steps=  255 RMS= 0.95223E-04 Markov E=    -64.09529413     t=      261.3
 GROUPROTATION> Rotating group NH2 by    -50.16411152052356     
Qu       1887 E=      -64.0952942208 steps=  199 RMS= 0.89016E-04 Markov E=    -64.09529413     t=      261.4
 GROUPROTATION> Rotating group COO by     14.37536247677732     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.6964643264796     
Qu       1888 E=      -62.4780007578 steps=  258 RMS= 0.50047E-04 Markov E=    -64.09529422     t=      261.5
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.10486946501935     
Qu       1889 E=      -64.4612844050 steps=  224 RMS= 0.34559E-04 Markov E=    -62.47800076     t=      261.6
 GROUPROTATION> Rotating group NH2 by     144.7537015187797     
 GROUPROTATION> Rotating group CH2CH31 by     175.4217069273992     
Qu       1890 E=      -63.6088824117 steps=  229 RMS= 0.51936E-04 Markov E=    -64.46128441     t=      261.8
 GROUPROTATION> Rotating group COO by    -14.75464652565115     
 GROUPROTATION> Rotating group NH2 by    -46.46741427945771     
 GROUPROTATION> Rotating group CH2CH31 by    -157.3291777165046     
Qu       1891 E=      -61.9807749330 steps=  236 RMS= 0.98150E-04 Markov E=    -64.46128441     t=      261.9
 GROUPROTATION> Rotating group AMIDE by     23.85055781171239     
 GROUPROTATION> Rotating group CH2CH31 by    -122.8113240473218     
 GROUPROTATION> Rotating group CH2CH32 by     155.4554634170411     
 GROUPROTATION> Rotating group O2CH2CH3 by    -8.922475403849504     
Qu       1892 E=      -61.5049076036 steps=  234 RMS= 0.43482E-04 Markov E=    -61.98077493     t=      262.0
 GROUPROTATION> Rotating group COO by     24.01936399702144     
 GROUPROTATION> Rotating group AMIDE by    -40.25049013103525     
 GROUPROTATION> Rotating group CH2CH31 by    -128.6017062220669     
Qu       1893 E=      -63.5034207365 steps=  248 RMS= 0.42145E-04 Markov E=    -61.98077493     t=      262.2
 GROUPROTATION> Rotating group NH2 by     19.96970368948920     
 GROUPROTATION> Rotating group AMIDE by     112.9277099393674     
Qu       1894 E=      -65.8042002037 steps=  247 RMS= 0.26064E-04 Markov E=    -63.50342074     t=      262.3
 GROUPROTATION> Rotating group COO by     15.10251955616223     
 GROUPROTATION> Rotating group NH2 by    -44.64225219646146     
 GROUPROTATION> Rotating group CH2CH32 by    -90.20165746651287     
 GROUPROTATION> Rotating group 2CH2CH3 by     63.73192328609475     
Qu       1895 E=      -64.4871349163 steps=  231 RMS= 0.77584E-04 Markov E=    -65.80420020     t=      262.4
 GROUPROTATION> Rotating group NH2 by     95.79193691099843     
 GROUPROTATION> Rotating group CH2CH31 by    -174.6453214084220     
Qu       1896 E=      -64.8616887063 steps=  232 RMS= 0.71152E-04 Markov E=    -64.48713492     t=      262.6
 GROUPROTATION> Rotating group NH2 by     90.61595530873667     
 GROUPROTATION> Rotating group CH2CH31 by     72.17506796307902     
 GROUPROTATION> Rotating group CH2CH32 by    -158.8496623517393     
Qu       1897 E=      -62.8140201270 steps=  287 RMS= 0.73913E-04 Markov E=    -64.86168871     t=      262.7
 GROUPROTATION> Rotating group COO by     104.2613103294717     
 GROUPROTATION> Rotating group CH2CH31 by     36.38944208681818     
Qu       1898 E=      -62.7461284618 steps=  263 RMS= 0.66204E-04 Markov E=    -62.81402013     t=      262.9
 GROUPROTATION> Rotating group COO by    -134.6741163357169     
 GROUPROTATION> Rotating group AMIDE by     98.91658650031741     
Qu       1899 E=      -60.4264608164 steps=  255 RMS= 0.51280E-04 Markov E=    -62.74612846     t=      263.0
 GROUPROTATION> Rotating group COO by    -138.9708961613999     
 GROUPROTATION> Rotating group NH2 by     150.6901932865950     
 GROUPROTATION> Rotating group O2CH2CH3 by     14.57595008917825     
Qu       1900 E=      -63.8609850165 steps=  220 RMS= 0.74768E-04 Markov E=    -62.74612846     t=      263.1
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     29.36182116961033     
 GROUPROTATION> Rotating group NH2 by    -113.8824128000810     
 GROUPROTATION> Rotating group CH2CH31 by     122.3459103920477     
 GROUPROTATION> Rotating group CH2CH32 by    -167.6714591144745     
 GROUPROTATION> Rotating group 2CH2CH3 by     91.49615233344218     
Qu       1901 E=      -61.7358410653 steps=  228 RMS= 0.62906E-04 Markov E=    -63.86098502     t=      263.3
 GROUPROTATION> Rotating group COO by    -132.6578952648195     
 GROUPROTATION> Rotating group NH2 by    -115.3945292857444     
 GROUPROTATION> Rotating group 2CH2CH3 by    -29.62263459544737     
Qu       1902 E=      -62.7461284612 steps=  241 RMS= 0.77664E-04 Markov E=    -63.86098502     t=      263.4
 GROUPROTATION> Rotating group NH2 by     109.8151420343987     
 GROUPROTATION> Rotating group CH2CH31 by     21.99498549242755     
 GROUPROTATION> Rotating group 2CH2CH3 by    -116.7387138077553     
Qu       1903 E=      -64.6721273236 steps=  254 RMS= 0.82158E-04 Markov E=    -63.86098502     t=      263.6
 GROUPROTATION> Rotating group COO by    -13.81648566564213     
 GROUPROTATION> Rotating group NH2 by     51.26250870486290     
 GROUPROTATION> Rotating group CH2CH31 by     136.0080911597170     
Qu       1904 E=      -66.3909801807 steps=  227 RMS= 0.80711E-04 Markov E=    -64.67212732     t=      263.7
 GROUPROTATION> Rotating group COO by     76.65304678679109     
 GROUPROTATION> Rotating group NH2 by     63.88908371226401     
 GROUPROTATION> Rotating group AMIDE by     158.1440467473486     
 GROUPROTATION> Rotating group CH2CH31 by    -87.96198029012355     
 GROUPROTATION> Rotating group 2CH2CH3 by     66.33508275092211     
 GROUPROTATION> Rotating group O2CH2CH3 by    -56.68593544640567     
Qu       1905 E=      -63.0002976922 steps=  315 RMS= 0.54764E-04 Markov E=    -66.39098018     t=      263.9
 GROUPROTATION> Rotating group COO by     31.74621513109987     
 GROUPROTATION> Rotating group AMIDE by     8.650274228615089     
 GROUPROTATION> Rotating group CH2CH32 by     130.1027621619288     
Qu       1906 E=      -66.1531487409 steps=  224 RMS= 0.39932E-04 Markov E=    -63.00029769     t=      264.0
 GROUPROTATION> Rotating group COO by    -85.82564856652519     
 GROUPROTATION> Rotating group NH2 by    -91.89670276784643     
 GROUPROTATION> Rotating group AMIDE by     114.3505957018717     
Qu       1907 E=      -68.3789788183 steps=  239 RMS= 0.97600E-04 Markov E=    -66.15314874     t=      264.1
 GROUPROTATION> Rotating group NH2 by    -43.86527669204088     
 GROUPROTATION> Rotating group CH2CH31 by     6.568970969090673     
 GROUPROTATION> Rotating group CH2CH32 by    -29.03770081171326     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.81595372942059     
Qu       1908 E=      -68.3789789402 steps=  228 RMS= 0.67773E-04 Markov E=    -68.37897882     t=      264.3
 GROUPROTATION> Rotating group NH2 by     68.01229856351523     
 GROUPROTATION> Rotating group CH2CH31 by    -97.60321853939331     
Qu       1909 E=      -67.1212037594 steps=  219 RMS= 0.94579E-04 Markov E=    -68.37897894     t=      264.4
 GROUPROTATION> Rotating group CH2CH31 by    -175.3654352660594     
 GROUPROTATION> Rotating group CH2CH32 by    -117.0312495777427     
 GROUPROTATION> Rotating group O2CH2CH3 by    -32.47387409090834     
Qu       1910 E=      -65.6872607070 steps=  221 RMS= 0.35034E-04 Markov E=    -68.37897894     t=      264.5
 GROUPROTATION> Rotating group COO by     99.80484558417656     
 GROUPROTATION> Rotating group NH2 by    -102.8393113228692     
Qu       1911 E=      -67.1538350203 steps=  226 RMS= 0.95953E-04 Markov E=    -68.37897894     t=      264.6
 GROUPROTATION> Rotating group COO by     39.26796357102614     
 GROUPROTATION> Rotating group NH2 by    -26.62958948061347     
 GROUPROTATION> Rotating group CH2CH31 by     174.1753559930025     
 GROUPROTATION> Rotating group O2CH2CH3 by    -18.13604943672688     
Qu       1912 E=      -67.5682013976 steps=  240 RMS= 0.71263E-04 Markov E=    -68.37897894     t=      264.8
 GROUPROTATION> Rotating group COO by     61.00186661748172     
 GROUPROTATION> Rotating group NH2 by     163.5511261816790     
 GROUPROTATION> Rotating group AMIDE by    -90.37393873405613     
Qu       1913 E=      -65.3106665074 steps=  250 RMS= 0.50443E-04 Markov E=    -67.56820140     t=      264.9
 GROUPROTATION> Rotating group COO by     55.95460394843268     
 GROUPROTATION> Rotating group NH2 by     94.96435149778391     
 GROUPROTATION> Rotating group AMIDE by     169.4858366299777     
 GROUPROTATION> Rotating group CH2CH31 by     105.5056404114395     
 GROUPROTATION> Rotating group CH2CH32 by     157.8460454976104     
 GROUPROTATION> Rotating group 2CH2CH3 by    -55.32960185025471     
Qu       1914 E=      -62.9125507444 steps=  280 RMS= 0.60931E-04 Markov E=    -67.56820140     t=      265.1
 GROUPROTATION> Rotating group NH2 by     135.8759381149570     
 GROUPROTATION> Rotating group CH2CH32 by    -133.0943232378533     
 GROUPROTATION> Rotating group 2CH2CH3 by     92.69717666222822     
Qu       1915 E=      -65.6846336686 steps=  254 RMS= 0.98331E-04 Markov E=    -67.56820140     t=      265.2
 GROUPROTATION> Rotating group COO by     18.79137955351494     
 GROUPROTATION> Rotating group NH2 by    -160.2455358080624     
 GROUPROTATION> Rotating group AMIDE by    -164.4130417638277     
 GROUPROTATION> Rotating group CH2CH31 by     2.742398626703864     
 GROUPROTATION> Rotating group CH2CH32 by     167.0680172516390     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.22863641583758     
Qu       1916 E=      -61.6970945265 steps=  240 RMS= 0.51527E-04 Markov E=    -67.56820140     t=      265.3
 GROUPROTATION> Rotating group NH2 by     19.18943358035375     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.16255407306404     
 GROUPROTATION> Rotating group O2CH2CH3 by    -12.12951656265487     
Qu       1917 E=      -61.6970945265 steps=  241 RMS= 0.61412E-04 Markov E=    -61.69709453     t=      265.5
 GROUPROTATION> Rotating group COO by    -65.55359807286790     
 GROUPROTATION> Rotating group NH2 by    -156.6950358974333     
 GROUPROTATION> Rotating group CH2CH31 by     102.0758355035398     
Qu       1918 E=      -64.2047009441 steps=  234 RMS= 0.66635E-04 Markov E=    -61.69709453     t=      265.6
 GROUPROTATION> Rotating group COO by     128.4041199677926     
 GROUPROTATION> Rotating group AMIDE by     79.87641433075325     
 GROUPROTATION> Rotating group CH2CH32 by    -35.34927645589534     
Qu       1919 E=      -66.0157140668 steps=  280 RMS= 0.43111E-04 Markov E=    -64.20470094     t=      265.8
 GROUPROTATION> Rotating group COO by    -64.48504825356939     
 GROUPROTATION> Rotating group NH2 by    -11.32154227488434     
 GROUPROTATION> Rotating group AMIDE by    -33.43134401257506     
 GROUPROTATION> Rotating group CH2CH31 by    -176.1157773443609     
 GROUPROTATION> Rotating group 2CH2CH3 by    -59.11769451928096     
Qu       1920 E=      -66.7417249143 steps=  265 RMS= 0.50049E-04 Markov E=    -66.01571407     t=      265.9
 GROUPROTATION> Rotating group COO by     78.77716031417832     
 GROUPROTATION> Rotating group AMIDE by    -76.04263988000946     
 GROUPROTATION> Rotating group CH2CH32 by    -23.37368749370832     
 GROUPROTATION> Rotating group O2CH2CH3 by     106.1349465248225     
Qu       1921 E=      -65.4411448276 steps=  272 RMS= 0.77214E-04 Markov E=    -66.74172491     t=      266.1
 GROUPROTATION> Rotating group CH2CH31 by     67.49113391597709     
 GROUPROTATION> Rotating group O2CH2CH3 by     133.3542538507515     
Qu       1922 E=      -62.9669898344 steps=  243 RMS= 0.54099E-04 Markov E=    -65.44114483     t=      266.2
 GROUPROTATION> Rotating group COO by    -102.6640724059442     
 GROUPROTATION> Rotating group CH2CH31 by    -63.90046287092414     
 GROUPROTATION> Rotating group 2CH2CH3 by     6.104894987034024     
 GROUPROTATION> Rotating group O2CH2CH3 by     111.6921806121595     
Qu       1923 E=      -64.2881928102 steps=  338 RMS= 0.55841E-04 Markov E=    -65.44114483     t=      266.4
 GROUPROTATION> Rotating group NH2 by    -168.5452340179177     
 GROUPROTATION> Rotating group CH2CH31 by    -68.76825200354969     
 GROUPROTATION> Rotating group CH2CH32 by    -30.44974037228799     
Qu       1924 E=      -66.8360690662 steps=  236 RMS= 0.91475E-04 Markov E=    -65.44114483     t=      266.5
 GROUPROTATION> Rotating group COO by     166.4858288614493     
 GROUPROTATION> Rotating group NH2 by    -92.93481418882487     
 GROUPROTATION> Rotating group AMIDE by     45.82464817182154     
 GROUPROTATION> Rotating group CH2CH31 by     89.99912598576222     
 GROUPROTATION> Rotating group CH2CH32 by     129.4823438157241     
Qu       1925 E=      -62.8140201271 steps=  221 RMS= 0.86870E-04 Markov E=    -66.83606907     t=      266.7
 GROUPROTATION> Rotating group COO by    -22.65873599813235     
 GROUPROTATION> Rotating group NH2 by     102.3350513099924     
 GROUPROTATION> Rotating group AMIDE by     131.2942022316861     
 GROUPROTATION> Rotating group CH2CH31 by    -80.22652618312451     
Qu       1926 E=      -61.8973170714 steps=  266 RMS= 0.95779E-04 Markov E=    -66.83606907     t=      266.8
 GROUPROTATION> Rotating group NH2 by     137.2374086769905     
 GROUPROTATION> Rotating group AMIDE by     90.32103941131555     
 GROUPROTATION> Rotating group CH2CH31 by    -37.85142491089568     
 GROUPROTATION> Rotating group CH2CH32 by     128.3346851540291     
 GROUPROTATION> Rotating group O2CH2CH3 by    -170.5095591917175     
Qu       1927 E=      -63.7631473300 steps=  269 RMS= 0.68546E-04 Markov E=    -66.83606907     t=      267.0
 GROUPROTATION> Rotating group NH2 by     110.5488827729187     
 GROUPROTATION> Rotating group CH2CH31 by     112.6967000941126     
Qu       1928 E=      -65.4411444835 steps=  216 RMS= 0.91269E-04 Markov E=    -66.83606907     t=      267.1
 GROUPROTATION> Rotating group COO by     94.17305511195137     
 GROUPROTATION> Rotating group NH2 by    -57.33903133674352     
 GROUPROTATION> Rotating group CH2CH31 by     82.82495530644758     
 GROUPROTATION> Rotating group CH2CH32 by     66.25750504985099     
 GROUPROTATION> Rotating group O2CH2CH3 by    -153.7931702254184     
Qu       1929 E=      -63.8645614525 steps=  234 RMS= 0.44100E-04 Markov E=    -66.83606907     t=      267.2
 GROUPROTATION> Rotating group COO by     87.80193076864694     
 GROUPROTATION> Rotating group NH2 by    -56.40301234440450     
 GROUPROTATION> Rotating group O2CH2CH3 by    -124.9487331495048     
Qu       1930 E=      -66.4590477478 steps=  302 RMS= 0.69494E-04 Markov E=    -66.83606907     t=      267.4
 GROUPROTATION> Rotating group CH2CH31 by     158.0430326437697     
 GROUPROTATION> Rotating group CH2CH32 by    -17.10555737401757     
Qu       1931 E=      -67.2887568278 steps=  238 RMS= 0.73557E-04 Markov E=    -66.45904775     t=      267.5
 GROUPROTATION> Rotating group COO by     122.3716304107026     
 GROUPROTATION> Rotating group NH2 by    -93.15525527163595     
 GROUPROTATION> Rotating group CH2CH31 by    -31.89085837937426     
 GROUPROTATION> Rotating group 2CH2CH3 by     171.5804671945423     
 GROUPROTATION> Rotating group O2CH2CH3 by     133.1764821595258     
Qu       1932 E=      -63.1317891326 steps=  406 RMS= 0.85482E-04 Markov E=    -67.28875683     t=      267.8
 GROUPROTATION> Rotating group COO by     68.52000297526504     
 GROUPROTATION> Rotating group NH2 by     171.9281513215078     
 GROUPROTATION> Rotating group AMIDE by    -11.45543890640221     
Qu       1933 E=      -66.7417248873 steps=  241 RMS= 0.62383E-04 Markov E=    -67.28875683     t=      267.9
 GROUPROTATION> Rotating group NH2 by    -132.2493822965548     
 GROUPROTATION> Rotating group CH2CH31 by    -86.52500730113235     
Qu       1934 E=      -65.3489758484 steps=  278 RMS= 0.39236E-04 Markov E=    -67.28875683     t=      268.1
 GROUPROTATION> Rotating group COO by     156.8956154754044     
 GROUPROTATION> Rotating group NH2 by     44.47582786128768     
 GROUPROTATION> Rotating group AMIDE by    -85.04725944107687     
 GROUPROTATION> Rotating group CH2CH32 by    -83.69054533311457     
 GROUPROTATION> Rotating group 2CH2CH3 by    -87.91417519407989     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.38253496504313     
Qu       1935 E=      -66.1356031291 steps=  278 RMS= 0.31994E-04 Markov E=    -65.34897585     t=      268.2
 GROUPROTATION> Rotating group COO by     137.5340607376534     
 GROUPROTATION> Rotating group NH2 by     61.35623333506915     
Qu       1936 E=      -66.1356026051 steps=  231 RMS= 0.84581E-04 Markov E=    -66.13560313     t=      268.3
 GROUPROTATION> Rotating group NH2 by     121.7876151721164     
Qu       1937 E=      -65.5405246684 steps=  227 RMS= 0.70971E-04 Markov E=    -66.13560261     t=      268.5
 GROUPROTATION> Rotating group COO by     102.2858279299728     
 GROUPROTATION> Rotating group NH2 by     114.1671804721145     
 GROUPROTATION> Rotating group CH2CH31 by    -152.7453830136374     
Qu       1938 E=      -67.1538362130 steps=  257 RMS= 0.80108E-04 Markov E=    -65.54052467     t=      268.6
 GROUPROTATION> Rotating group COO by     166.8715523875551     
 GROUPROTATION> Rotating group NH2 by     173.0296989755376     
 GROUPROTATION> Rotating group CH2CH31 by     96.64884843212894     
 GROUPROTATION> Rotating group CH2CH32 by     105.0896058470843     
Qu       1939 E=      -64.8838405908 steps=  232 RMS= 0.33553E-04 Markov E=    -67.15383621     t=      268.7
 GROUPROTATION> Rotating group COO by    -86.89768688262275     
 GROUPROTATION> Rotating group NH2 by     143.9776454566033     
 GROUPROTATION> Rotating group CH2CH32 by     129.4450309495460     
Qu       1940 E=      -67.2887564167 steps=  214 RMS= 0.99365E-04 Markov E=    -67.15383621     t=      268.9
 GROUPROTATION> Rotating group COO by    -142.1240002741531     
 GROUPROTATION> Rotating group AMIDE by     174.5044155290287     
Qu       1941 E=      -64.9976991536 steps=  227 RMS= 0.50412E-04 Markov E=    -67.28875642     t=      269.0
 GROUPROTATION> Rotating group AMIDE by    -37.36870337350076     
 GROUPROTATION> Rotating group CH2CH31 by    -165.6460392320978     
Qu       1942 E=      -65.0784130545 steps=  249 RMS= 0.57784E-04 Markov E=    -67.28875642     t=      269.1
 GROUPROTATION> Rotating group CH2CH31 by     56.01618105442240     
Qu       1943 E=      -67.2887572007 steps=  242 RMS= 0.52806E-04 Markov E=    -67.28875642     t=      269.3
 GROUPROTATION> Rotating group COO by    -99.15398759430130     
 GROUPROTATION> Rotating group 2CH2CH3 by    -134.1114553208434     
Qu       1944 E=      -63.1317880341 steps=  217 RMS= 0.96702E-04 Markov E=    -67.28875720     t=      269.4
 GROUPROTATION> Rotating group COO by     1.122448664872611     
 GROUPROTATION> Rotating group NH2 by    -81.11458199043199     
 GROUPROTATION> Rotating group 2CH2CH3 by     53.99081674055800     
Qu       1945 E=      -66.0781743495 steps=  270 RMS= 0.42043E-04 Markov E=    -67.28875720     t=      269.5
 GROUPROTATION> Rotating group NH2 by    -35.23060107589668     
 GROUPROTATION> Rotating group AMIDE by     143.4639867999607     
 GROUPROTATION> Rotating group CH2CH31 by    -69.77528090226456     
 GROUPROTATION> Rotating group CH2CH32 by     54.44166742286367     
Qu       1946 E=      -63.2830794798 steps=  283 RMS= 0.51360E-04 Markov E=    -66.07817435     t=      269.7
 GROUPROTATION> Rotating group COO by    -100.2309459506926     
 GROUPROTATION> Rotating group NH2 by    -178.9935041309442     
 GROUPROTATION> Rotating group CH2CH31 by     122.8928663342242     
 GROUPROTATION> Rotating group O2CH2CH3 by    -172.8523397791149     
Qu       1947 E=      -62.5913354691 steps=  264 RMS= 0.64758E-04 Markov E=    -66.07817435     t=      269.8
 GROUPROTATION> Rotating group COO by    -22.90610463757774     
 GROUPROTATION> Rotating group AMIDE by    -110.3054112271945     
 GROUPROTATION> Rotating group CH2CH31 by     111.3729991508625     
 GROUPROTATION> Rotating group O2CH2CH3 by    -90.70980716440805     
Qu       1948 E=      -63.6088824115 steps=  296 RMS= 0.40724E-04 Markov E=    -62.59133547     t=      270.0
 GROUPROTATION> Rotating group AMIDE by    -155.3020120410915     
 GROUPROTATION> Rotating group CH2CH32 by     71.52215554539141     
Qu       1949 E=      -63.4950863724 steps=  234 RMS= 0.58780E-04 Markov E=    -63.60888241     t=      270.1
 GROUPROTATION> Rotating group COO by     149.6205133163135     
 GROUPROTATION> Rotating group NH2 by    -130.7132126132678     
 GROUPROTATION> Rotating group CH2CH31 by     115.3243566309523     
 GROUPROTATION> Rotating group CH2CH32 by     158.5075434051941     
Qu       1950 E=      -65.8033268990 steps=  248 RMS= 0.50458E-04 Markov E=    -63.49508637     t=      270.3
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    -35.86738552339117     
 GROUPROTATION> Rotating group NH2 by    -44.58671090069416     
 GROUPROTATION> Rotating group CH2CH31 by    -22.68249515938565     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.846214228067225     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.64222159040568     
Qu       1951 E=      -65.8033268985 steps=  237 RMS= 0.95877E-04 Markov E=    -65.80332690     t=      270.4
 GROUPROTATION> Rotating group 2CH2CH3 by     3.045320901728554     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.22080724528525     
Qu       1952 E=      -65.8033268998 steps=  219 RMS= 0.16633E-04 Markov E=    -65.80332690     t=      270.5
 GROUPROTATION> Rotating group AMIDE by     146.9335362065653     
 GROUPROTATION> Rotating group CH2CH31 by     55.07756636893122     
 GROUPROTATION> Rotating group CH2CH32 by     165.1337686527172     
Qu       1953 E=      -64.4612849601 steps=  253 RMS= 0.62719E-04 Markov E=    -65.80332690     t=      270.7
 GROUPROTATION> Rotating group COO by     160.8431836456793     
 GROUPROTATION> Rotating group NH2 by     27.45003441355382     
 GROUPROTATION> Rotating group AMIDE by    0.1864392164346818     
 GROUPROTATION> Rotating group 2CH2CH3 by    -157.9303330590326     
Qu       1954 E=      -64.8377574390 steps=  310 RMS= 0.61986E-04 Markov E=    -65.80332690     t=      270.8
 GROUPROTATION> Rotating group NH2 by     12.61871541505952     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.75172862212384     
Qu       1955 E=      -65.8033268997 steps=  227 RMS= 0.36568E-04 Markov E=    -65.80332690     t=      271.0
 GROUPROTATION> Rotating group COO by     80.79640200296181     
 GROUPROTATION> Rotating group NH2 by    -107.8871996988107     
 GROUPROTATION> Rotating group CH2CH31 by    -165.2856052266724     
Qu       1956 E=      -64.6814488028 steps=  236 RMS= 0.59887E-04 Markov E=    -65.80332690     t=      271.1
 GROUPROTATION> Rotating group NH2 by    -10.94351224052293     
 GROUPROTATION> Rotating group CH2CH32 by    -19.27506841808953     
Qu       1957 E=      -65.8033268965 steps=  209 RMS= 0.19578E-04 Markov E=    -65.80332690     t=      271.2
 GROUPROTATION> Rotating group COO by    -50.80270548260462     
 GROUPROTATION> Rotating group NH2 by    -11.35457932656116     
 GROUPROTATION> Rotating group CH2CH32 by    -23.17746851095611     
Qu       1958 E=      -65.8033268997 steps=  231 RMS= 0.24677E-04 Markov E=    -65.80332690     t=      271.3
 GROUPROTATION> Rotating group NH2 by     148.5172836056570     
 GROUPROTATION> Rotating group CH2CH31 by     118.6401855109130     
 GROUPROTATION> Rotating group CH2CH32 by    -119.1600716789130     
 GROUPROTATION> Rotating group O2CH2CH3 by    -93.18842054707440     
Qu       1959 E=      -66.3446719096 steps=  232 RMS= 0.77941E-04 Markov E=    -65.80332690     t=      271.5
 GROUPROTATION> Rotating group AMIDE by     115.4170559708770     
 GROUPROTATION> Rotating group 2CH2CH3 by     164.7447451566418     
Qu       1960 E=      -60.1513137146 steps=  308 RMS= 0.98519E-04 Markov E=    -66.34467191     t=      271.7
 GROUPROTATION> Rotating group COO by    -107.5981165854004     
 GROUPROTATION> Rotating group NH2 by    -53.44614364745623     
 GROUPROTATION> Rotating group AMIDE by     90.08893089773939     
 GROUPROTATION> Rotating group CH2CH31 by    -58.30822839456388     
 GROUPROTATION> Rotating group O2CH2CH3 by    -85.07377974914472     
Qu       1961 E=      -64.5501259794 steps=  330 RMS= 0.79322E-04 Markov E=    -66.34467191     t=      271.8
 GROUPROTATION> Rotating group AMIDE by     120.4318106509201     
 GROUPROTATION> Rotating group CH2CH31 by     142.8886595433860     
 GROUPROTATION> Rotating group CH2CH32 by    -100.2016074100150     
 GROUPROTATION> Rotating group 2CH2CH3 by     61.34478036869183     
Qu       1962 E=      -63.6088828289 steps=  274 RMS= 0.52767E-04 Markov E=    -66.34467191     t=      272.0
 GROUPROTATION> Rotating group AMIDE by    -123.6358710658645     
 GROUPROTATION> Rotating group CH2CH32 by     80.06359228428495     
 GROUPROTATION> Rotating group 2CH2CH3 by    -31.28517772513469     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.4171997699328     
Qu       1963 E=      -62.5635818066 steps=  278 RMS= 0.93315E-04 Markov E=    -63.60888283     t=      272.2
 GROUPROTATION> Rotating group COO by     87.65197789241357     
 GROUPROTATION> Rotating group NH2 by    -92.24738907056673     
Qu       1964 E=      -63.5034204961 steps=  209 RMS= 0.68226E-04 Markov E=    -63.60888283     t=      272.3
 GROUPROTATION> Rotating group COO by     159.4348103049762     
 GROUPROTATION> Rotating group AMIDE by    -109.6110403135413     
 GROUPROTATION> Rotating group CH2CH31 by     154.7497966460656     
 GROUPROTATION> Rotating group CH2CH32 by     160.1458704988560     
Qu       1965 E=      -66.0394690490 steps=  264 RMS= 0.76273E-04 Markov E=    -63.50342050     t=      272.4
 GROUPROTATION> Rotating group COO by    -110.3261773490273     
 GROUPROTATION> Rotating group NH2 by    -154.0087850680538     
 GROUPROTATION> Rotating group AMIDE by     41.93904170618747     
Qu       1966 E=      -64.9982471884 steps=  225 RMS= 0.95447E-04 Markov E=    -66.03946905     t=      272.5
 GROUPROTATION> Rotating group COO by     170.1008312411660     
 GROUPROTATION> Rotating group NH2 by     170.5556680266628     
 GROUPROTATION> Rotating group CH2CH31 by     129.7777393476141     
Qu       1967 E=      -66.7964192778 steps=  226 RMS= 0.69763E-04 Markov E=    -66.03946905     t=      272.7
 GROUPROTATION> Rotating group COO by     57.13473412372137     
 GROUPROTATION> Rotating group CH2CH32 by    -35.81845421434561     
 GROUPROTATION> Rotating group O2CH2CH3 by     126.3088727869270     
Qu       1968 E=      -65.2723533589 steps=  233 RMS= 0.62356E-04 Markov E=    -66.79641928     t=      272.8
 GROUPROTATION> Rotating group COO by    0.9181451070025127     
 GROUPROTATION> Rotating group AMIDE by    -101.9808523492256     
 GROUPROTATION> Rotating group CH2CH32 by     14.50741511009633     
Qu       1969 E=      -65.0397020225 steps=  230 RMS= 0.71398E-04 Markov E=    -66.79641928     t=      272.9
 GROUPROTATION> Rotating group NH2 by     41.44620578609814     
Qu       1970 E=      -65.0397004968 steps=  193 RMS= 0.90924E-04 Markov E=    -65.03970202     t=      273.0
 GROUPROTATION> Rotating group NH2 by     24.90042586790388     
 GROUPROTATION> Rotating group O2CH2CH3 by    -5.760061049771483     
Qu       1971 E=      -65.0397020316 steps=  212 RMS= 0.55109E-04 Markov E=    -65.03970050     t=      273.2
 GROUPROTATION> Rotating group COO by    -103.6723637607138     
 GROUPROTATION> Rotating group NH2 by     113.7413829578537     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.6050677388886     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.193598362483283     
Qu       1972 E=      -62.1349354778 steps=  232 RMS= 0.88037E-04 Markov E=    -65.03970203     t=      273.3
 GROUPROTATION> Rotating group AMIDE by     38.97918167681516     
Qu       1973 E=      -65.0397020336 steps=  228 RMS= 0.33337E-04 Markov E=    -65.03970203     t=      273.4
 GROUPROTATION> Rotating group COO by     84.11438109736072     
 GROUPROTATION> Rotating group NH2 by     59.61326546150794     
 GROUPROTATION> Rotating group AMIDE by     25.60551856110353     
 GROUPROTATION> Rotating group CH2CH31 by     174.4002551257183     
 GROUPROTATION> Rotating group CH2CH32 by     19.42064397557603     
Qu       1974 E=      -61.5866570034 steps=  249 RMS= 0.29308E-04 Markov E=    -65.03970203     t=      273.5
 GROUPROTATION> Rotating group CH2CH32 by     17.90748967679628     
Qu       1975 E=      -65.0397020197 steps=  204 RMS= 0.91155E-04 Markov E=    -65.03970203     t=      273.7
 GROUPROTATION> Rotating group COO by     136.7449679420388     
 GROUPROTATION> Rotating group CH2CH32 by    -145.5473843524381     
 GROUPROTATION> Rotating group 2CH2CH3 by    -39.82954170238073     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.0492054438389     
Qu       1976 E=      -62.5224412486 steps=  212 RMS= 0.98586E-04 Markov E=    -65.03970202     t=      273.8
 GROUPROTATION> Rotating group COO by    -166.4750275383269     
 GROUPROTATION> Rotating group NH2 by     57.44985021402552     
 GROUPROTATION> Rotating group AMIDE by    -30.69879669005699     
 GROUPROTATION> Rotating group CH2CH31 by    -169.2307047330084     
Qu       1977 E=      -63.8008431723 steps=  244 RMS= 0.81002E-04 Markov E=    -65.03970202     t=      273.9
 GROUPROTATION> Rotating group NH2 by    -143.4862035966278     
 GROUPROTATION> Rotating group AMIDE by     125.0832674504602     
 GROUPROTATION> Rotating group 2CH2CH3 by     109.7394034273106     
Qu       1978 E=      -62.4798808465 steps=  240 RMS= 0.44034E-04 Markov E=    -65.03970202     t=      274.0
 GROUPROTATION> Rotating group COO by    -121.8691673064706     
 GROUPROTATION> Rotating group AMIDE by     116.2329381207697     
 GROUPROTATION> Rotating group CH2CH31 by     143.3523639856311     
 GROUPROTATION> Rotating group 2CH2CH3 by     27.66628316703685     
 GROUPROTATION> Rotating group O2CH2CH3 by     121.0821046454829     
Qu       1979 E=      -62.8131763084 steps=  235 RMS= 0.71497E-04 Markov E=    -65.03970202     t=      274.2
 GROUPROTATION> Rotating group COO by     86.24331800283204     
 GROUPROTATION> Rotating group AMIDE by     56.50880393625766     
 GROUPROTATION> Rotating group O2CH2CH3 by    -48.73738659551829     
Qu       1980 E=      -61.8569445235 steps=  296 RMS= 0.80869E-04 Markov E=    -62.81317631     t=      274.4
 GROUPROTATION> Rotating group NH2 by    -173.1430469315803     
 GROUPROTATION> Rotating group CH2CH32 by     132.7643491751295     
 GROUPROTATION> Rotating group 2CH2CH3 by    -173.3587023812816     
Qu       1981 E=      -58.4322963354 steps=  227 RMS= 0.59783E-04 Markov E=    -62.81317631     t=      274.5
 GROUPROTATION> Rotating group AMIDE by    -25.50802605560579     
 GROUPROTATION> Rotating group CH2CH31 by    -162.3082174652679     
 GROUPROTATION> Rotating group CH2CH32 by     23.86570047648528     
 GROUPROTATION> Rotating group 2CH2CH3 by    -27.52342268206508     
Qu       1982 E=      -64.4338668100 steps=  235 RMS= 0.96830E-04 Markov E=    -62.81317631     t=      274.6
 GROUPROTATION> Rotating group CH2CH31 by    -77.80623046954933     
 GROUPROTATION> Rotating group 2CH2CH3 by    -6.608922055742184     
Qu       1983 E=      -62.8131757008 steps=  215 RMS= 0.82493E-04 Markov E=    -64.43386681     t=      274.7
 GROUPROTATION> Rotating group COO by     166.4235545295843     
 GROUPROTATION> Rotating group NH2 by    -127.4803397378587     
 GROUPROTATION> Rotating group CH2CH32 by    -43.82964688116759     
 GROUPROTATION> Rotating group O2CH2CH3 by    -139.7557715108835     
Qu       1984 E=      -66.0394695234 steps=  231 RMS= 0.78003E-04 Markov E=    -64.43386681     t=      274.9
 GROUPROTATION> Rotating group COO by    -7.835789783937699     
 GROUPROTATION> Rotating group NH2 by    -106.2526799336355     
Qu       1985 E=      -64.9982471783 steps=  206 RMS= 0.80206E-04 Markov E=    -66.03946952     t=      275.0
 GROUPROTATION> Rotating group COO by     68.67442698491436     
 GROUPROTATION> Rotating group AMIDE by     54.91703434556217     
 GROUPROTATION> Rotating group CH2CH31 by    -40.01362832348942     
Qu       1986 E=      -66.0394695251 steps=  251 RMS= 0.31885E-04 Markov E=    -66.03946952     t=      275.1
 GROUPROTATION> Rotating group NH2 by    -162.2239064281248     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.94033147505689     
 GROUPROTATION> Rotating group O2CH2CH3 by    -142.7379750189099     
Qu       1987 E=      -62.2464361067 steps=  215 RMS= 0.43919E-04 Markov E=    -66.03946953     t=      275.2
 GROUPROTATION> Rotating group NH2 by     68.78484070088652     
 GROUPROTATION> Rotating group O2CH2CH3 by     161.9920300569592     
Qu       1988 E=      -65.3241907104 steps=  238 RMS= 0.54549E-04 Markov E=    -66.03946953     t=      275.4
 GROUPROTATION> Rotating group NH2 by    -20.56833595486774     
 GROUPROTATION> Rotating group AMIDE by    -176.4183499578544     
 GROUPROTATION> Rotating group 2CH2CH3 by     153.4147562222015     
Qu       1989 E=      -55.0996799302 steps=  216 RMS= 0.80323E-04 Markov E=    -65.32419071     t=      275.5
 GROUPROTATION> Rotating group NH2 by    -39.63510245855191     
 GROUPROTATION> Rotating group CH2CH31 by    -4.196627097632213     
 GROUPROTATION> Rotating group CH2CH32 by    -98.06220902387069     
Qu       1990 E=      -63.4628422092 steps=  225 RMS= 0.86766E-04 Markov E=    -65.32419071     t=      275.6
 GROUPROTATION> Rotating group AMIDE by     8.067055486740333     
 GROUPROTATION> Rotating group 2CH2CH3 by     79.40689842194170     
Qu       1991 E=      -61.4955401273 steps=  220 RMS= 0.84509E-04 Markov E=    -63.46284221     t=      275.7
 GROUPROTATION> Rotating group COO by     4.772608467016659     
 GROUPROTATION> Rotating group NH2 by    -79.97614529581365     
 GROUPROTATION> Rotating group CH2CH32 by    -65.11936249030695     
Qu       1992 E=      -62.4047244538 steps=  234 RMS= 0.65186E-04 Markov E=    -63.46284221     t=      275.9
 GROUPROTATION> Rotating group NH2 by    -91.17191862235187     
Qu       1993 E=      -62.9669893255 steps=  194 RMS= 0.93115E-04 Markov E=    -62.40472445     t=      276.0
 GROUPROTATION> Rotating group COO by     92.78892066060794     
 GROUPROTATION> Rotating group CH2CH31 by     170.1933856329221     
 GROUPROTATION> Rotating group O2CH2CH3 by     25.21707818894505     
Qu       1994 E=      -64.2604123974 steps=  257 RMS= 0.31764E-04 Markov E=    -62.96698933     t=      276.1
 GROUPROTATION> Rotating group COO by     16.35372533065595     
 GROUPROTATION> Rotating group NH2 by    -3.565671830516453     
 GROUPROTATION> Rotating group AMIDE by    0.8903018355967518     
 GROUPROTATION> Rotating group CH2CH31 by     154.0621704062341     
 GROUPROTATION> Rotating group CH2CH32 by     108.5677211348538     
Qu       1995 E=      -62.8131762024 steps=  222 RMS= 0.61231E-04 Markov E=    -64.26041240     t=      276.2
Qu       1996 E=      -64.2604123974 steps=    0 RMS= 0.31764E-04 Markov E=    -64.26041240     t=      276.2
 GROUPROTATION> Rotating group COO by     116.7427100262779     
 GROUPROTATION> Rotating group NH2 by     51.55360437487779     
Qu       1997 E=      -64.2604129950 steps=  230 RMS= 0.80721E-04 Markov E=    -64.26041240     t=      276.4
 GROUPROTATION> Rotating group COO by     162.5598416383190     
 GROUPROTATION> Rotating group NH2 by    -133.6273267728508     
 GROUPROTATION> Rotating group O2CH2CH3 by     108.6390144642903     
Qu       1998 E=      -66.4590477430 steps=  220 RMS= 0.78812E-04 Markov E=    -64.26041299     t=      276.5
 GROUPROTATION> Rotating group COO by    -150.4687189582783     
 GROUPROTATION> Rotating group AMIDE by    -156.2044701284976     
 GROUPROTATION> Rotating group 2CH2CH3 by     30.32794802244718     
Qu       1999 E=      -64.0952948098 steps=  223 RMS= 0.98653E-04 Markov E=    -66.45904774     t=      276.6
 GROUPROTATION> Rotating group COO by     170.9934483766619     
 GROUPROTATION> Rotating group AMIDE by     136.7664904447490     
 GROUPROTATION> Rotating group CH2CH31 by     106.4375831690038     
 GROUPROTATION> Rotating group 2CH2CH3 by     158.0460137291550     
Qu       2000 E=      -63.5034212827 steps=  318 RMS= 0.67655E-04 Markov E=    -66.45904774     t=      276.8
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    -11.59131516732088     
 GROUPROTATION> Rotating group AMIDE by    -75.77926304284874     
 GROUPROTATION> Rotating group CH2CH31 by     64.86572436110013     
 GROUPROTATION> Rotating group CH2CH32 by     137.4241406665171     
Qu       2001 E=      -63.6994901166 steps=  266 RMS= 0.81019E-04 Markov E=    -63.50342128     t=      277.0
 GROUPROTATION> Rotating group NH2 by    -40.11138207146010     
 GROUPROTATION> Rotating group AMIDE by     149.1989217669083     
 GROUPROTATION> Rotating group O2CH2CH3 by     78.23646309758426     
Qu       2002 E=      -65.8664061515 steps=  216 RMS= 0.57247E-04 Markov E=    -63.69949012     t=      277.1
 GROUPROTATION> Rotating group COO by     7.425810031737088     
 GROUPROTATION> Rotating group CH2CH31 by    -36.77610625257506     
Qu       2003 E=      -65.8664061845 steps=  219 RMS= 0.80038E-04 Markov E=    -65.86640615     t=      277.2
 GROUPROTATION> Rotating group O2CH2CH3 by     81.49860012981537     
Qu       2004 E=      -65.3241907273 steps=  229 RMS= 0.57605E-04 Markov E=    -65.86640618     t=      277.3
 GROUPROTATION> Rotating group 2CH2CH3 by    -130.2838964460437     
Qu       2005 E=      -64.5131599656 steps=  232 RMS= 0.56876E-04 Markov E=    -65.32419073     t=      277.5
 GROUPROTATION> Rotating group COO by    -93.36095817630913     
 GROUPROTATION> Rotating group NH2 by    -149.6031280861385     
 GROUPROTATION> Rotating group CH2CH31 by     58.53015704720283     
 GROUPROTATION> Rotating group 2CH2CH3 by     117.4941586416529     
Qu       2006 E=      -57.0993907974 steps=  239 RMS= 0.90331E-04 Markov E=    -65.32419073     t=      277.6
 GROUPROTATION> Rotating group COO by     79.06776718571017     
 GROUPROTATION> Rotating group CH2CH32 by     164.5346661147673     
Qu       2007 E=      -63.7262621105 steps=  228 RMS= 0.68002E-04 Markov E=    -65.32419073     t=      277.7
 GROUPROTATION> Rotating group COO by    -108.5235488051907     
 GROUPROTATION> Rotating group NH2 by     98.70062053425163     
 GROUPROTATION> Rotating group CH2CH32 by     175.6986969181025     
 GROUPROTATION> Rotating group O2CH2CH3 by     15.71139190129275     
Qu       2008 E=      -62.9669892558 steps=  218 RMS= 0.70064E-04 Markov E=    -65.32419073     t=      277.9
 GROUPROTATION> Rotating group NH2 by     146.0541044801338     
 GROUPROTATION> Rotating group CH2CH31 by    -65.21343875225001     
 GROUPROTATION> Rotating group 2CH2CH3 by    -89.35882879673545     
 GROUPROTATION> Rotating group O2CH2CH3 by    -42.81517264281133     
Qu       2009 E=      -64.1623805933 steps=  237 RMS= 0.25163E-04 Markov E=    -65.32419073     t=      278.0
 GROUPROTATION> Rotating group COO by     171.5320387345651     
 GROUPROTATION> Rotating group NH2 by     105.3683013508081     
 GROUPROTATION> Rotating group CH2CH32 by     152.5636999794359     
Qu       2010 E=      -64.0695957955 steps=  220 RMS= 0.88977E-04 Markov E=    -64.16238059     t=      278.1
 GROUPROTATION> Rotating group COO by    -38.97308671631054     
 GROUPROTATION> Rotating group NH2 by     33.11636711139329     
 GROUPROTATION> Rotating group AMIDE by    -148.2986658013645     
Qu       2011 E=      -60.2192712093 steps=  219 RMS= 0.51170E-04 Markov E=    -64.06959580     t=      278.2
 GROUPROTATION> Rotating group CH2CH32 by    -103.7860943889873     
Qu       2012 E=      -63.4205571451 steps=  201 RMS= 0.87239E-04 Markov E=    -64.06959580     t=      278.3
 GROUPROTATION> Rotating group COO by     169.6566271088795     
 GROUPROTATION> Rotating group AMIDE by     8.687885781748506     
 GROUPROTATION> Rotating group CH2CH31 by    -10.40486981234780     
 GROUPROTATION> Rotating group O2CH2CH3 by     130.2285172819086     
Qu       2013 E=      -66.3329556537 steps=  261 RMS= 0.74713E-04 Markov E=    -64.06959580     t=      278.5
 GROUPROTATION> Rotating group AMIDE by    -140.3743434894702     
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.68648720319736     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.0744244784537     
Qu       2014 E=      -62.4577738195 steps=  243 RMS= 0.84193E-04 Markov E=    -66.33295565     t=      278.6
 GROUPROTATION> Rotating group NH2 by    -57.14191000769864     
 GROUPROTATION> Rotating group AMIDE by    -98.47638392111112     
 GROUPROTATION> Rotating group O2CH2CH3 by    -52.48440612223347     
Qu       2015 E=      -65.3106668095 steps=  298 RMS= 0.57181E-04 Markov E=    -66.33295565     t=      278.8
 GROUPROTATION> Rotating group NH2 by     7.032229740376907     
 GROUPROTATION> Rotating group AMIDE by     140.6228301941578     
Qu       2016 E=      -67.0188035381 steps=  225 RMS= 0.75519E-04 Markov E=    -65.31066681     t=      278.9
 GROUPROTATION> Rotating group COO by     122.1247535876670     
 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=      -64.6257802869 steps=  321 RMS= 0.97962E-04 Markov E=    -67.01880354     t=      279.1
 GROUPROTATION> Rotating group AMIDE by     7.054482036083818     
 GROUPROTATION> Rotating group CH2CH31 by    -121.5800773006574     
 GROUPROTATION> Rotating group 2CH2CH3 by     103.1350787854709     
Qu       2018 E=      -65.2726343490 steps=  251 RMS= 0.92122E-04 Markov E=    -67.01880354     t=      279.2
 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=      -65.3106668098 steps=  283 RMS= 0.44394E-04 Markov E=    -67.01880354     t=      279.4
 GROUPROTATION> Rotating group COO by    -178.4398867222140     
 GROUPROTATION> Rotating group NH2 by    -39.35570426200355     
 GROUPROTATION> Rotating group CH2CH31 by    -99.13266803235183     
Qu       2020 E=      -67.7948991696 steps=  229 RMS= 0.64088E-04 Markov E=    -67.01880354     t=      279.5
 GROUPROTATION> Rotating group COO by     30.12622293021765     
 GROUPROTATION> Rotating group NH2 by     110.4202349397196     
 GROUPROTATION> Rotating group CH2CH32 by    -176.2635284851929     
Qu       2021 E=      -63.8951904312 steps=  265 RMS= 0.90186E-04 Markov E=    -67.79489917     t=      279.7
 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=      -60.2393388936 steps=  252 RMS= 0.65408E-04 Markov E=    -67.79489917     t=      279.8
 GROUPROTATION> Rotating group COO by     111.2913880737707     
 GROUPROTATION> Rotating group NH2 by     44.57002781891000     
 GROUPROTATION> Rotating group CH2CH32 by    -110.0226076643298     
Qu       2023 E=      -64.6721275920 steps=  226 RMS= 0.58703E-04 Markov E=    -67.79489917     t=      279.9
 GROUPROTATION> Rotating group COO by    -77.75918693911630     
 GROUPROTATION> Rotating group CH2CH31 by    -29.38244704551893     
Qu       2024 E=      -67.7948991700 steps=  237 RMS= 0.44697E-04 Markov E=    -67.79489917     t=      280.1
 GROUPROTATION> Rotating group NH2 by     100.3584399193584     
 GROUPROTATION> Rotating group 2CH2CH3 by    -59.78262843239936     
Qu       2025 E=      -67.1538358031 steps=  283 RMS= 0.65076E-04 Markov E=    -67.79489917     t=      280.2
 GROUPROTATION> Rotating group AMIDE by    -83.00667694660083     
 GROUPROTATION> Rotating group CH2CH32 by     106.2089790302140     
Qu       2026 E=      -66.7417246773 steps=  254 RMS= 0.96130E-04 Markov E=    -67.79489917     t=      280.4
 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=      -65.2726343502 steps=  351 RMS= 0.69268E-04 Markov E=    -67.79489917     t=      280.6
 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=      -68.3789789391 steps=  309 RMS= 0.69434E-04 Markov E=    -67.79489917     t=      280.8
 GROUPROTATION> Rotating group AMIDE by    -119.5277400197836     
 GROUPROTATION> Rotating group CH2CH31 by    -151.0976037214128     
 GROUPROTATION> Rotating group CH2CH32 by     29.49474787417153     
Qu       2029 E=      -65.1370375817 steps=  230 RMS= 0.51268E-04 Markov E=    -68.37897894     t=      280.9
 GROUPROTATION> Rotating group COO by    -108.7513274717882     
 GROUPROTATION> Rotating group CH2CH32 by     120.7327623994938     
 GROUPROTATION> Rotating group 2CH2CH3 by     100.7908024336768     
 GROUPROTATION> Rotating group O2CH2CH3 by    -98.40564286807412     
Qu       2030 E=      -63.8645618913 steps=  228 RMS= 0.78094E-04 Markov E=    -68.37897894     t=      281.0
 GROUPROTATION> Rotating group AMIDE by     79.31066408403927     
 GROUPROTATION> Rotating group CH2CH31 by    -119.5229988418861     
 GROUPROTATION> Rotating group CH2CH32 by    -39.09450245088434     
Qu       2031 E=      -67.5412845539 steps=  260 RMS= 0.46490E-04 Markov E=    -68.37897894     t=      281.2
 GROUPROTATION> Rotating group COO by    -103.0055633337127     
 GROUPROTATION> Rotating group AMIDE by    -6.422248346116937     
 GROUPROTATION> Rotating group CH2CH32 by     135.9688326652152     
Qu       2032 E=      -66.4590481319 steps=  242 RMS= 0.19037E-04 Markov E=    -67.54128455     t=      281.3
Qu       2033 E=      -66.4590481319 steps=    0 RMS= 0.19037E-04 Markov E=    -66.45904813     t=      281.3
 GROUPROTATION> Rotating group COO by    -131.0046847538409     
 GROUPROTATION> Rotating group NH2 by    -113.2564646247091     
Qu       2034 E=      -65.3489758489 steps=  277 RMS= 0.18217E-04 Markov E=    -66.45904813     t=      281.5
 GROUPROTATION> Rotating group NH2 by    -86.08990350890281     
 GROUPROTATION> Rotating group AMIDE by     179.8505948391205     
Qu       2035 E=      -63.0033168372 steps=  211 RMS= 0.73406E-04 Markov E=    -66.45904813     t=      281.6
 GROUPROTATION> Rotating group COO by     77.83898774018526     
 GROUPROTATION> Rotating group NH2 by     104.4525155221308     
 GROUPROTATION> Rotating group AMIDE by    -68.12915786120271     
 GROUPROTATION> Rotating group CH2CH31 by     103.1576296264506     
 GROUPROTATION> Rotating group CH2CH32 by     160.8634820871718     
 GROUPROTATION> Rotating group O2CH2CH3 by    -69.35705190760777     
Qu       2036 E=      -64.6721275995 steps=  301 RMS= 0.95668E-04 Markov E=    -66.45904813     t=      281.7
 GROUPROTATION> Rotating group COO by    -103.4012661043320     
 GROUPROTATION> Rotating group NH2 by    -48.89034770921479     
 GROUPROTATION> Rotating group CH2CH32 by     21.02434778926371     
 GROUPROTATION> Rotating group 2CH2CH3 by    -137.6567148666674     
 GROUPROTATION> Rotating group O2CH2CH3 by    -24.12467115950374     
Qu       2037 E=      -64.7664093658 steps=  307 RMS= 0.90372E-04 Markov E=    -66.45904813     t=      281.9
 GROUPROTATION> Rotating group CH2CH32 by    -54.42088299013061     
 GROUPROTATION> Rotating group 2CH2CH3 by     112.0358368353270     
Qu       2038 E=      -65.3177717375 steps=  286 RMS= 0.58465E-04 Markov E=    -66.45904813     t=      282.1
 GROUPROTATION> Rotating group COO by    -123.5511540717002     
 GROUPROTATION> Rotating group NH2 by    -58.36904079315019     
 GROUPROTATION> Rotating group AMIDE by     86.42115601853394     
 GROUPROTATION> Rotating group CH2CH32 by     61.25712122283612     
Qu       2039 E=      -66.4590477382 steps=  278 RMS= 0.92040E-04 Markov E=    -66.45904813     t=      282.2
 GROUPROTATION> Rotating group NH2 by    -179.1375153073691     
 GROUPROTATION> Rotating group AMIDE by     102.4159883908108     
 GROUPROTATION> Rotating group CH2CH32 by     109.2211331193173     
Qu       2040 E=      -65.6762864789 steps=  282 RMS= 0.37632E-04 Markov E=    -66.45904774     t=      282.4
 GROUPROTATION> Rotating group AMIDE by     99.13626858954703     
 GROUPROTATION> Rotating group O2CH2CH3 by    -147.3643336798641     
Qu       2041 E=      -61.8478007353 steps=  246 RMS= 0.66353E-04 Markov E=    -65.67628648     t=      282.5
 GROUPROTATION> Rotating group NH2 by     77.75561284792741     
Qu       2042 E=      -66.7792597197 steps=  245 RMS= 0.99505E-04 Markov E=    -65.67628648     t=      282.7
 GROUPROTATION> Rotating group NH2 by    -106.9494914323376     
 GROUPROTATION> Rotating group 2CH2CH3 by     130.7225278793964     
Qu       2043 E=      -61.4787355512 steps=  352 RMS= 0.84444E-04 Markov E=    -66.77925972     t=      282.9
 GROUPROTATION> Rotating group COO by     39.44112059040545     
 GROUPROTATION> Rotating group O2CH2CH3 by     29.39349890915198     
Qu       2044 E=      -66.7792600429 steps=  235 RMS= 0.48504E-04 Markov E=    -66.77925972     t=      283.0
 GROUPROTATION> Rotating group COO by     120.0286918080660     
 GROUPROTATION> Rotating group AMIDE by     89.12473786460504     
 GROUPROTATION> Rotating group CH2CH31 by    -117.0606191793711     
 GROUPROTATION> Rotating group CH2CH32 by    -105.9177001886174     
 GROUPROTATION> Rotating group O2CH2CH3 by    -10.43104668358131     
Qu       2045 E=      -65.1383475625 steps=  292 RMS= 0.86656E-04 Markov E=    -66.77926004     t=      283.2
 GROUPROTATION> Rotating group COO by     166.8051774946121     
 GROUPROTATION> Rotating group NH2 by    -36.27455988146330     
 GROUPROTATION> Rotating group CH2CH32 by     142.5012816534506     
 GROUPROTATION> Rotating group O2CH2CH3 by     110.5147755066425     
Qu       2046 E=      -66.4827170094 steps=  243 RMS= 0.62149E-04 Markov E=    -66.77926004     t=      283.3
 GROUPROTATION> Rotating group COO by    -179.9255385867065     
 GROUPROTATION> Rotating group NH2 by    -51.62131619014092     
 GROUPROTATION> Rotating group AMIDE by    -53.40934485459162     
Qu       2047 E=      -66.7792602439 steps=  239 RMS= 0.77341E-04 Markov E=    -66.77926004     t=      283.5
 GROUPROTATION> Rotating group COO by    -2.914224432556305     
 GROUPROTATION> Rotating group CH2CH31 by    -170.0266469078684     
 GROUPROTATION> Rotating group CH2CH32 by     136.3362367432225     
 GROUPROTATION> Rotating group 2CH2CH3 by     131.9052346355883     
Qu       2048 E=      -64.8377580827 steps=  364 RMS= 0.79581E-04 Markov E=    -66.77926024     t=      283.7
 GROUPROTATION> Rotating group NH2 by    -179.3024341447866     
 GROUPROTATION> Rotating group CH2CH32 by     40.05654278538678     
Qu       2049 E=      -65.6762869027 steps=  252 RMS= 0.14615E-04 Markov E=    -66.77926024     t=      283.8
 GROUPROTATION> Rotating group COO by     56.39495347868175     
 GROUPROTATION> Rotating group AMIDE by     165.0323375607110     
 GROUPROTATION> Rotating group CH2CH32 by     31.12819948427527     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.36349820758147     
Qu       2050 E=      -63.3829534038 steps=  283 RMS= 0.59710E-04 Markov E=    -65.67628690     t=      284.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -73.86834981436522     
 GROUPROTATION> Rotating group NH2 by     175.6240578673210     
 GROUPROTATION> Rotating group AMIDE by     2.270112691443700     
 GROUPROTATION> Rotating group CH2CH31 by    -89.40610447813326     
Qu       2051 E=      -66.9138847713 steps=  262 RMS= 0.64054E-04 Markov E=    -65.67628690     t=      284.1
 GROUPROTATION> Rotating group COO by     163.5643363071323     
 GROUPROTATION> Rotating group AMIDE by    -123.4882919743455     
Qu       2052 E=      -64.5501259800 steps=  225 RMS= 0.86031E-04 Markov E=    -66.91388477     t=      284.2
 GROUPROTATION> Rotating group COO by     35.67423875980118     
 GROUPROTATION> Rotating group NH2 by    -162.8333007211499     
Qu       2053 E=      -63.4099475029 steps=  212 RMS= 0.80857E-04 Markov E=    -64.55012598     t=      284.4
 GROUPROTATION> Rotating group CH2CH31 by    -28.07025221941547     
Qu       2054 E=      -63.4099476111 steps=  208 RMS= 0.51204E-04 Markov E=    -63.40994750     t=      284.5
 GROUPROTATION> Rotating group COO by     129.9610399604869     
 GROUPROTATION> Rotating group NH2 by     101.8808301228600     
Qu       2055 E=      -64.5501261832 steps=  195 RMS= 0.75235E-04 Markov E=    -63.40994761     t=      284.6
 GROUPROTATION> Rotating group COO by     54.52248203934979     
 GROUPROTATION> Rotating group NH2 by     61.60523389097114     
 GROUPROTATION> Rotating group CH2CH31 by    -142.7920481480606     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.96211857667885     
Qu       2056 E=      -61.6007551744 steps=  266 RMS= 0.97878E-04 Markov E=    -64.55012618     t=      284.7
 GROUPROTATION> Rotating group NH2 by    -35.85972668664380     
 GROUPROTATION> Rotating group AMIDE by     132.1278693903434     
 GROUPROTATION> Rotating group CH2CH31 by     132.9487154244941     
 GROUPROTATION> Rotating group 2CH2CH3 by    -177.5586640062172     
Qu       2057 E=      -62.1172544577 steps=  268 RMS= 0.72742E-04 Markov E=    -64.55012618     t=      284.9
 GROUPROTATION> Rotating group COO by    -27.33704488913180     
 GROUPROTATION> Rotating group NH2 by     11.99422543361122     
 GROUPROTATION> Rotating group CH2CH31 by    -73.85163288259093     
 GROUPROTATION> Rotating group 2CH2CH3 by    -150.1950545287092     
Qu       2058 E=      -66.0394695234 steps=  293 RMS= 0.85461E-04 Markov E=    -62.11725446     t=      285.1
 GROUPROTATION> Rotating group NH2 by     43.75922643430005     
 GROUPROTATION> Rotating group AMIDE by    -30.07377343128795     
 GROUPROTATION> Rotating group CH2CH32 by     90.19834947934453     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.38430706443010     
Qu       2059 E=      -67.5682017795 steps=  351 RMS= 0.95041E-04 Markov E=    -66.03946952     t=      285.3
 GROUPROTATION> Rotating group CH2CH32 by     49.09084586402740     
 GROUPROTATION> Rotating group 2CH2CH3 by    -50.31081126989775     
Qu       2060 E=      -64.8838409445 steps=  283 RMS= 0.82306E-04 Markov E=    -67.56820178     t=      285.4
 GROUPROTATION> Rotating group COO by     120.4322647736664     
Qu       2061 E=      -67.5682014381 steps=  215 RMS= 0.30744E-04 Markov E=    -67.56820178     t=      285.5
 GROUPROTATION> Rotating group NH2 by    -124.7523044722625     
 GROUPROTATION> Rotating group AMIDE by    -168.8398900252223     
 GROUPROTATION> Rotating group 2CH2CH3 by     15.47147621713552     
Qu       2062 E=      -64.0781692809 steps=  222 RMS= 0.82761E-04 Markov E=    -67.56820144     t=      285.7
 GROUPROTATION> Rotating group NH2 by    -37.80049319886878     
 GROUPROTATION> Rotating group CH2CH32 by    -59.09583451217769     
 GROUPROTATION> Rotating group 2CH2CH3 by     87.59180692501677     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.1089836490937     
Qu       2063 E=      -65.8664057728 steps=  266 RMS= 0.89466E-04 Markov E=    -67.56820144     t=      285.8
 GROUPROTATION> Rotating group COO by     14.58048206634332     
Qu       2064 E=      -65.8664060199 steps=  206 RMS= 0.59252E-04 Markov E=    -65.86640577     t=      285.9
 GROUPROTATION> Rotating group AMIDE by    -47.60251882508867     
 GROUPROTATION> Rotating group CH2CH32 by    -121.0320053941360     
 GROUPROTATION> Rotating group O2CH2CH3 by     176.7883603561891     
Qu       2065 E=      -60.1840866115 steps=  242 RMS= 0.53115E-04 Markov E=    -65.86640602     t=      286.1
 GROUPROTATION> Rotating group COO by     174.2505719231835     
 GROUPROTATION> Rotating group NH2 by    -55.27302508657345     
 GROUPROTATION> Rotating group AMIDE by    -73.84505486849207     
 GROUPROTATION> Rotating group CH2CH32 by    -15.41479735951636     
Qu       2066 E=      -65.8664061854 steps=  251 RMS= 0.47643E-04 Markov E=    -65.86640602     t=      286.2
 GROUPROTATION> Rotating group NH2 by     6.566047171613745     
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.38646831634045     
Qu       2067 E=      -66.0394695244 steps=  250 RMS= 0.55017E-04 Markov E=    -65.86640619     t=      286.3
 GROUPROTATION> Rotating group COO by     165.4476657519187     
 GROUPROTATION> Rotating group NH2 by     132.0010397985134     
 GROUPROTATION> Rotating group CH2CH32 by     48.06489204612522     
Qu       2068 E=      -65.6846336687 steps=  240 RMS= 0.96393E-04 Markov E=    -66.03946952     t=      286.5
 GROUPROTATION> Rotating group CH2CH31 by     138.4306202768724     
 GROUPROTATION> Rotating group 2CH2CH3 by     96.14243700710090     
 GROUPROTATION> Rotating group O2CH2CH3 by    -128.5129711569785     
Qu       2069 E=      -54.8098423828 steps=  237 RMS= 0.82206E-04 Markov E=    -65.68463367     t=      286.6
 GROUPROTATION> Rotating group COO by     129.1423225113417     
 GROUPROTATION> Rotating group NH2 by    -102.7315550897201     
 GROUPROTATION> Rotating group AMIDE by     58.21558700736904     
 GROUPROTATION> Rotating group CH2CH31 by    -174.3334447069138     
 GROUPROTATION> Rotating group CH2CH32 by    -46.65669278168200     
 GROUPROTATION> Rotating group 2CH2CH3 by     11.14483268600409     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.58402794156369     
Qu       2070 E=      -65.8042006600 steps=  294 RMS= 0.45845E-04 Markov E=    -65.68463367     t=      286.8
 GROUPROTATION> Rotating group NH2 by     62.06144805640024     
 GROUPROTATION> Rotating group CH2CH31 by     51.52618023686546     
 GROUPROTATION> Rotating group CH2CH32 by    -179.9065786606765     
 GROUPROTATION> Rotating group O2CH2CH3 by     1.659992811197091     
Qu       2071 E=      -63.3975213367 steps=  231 RMS= 0.41160E-04 Markov E=    -65.80420066     t=      286.9
 GROUPROTATION> Rotating group CH2CH32 by    -60.63833792358405     
Qu       2072 E=      -63.4950867119 steps=  239 RMS= 0.63411E-04 Markov E=    -63.39752134     t=      287.0
 GROUPROTATION> Rotating group COO by     163.9836380068940     
 GROUPROTATION> Rotating group NH2 by     173.1905176782685     
Qu       2073 E=      -62.8140201269 steps=  224 RMS= 0.79219E-04 Markov E=    -63.49508671     t=      287.2
 GROUPROTATION> Rotating group NH2 by    -156.2886811108771     
Qu       2074 E=      -63.4950863421 steps=  202 RMS= 0.27957E-04 Markov E=    -62.81402013     t=      287.3
 GROUPROTATION> Rotating group COO by     16.91389069674169     
 GROUPROTATION> Rotating group NH2 by     89.69429937277808     
 GROUPROTATION> Rotating group O2CH2CH3 by    -15.16887813961040     
Qu       2075 E=      -62.8140200430 steps=  218 RMS= 0.55225E-04 Markov E=    -63.49508634     t=      287.4
 GROUPROTATION> Rotating group COO by     53.40546837884993     
 GROUPROTATION> Rotating group NH2 by    -27.64818693400043     
 GROUPROTATION> Rotating group 2CH2CH3 by     73.56604783677176     
Qu       2076 E=      -62.5490127149 steps=  246 RMS= 0.58978E-04 Markov E=    -62.81402004     t=      287.5
 GROUPROTATION> Rotating group COO by     55.46169413182572     
 GROUPROTATION> Rotating group NH2 by    -67.20376494256567     
 GROUPROTATION> Rotating group 2CH2CH3 by    -37.82167953268964     
Qu       2077 E=      -63.4950863715 steps=  250 RMS= 0.72225E-04 Markov E=    -62.54901271     t=      287.7
 GROUPROTATION> Rotating group CH2CH31 by     177.3772291301156     
 GROUPROTATION> Rotating group O2CH2CH3 by     37.17089008476376     
Qu       2078 E=      -65.6846336698 steps=  289 RMS= 0.74615E-04 Markov E=    -63.49508637     t=      287.8
 GROUPROTATION> Rotating group NH2 by    -150.6408569312218     
 GROUPROTATION> Rotating group 2CH2CH3 by    -13.59282071697310     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.7507394897115     
Qu       2079 E=      -65.3241899761 steps=  214 RMS= 0.73562E-04 Markov E=    -65.68463367     t=      288.0
 GROUPROTATION> Rotating group CH2CH32 by     173.7752371631923     
 GROUPROTATION> Rotating group O2CH2CH3 by    -42.52430948389172     
Qu       2080 E=      -63.7262615207 steps=  265 RMS= 0.66133E-04 Markov E=    -65.32418998     t=      288.1
 GROUPROTATION> Rotating group CH2CH31 by     60.45115258641145     
 GROUPROTATION> Rotating group CH2CH32 by    -34.62100953389378     
Qu       2081 E=      -66.2238698975 steps=  252 RMS= 0.54448E-04 Markov E=    -65.32418998     t=      288.3
 GROUPROTATION> Rotating group COO by     46.06348083498895     
 GROUPROTATION> Rotating group CH2CH31 by     109.8777686342544     
Qu       2082 E=      -63.3091041381 steps=  228 RMS= 0.39273E-04 Markov E=    -66.22386990     t=      288.4
 GROUPROTATION> Rotating group COO by    -176.7312660247499     
 GROUPROTATION> Rotating group NH2 by    -130.1914170711036     
 GROUPROTATION> Rotating group CH2CH31 by     20.51398554054111     
 GROUPROTATION> Rotating group CH2CH32 by     113.1556203745824     
 GROUPROTATION> Rotating group O2CH2CH3 by    -11.77161417977789     
Qu       2083 E=      -60.3914342162 steps=  233 RMS= 0.64779E-04 Markov E=    -66.22386990     t=      288.5
 GROUPROTATION> Rotating group COO by    -104.7486159711135     
 GROUPROTATION> Rotating group NH2 by     71.55595665993022     
 GROUPROTATION> Rotating group AMIDE by    -62.82881346878002     
 GROUPROTATION> Rotating group CH2CH31 by    -12.93344962517281     
 GROUPROTATION> Rotating group CH2CH32 by    -72.66076003561595     
Qu       2084 E=      -64.2604129427 steps=  259 RMS= 0.97208E-04 Markov E=    -66.22386990     t=      288.7
 GROUPROTATION> Rotating group NH2 by     51.64278986725531     
 GROUPROTATION> Rotating group AMIDE by     25.45287858767429     
Qu       2085 E=      -66.2238697235 steps=  211 RMS= 0.78086E-04 Markov E=    -66.22386990     t=      288.8
 GROUPROTATION> Rotating group AMIDE by    -156.9747660686909     
 GROUPROTATION> Rotating group CH2CH31 by    -163.1509485133078     
 GROUPROTATION> Rotating group CH2CH32 by     128.3166135780474     
 GROUPROTATION> Rotating group 2CH2CH3 by     10.57041900385575     
 GROUPROTATION> Rotating group O2CH2CH3 by     161.1574389234078     
Qu       2086 E=      -63.4897247376 steps=  280 RMS= 0.73531E-04 Markov E=    -66.22386972     t=      288.9
 GROUPROTATION> Rotating group COO by     21.32562055695116     
 GROUPROTATION> Rotating group AMIDE by     110.9328283345515     
 GROUPROTATION> Rotating group CH2CH32 by     94.46016200892636     
 GROUPROTATION> Rotating group O2CH2CH3 by     131.0349808878971     
Qu       2087 E=      -67.5412845530 steps=  257 RMS= 0.73380E-04 Markov E=    -66.22386972     t=      289.1
 GROUPROTATION> Rotating group COO by    -149.2612427585141     
 GROUPROTATION> Rotating group NH2 by     166.8431924936689     
 GROUPROTATION> Rotating group AMIDE by     117.3400489408971     
 GROUPROTATION> Rotating group CH2CH31 by     32.67129033259857     
 GROUPROTATION> Rotating group CH2CH32 by    -10.55415525874594     
Qu       2088 E=      -67.1212040985 steps=  265 RMS= 0.47534E-04 Markov E=    -67.54128455     t=      289.2
 GROUPROTATION> Rotating group NH2 by    -124.2187490410906     
Qu       2089 E=      -67.5412848047 steps=  232 RMS= 0.73270E-04 Markov E=    -67.12120410     t=      289.4
 GROUPROTATION> Rotating group COO by    -162.2214298979573     
 GROUPROTATION> Rotating group NH2 by    -107.9385950985057     
 GROUPROTATION> Rotating group CH2CH32 by     107.6907593306778     
Qu       2090 E=      -65.3489758480 steps=  269 RMS= 0.60781E-04 Markov E=    -67.54128480     t=      289.5
 GROUPROTATION> Rotating group NH2 by     96.77867631784912     
 GROUPROTATION> Rotating group CH2CH31 by     132.2746029335507     
 GROUPROTATION> Rotating group CH2CH32 by     4.921143439378639     
 GROUPROTATION> Rotating group O2CH2CH3 by     133.1679690335515     
Qu       2091 E=      -65.2726343506 steps=  259 RMS= 0.52587E-04 Markov E=    -67.54128480     t=      289.7
 GROUPROTATION> Rotating group NH2 by    -172.2909962479521     
Qu       2092 E=      -66.4570583384 steps=  265 RMS= 0.71594E-04 Markov E=    -67.54128480     t=      289.8
 GROUPROTATION> Rotating group COO by    -100.8137509136417     
 GROUPROTATION> Rotating group CH2CH31 by    -119.8124334389530     
 GROUPROTATION> Rotating group 2CH2CH3 by    -77.05481603349718     
 GROUPROTATION> Rotating group O2CH2CH3 by     62.77766226113074     
Qu       2093 E=      -66.3207387388 steps=  267 RMS= 0.77048E-04 Markov E=    -66.45705834     t=      290.0
 GROUPROTATION> Rotating group COO by     69.44133384445529     
 GROUPROTATION> Rotating group NH2 by    -133.6421653803294     
 GROUPROTATION> Rotating group CH2CH32 by    -94.60281283465672     
Qu       2094 E=      -66.3909806441 steps=  236 RMS= 0.68404E-04 Markov E=    -66.32073874     t=      290.1
Qu       2095 E=      -66.3909806441 steps=    0 RMS= 0.68404E-04 Markov E=    -66.39098064     t=      290.1
 GROUPROTATION> Rotating group NH2 by     161.9636569788191     
 GROUPROTATION> Rotating group 2CH2CH3 by     44.60908991256191     
Qu       2096 E=      -65.6952066277 steps=  254 RMS= 0.47986E-04 Markov E=    -66.39098064     t=      290.2
 GROUPROTATION> Rotating group NH2 by    -131.9362888780681     
 GROUPROTATION> Rotating group CH2CH32 by     95.34640310338644     
 GROUPROTATION> Rotating group O2CH2CH3 by    -70.22244534599616     
Qu       2097 E=      -67.5682014681 steps=  296 RMS= 0.62286E-04 Markov E=    -66.39098064     t=      290.4
 GROUPROTATION> Rotating group NH2 by     137.1112526530948     
 GROUPROTATION> Rotating group AMIDE by    -124.2713178789941     
Qu       2098 E=      -65.3106663926 steps=  217 RMS= 0.63394E-04 Markov E=    -67.56820147     t=      290.5
 GROUPROTATION> Rotating group COO by    -126.2112375316135     
 GROUPROTATION> Rotating group NH2 by    -86.18488023934071     
 GROUPROTATION> Rotating group CH2CH32 by     171.5215466956830     
 GROUPROTATION> Rotating group 2CH2CH3 by    -44.96614218613009     
Qu       2099 E=      -65.6952070810 steps=  307 RMS= 0.71670E-04 Markov E=    -67.56820147     t=      290.7
Qu       2100 E=      -65.6952070810 steps=    0 RMS= 0.71670E-04 Markov E=    -65.69520708     t=      290.7
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    -96.62160667956640     
 GROUPROTATION> Rotating group CH2CH32 by    -124.8841179388608     
Qu       2101 E=      -63.6769181810 steps=  235 RMS= 0.24854E-04 Markov E=    -65.69520708     t=      290.9
 GROUPROTATION> Rotating group NH2 by    -174.0281729168661     
 GROUPROTATION> Rotating group CH2CH31 by    -33.91390127981665     
 GROUPROTATION> Rotating group CH2CH32 by     127.9176024441975     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.11692544007049     
Qu       2102 E=      -67.0188036963 steps=  266 RMS= 0.86182E-04 Markov E=    -65.69520708     t=      291.0
 GROUPROTATION> Rotating group COO by     118.4546975954347     
 GROUPROTATION> Rotating group CH2CH31 by     10.73692584846916     
Qu       2103 E=      -67.0188032110 steps=  228 RMS= 0.52047E-04 Markov E=    -67.01880370     t=      291.1
 GROUPROTATION> Rotating group NH2 by    -125.9479478643233     
 GROUPROTATION> Rotating group AMIDE by     124.6046884907954     
Qu       2104 E=      -65.2139286796 steps=  252 RMS= 0.51892E-04 Markov E=    -67.01880321     t=      291.3
 GROUPROTATION> Rotating group NH2 by     175.2639572482961     
 GROUPROTATION> Rotating group AMIDE by    -114.0007438342677     
 GROUPROTATION> Rotating group CH2CH31 by    -128.5585039959076     
 GROUPROTATION> Rotating group CH2CH32 by     98.68166477992133     
Qu       2105 E=      -66.7417248884 steps=  259 RMS= 0.23996E-04 Markov E=    -65.21392868     t=      291.4
 GROUPROTATION> Rotating group AMIDE by     177.1860105543603     
 GROUPROTATION> Rotating group 2CH2CH3 by     128.1947847285450     
Qu       2106 E=      -63.6088824118 steps=  240 RMS= 0.44696E-04 Markov E=    -66.74172489     t=      291.6
 GROUPROTATION> Rotating group NH2 by    -11.54287877192938     
 GROUPROTATION> Rotating group O2CH2CH3 by     111.4608780558871     
Qu       2107 E=      -65.4411444865 steps=  258 RMS= 0.64453E-04 Markov E=    -66.74172489     t=      291.7
 GROUPROTATION> Rotating group COO by     82.55659027758620     
 GROUPROTATION> Rotating group CH2CH32 by     145.0425444376298     
Qu       2108 E=      -64.6721266740 steps=  214 RMS= 0.51892E-04 Markov E=    -66.74172489     t=      291.8
Qu       2109 E=      -64.6721266740 steps=    0 RMS= 0.51892E-04 Markov E=    -64.67212667     t=      291.8
 GROUPROTATION> Rotating group AMIDE by    -123.6737336993069     
 GROUPROTATION> Rotating group CH2CH31 by     107.6275440829179     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.41432760675831     
Qu       2110 E=      -64.6455799390 steps=  255 RMS= 0.74962E-04 Markov E=    -64.67212667     t=      292.0
 GROUPROTATION> Rotating group COO by    -66.82641751237871     
 GROUPROTATION> Rotating group CH2CH32 by    -115.0608365405045     
 GROUPROTATION> Rotating group 2CH2CH3 by    -141.8477308755109     
Qu       2111 E=      -60.5224201258 steps=  249 RMS= 0.54049E-04 Markov E=    -64.64557994     t=      292.1
 GROUPROTATION> Rotating group COO by    -4.252375020884704     
 GROUPROTATION> Rotating group NH2 by     125.8541670186413     
 GROUPROTATION> Rotating group AMIDE by     92.49709385839111     
 GROUPROTATION> Rotating group CH2CH31 by    -72.18843592874367     
 GROUPROTATION> Rotating group CH2CH32 by     152.8535791456421     
 GROUPROTATION> Rotating group O2CH2CH3 by    -159.2959231696438     
Qu       2112 E=      -64.6758857511 steps=  255 RMS= 0.83317E-04 Markov E=    -64.64557994     t=      292.3
 GROUPROTATION> Rotating group NH2 by    -13.88263596207506     
 GROUPROTATION> Rotating group CH2CH31 by     98.69332392514553     
 GROUPROTATION> Rotating group CH2CH32 by     179.6043743250744     
Qu       2113 E=      -63.4205573540 steps=  248 RMS= 0.27279E-04 Markov E=    -64.67588575     t=      292.4
 GROUPROTATION> Rotating group NH2 by     104.2348736455279     
 GROUPROTATION> Rotating group AMIDE by    -29.79402729215714     
 GROUPROTATION> Rotating group CH2CH31 by    -29.62025911593867     
 GROUPROTATION> Rotating group CH2CH32 by     34.93401017714705     
 GROUPROTATION> Rotating group O2CH2CH3 by     116.9390124196618     
Qu       2114 E=      -66.9138844090 steps=  268 RMS= 0.50706E-04 Markov E=    -63.42055735     t=      292.5
 GROUPROTATION> Rotating group COO by    -46.59720205601645     
 GROUPROTATION> Rotating group CH2CH32 by    -74.58491002379732     
 GROUPROTATION> Rotating group 2CH2CH3 by    -70.80992633348228     
Qu       2115 E=      -65.0784126200 steps=  301 RMS= 0.52184E-04 Markov E=    -66.91388441     t=      292.7
 GROUPROTATION> Rotating group COO by    -33.55539054732128     
 GROUPROTATION> Rotating group NH2 by    -135.7456932849838     
 GROUPROTATION> Rotating group AMIDE by     157.3384741036516     
 GROUPROTATION> Rotating group O2CH2CH3 by     34.88428789402382     
Qu       2116 E=      -63.4099475168 steps=  244 RMS= 0.69105E-04 Markov E=    -66.91388441     t=      292.9
 GROUPROTATION> Rotating group NH2 by    -3.124019413005765     
 GROUPROTATION> Rotating group AMIDE by    -6.673389415492483     
 GROUPROTATION> Rotating group CH2CH32 by    -120.1848634463332     
Qu       2117 E=      -64.8838403088 steps=  217 RMS= 0.60628E-04 Markov E=    -66.91388441     t=      293.0
 GROUPROTATION> Rotating group COO by    -117.4612960116089     
 GROUPROTATION> Rotating group NH2 by     75.25264171097803     
 GROUPROTATION> Rotating group CH2CH31 by     78.83015602978607     
Qu       2118 E=      -66.3446719114 steps=  302 RMS= 0.92070E-04 Markov E=    -66.91388441     t=      293.1
 GROUPROTATION> Rotating group NH2 by    -136.7691153733080     
 GROUPROTATION> Rotating group AMIDE by    -56.85003460813689     
 GROUPROTATION> Rotating group CH2CH31 by    -15.10097724333358     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.38785550346235     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.1478867223941     
Qu       2119 E=      -63.1477040172 steps=  231 RMS= 0.30845E-04 Markov E=    -66.34467191     t=      293.3
 GROUPROTATION> Rotating group COO by    -131.7931270120345     
 GROUPROTATION> Rotating group NH2 by    -82.65952213305010     
 GROUPROTATION> Rotating group CH2CH31 by    -89.44747301798836     
 GROUPROTATION> Rotating group CH2CH32 by    -72.63224929247407     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.88631814726576     
Qu       2120 E=      -66.9138844087 steps=  276 RMS= 0.59024E-04 Markov E=    -66.34467191     t=      293.4
 GROUPROTATION> Rotating group COO by    -158.3894751860467     
 GROUPROTATION> Rotating group NH2 by    -174.1755869240432     
 GROUPROTATION> Rotating group CH2CH31 by     78.64850946559952     
 GROUPROTATION> Rotating group 2CH2CH3 by     137.6652493902494     
Qu       2121 E=      -66.2312667621 steps=  292 RMS= 0.43278E-04 Markov E=    -66.91388441     t=      293.6
 GROUPROTATION> Rotating group COO by     107.9583184400462     
 GROUPROTATION> Rotating group NH2 by    -97.87075269176052     
 GROUPROTATION> Rotating group AMIDE by     159.0807159647923     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.9932005529361     
Qu       2122 E=      -63.3626541275 steps=  254 RMS= 0.75694E-04 Markov E=    -66.23126676     t=      293.7
 GROUPROTATION> Rotating group COO by     132.0284989818056     
 GROUPROTATION> Rotating group AMIDE by     100.5034168255883     
 GROUPROTATION> Rotating group CH2CH31 by     171.0504081236831     
 GROUPROTATION> Rotating group CH2CH32 by    -30.11270890084777     
Qu       2123 E=      -62.7461278406 steps=  270 RMS= 0.93191E-04 Markov E=    -66.23126676     t=      293.9
 GROUPROTATION> Rotating group COO by    -69.24875846041184     
 GROUPROTATION> Rotating group CH2CH31 by     19.93525664777334     
Qu       2124 E=      -66.2312666201 steps=  218 RMS= 0.66012E-04 Markov E=    -66.23126676     t=      294.0
 GROUPROTATION> Rotating group COO by     46.78809205820694     
 GROUPROTATION> Rotating group AMIDE by     73.24659926825422     
 GROUPROTATION> Rotating group CH2CH31 by    -150.7021167657841     
 GROUPROTATION> Rotating group CH2CH32 by     143.0315606395307     
Qu       2125 E=      -64.6670866425 steps=  251 RMS= 0.55692E-04 Markov E=    -66.23126662     t=      294.2
 GROUPROTATION> Rotating group COO by     115.6637105416961     
 GROUPROTATION> Rotating group NH2 by     172.6221961586637     
 GROUPROTATION> Rotating group AMIDE by    -119.3861903233566     
 GROUPROTATION> Rotating group 2CH2CH3 by     126.3066532436749     
Qu       2126 E=      -60.0198771710 steps=  229 RMS= 0.60487E-04 Markov E=    -66.23126662     t=      294.3
 GROUPROTATION> Rotating group COO by     154.6269830444649     
 GROUPROTATION> Rotating group NH2 by    -139.2776492788454     
 GROUPROTATION> Rotating group AMIDE by     11.58630777560097     
 GROUPROTATION> Rotating group CH2CH31 by    -6.548537934627094     
 GROUPROTATION> Rotating group CH2CH32 by     148.7466424223761     
 GROUPROTATION> Rotating group 2CH2CH3 by    -171.6036959994359     
Qu       2127 E=      -64.2293071231 steps=  339 RMS= 0.91158E-04 Markov E=    -66.23126662     t=      294.5
 GROUPROTATION> Rotating group CH2CH31 by     34.46529289761980     
 GROUPROTATION> Rotating group 2CH2CH3 by    -158.5595991694283     
 GROUPROTATION> Rotating group O2CH2CH3 by    -148.2661255095149     
Qu       2128 E=      -62.0822205387 steps=  246 RMS= 0.58705E-04 Markov E=    -66.23126662     t=      294.6
 GROUPROTATION> Rotating group COO by     130.3835259594064     
 GROUPROTATION> Rotating group CH2CH31 by     150.0398608381528     
 GROUPROTATION> Rotating group CH2CH32 by    -172.0150491365702     
 GROUPROTATION> Rotating group O2CH2CH3 by     65.79300471590024     
Qu       2129 E=      -64.6257803899 steps=  244 RMS= 0.25799E-04 Markov E=    -66.23126662     t=      294.8
 GROUPROTATION> Rotating group NH2 by    -138.0429848898513     
 GROUPROTATION> Rotating group CH2CH32 by    -111.4452537782852     
Qu       2130 E=      -64.0464198181 steps=  222 RMS= 0.67532E-04 Markov E=    -64.62578039     t=      294.9
 GROUPROTATION> Rotating group COO by    -37.97358080661865     
 GROUPROTATION> Rotating group NH2 by     45.86584873980443     
 GROUPROTATION> Rotating group AMIDE by    -104.6163741194049     
 GROUPROTATION> Rotating group CH2CH31 by     48.14273280547246     
Qu       2131 E=      -63.6845024569 steps=  332 RMS= 0.60140E-04 Markov E=    -64.04641982     t=      295.1
 GROUPROTATION> Rotating group NH2 by    -15.41802961886713     
 GROUPROTATION> Rotating group 2CH2CH3 by     55.86273243716789     
Qu       2132 E=      -65.2902156358 steps=  234 RMS= 0.55327E-04 Markov E=    -64.04641982     t=      295.2
 GROUPROTATION> Rotating group COO by    -8.364178384204346     
 GROUPROTATION> Rotating group NH2 by    -9.948068220522375     
 GROUPROTATION> Rotating group AMIDE by    -15.30725665690865     
 GROUPROTATION> Rotating group CH2CH32 by    -178.4139253936147     
 GROUPROTATION> Rotating group O2CH2CH3 by    -16.33585357487668     
Qu       2133 E=      -63.3975209576 steps=  250 RMS= 0.53370E-04 Markov E=    -65.29021564     t=      295.3
 GROUPROTATION> Rotating group NH2 by     146.2773200751958     
 GROUPROTATION> Rotating group 2CH2CH3 by     169.8562206905090     
Qu       2134 E=      -64.0051121041 steps=  317 RMS= 0.59614E-04 Markov E=    -63.39752096     t=      295.5
 GROUPROTATION> Rotating group COO by    -92.39673599295398     
 GROUPROTATION> Rotating group CH2CH32 by    -104.4718204744610     
Qu       2135 E=      -66.0781743495 steps=  242 RMS= 0.29676E-04 Markov E=    -64.00511210     t=      295.7
 GROUPROTATION> Rotating group CH2CH31 by    -44.90756386478633     
 GROUPROTATION> Rotating group O2CH2CH3 by    -157.1976302172360     
Qu       2136 E=      -63.2302653898 steps=  255 RMS= 0.73522E-04 Markov E=    -66.07817435     t=      295.8
 GROUPROTATION> Rotating group CH2CH31 by    -159.3307120959713     
 GROUPROTATION> Rotating group CH2CH32 by     41.21339064541806     
 GROUPROTATION> Rotating group O2CH2CH3 by     46.88623138875153     
Qu       2137 E=      -65.3489762911 steps=  266 RMS= 0.36142E-04 Markov E=    -66.07817435     t=      296.0
 GROUPROTATION> Rotating group NH2 by    -57.76316866765886     
 GROUPROTATION> Rotating group CH2CH31 by     127.0581065271129     
Qu       2138 E=      -63.9212277660 steps=  236 RMS= 0.53396E-04 Markov E=    -66.07817435     t=      296.1
 GROUPROTATION> Rotating group NH2 by    -5.405029876296954     
 GROUPROTATION> Rotating group CH2CH32 by     117.9293327252500     
 GROUPROTATION> Rotating group 2CH2CH3 by     28.40469113495558     
Qu       2139 E=      -64.0051125606 steps=  244 RMS= 0.78498E-04 Markov E=    -66.07817435     t=      296.2
 GROUPROTATION> Rotating group COO by     57.18895229936216     
 GROUPROTATION> Rotating group NH2 by     43.42280059032989     
 GROUPROTATION> Rotating group CH2CH31 by     127.5177845663562     
 GROUPROTATION> Rotating group CH2CH32 by     115.7572216498674     
Qu       2140 E=      -65.6778331656 steps=  216 RMS= 0.56365E-04 Markov E=    -66.07817435     t=      296.3
 GROUPROTATION> Rotating group COO by     73.61326386251952     
 GROUPROTATION> Rotating group NH2 by    -133.9114940995688     
 GROUPROTATION> Rotating group CH2CH31 by     16.09290512246696     
 GROUPROTATION> Rotating group CH2CH32 by     75.76936361877175     
Qu       2141 E=      -67.0188036192 steps=  231 RMS= 0.46571E-04 Markov E=    -65.67783317     t=      296.5
 GROUPROTATION> Rotating group AMIDE by     34.68606847289141     
 GROUPROTATION> Rotating group CH2CH31 by     26.84150987676575     
Qu       2142 E=      -67.0188026149 steps=  222 RMS= 0.95569E-04 Markov E=    -67.01880362     t=      296.6
 GROUPROTATION> Rotating group NH2 by    -88.59553105763889     
 GROUPROTATION> Rotating group AMIDE by    -165.8627799101678     
 GROUPROTATION> Rotating group CH2CH31 by    -40.76603890189202     
 GROUPROTATION> Rotating group 2CH2CH3 by    -149.1371738639374     
 GROUPROTATION> Rotating group O2CH2CH3 by     82.67696524374595     
Qu       2143 E=      -60.9494743251 steps=  279 RMS= 0.98505E-04 Markov E=    -67.01880261     t=      296.8
 GROUPROTATION> Rotating group COO by   -0.2107725433239893     
 GROUPROTATION> Rotating group NH2 by     128.1470076877417     
 GROUPROTATION> Rotating group AMIDE by     67.44759399950404     
 GROUPROTATION> Rotating group O2CH2CH3 by    -179.8772475144349     
Qu       2144 E=      -60.2192715530 steps=  246 RMS= 0.75479E-04 Markov E=    -67.01880261     t=      296.9
 GROUPROTATION> Rotating group COO by    -143.6054259692121     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.1590756314620     
Qu       2145 E=      -64.1190714212 steps=  224 RMS= 0.70051E-04 Markov E=    -67.01880261     t=      297.0
 GROUPROTATION> Rotating group NH2 by     134.3119807379012     
 GROUPROTATION> Rotating group CH2CH31 by     97.89637446517904     
Qu       2146 E=      -66.4570582783 steps=  213 RMS= 0.61293E-04 Markov E=    -67.01880261     t=      297.1
 GROUPROTATION> Rotating group COO by    -52.94966516589072     
 GROUPROTATION> Rotating group NH2 by     26.00989631560186     
 GROUPROTATION> Rotating group AMIDE by     55.12064058130843     
 GROUPROTATION> Rotating group CH2CH32 by     163.9514715997107     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.5487962250114     
Qu       2147 E=      -62.5174145975 steps=  284 RMS= 0.46523E-04 Markov E=    -67.01880261     t=      297.3
 GROUPROTATION> Rotating group NH2 by     102.6110211968822     
 GROUPROTATION> Rotating group CH2CH32 by    -132.6583394249702     
 GROUPROTATION> Rotating group 2CH2CH3 by     34.78536072625278     
Qu       2148 E=      -65.6952070618 steps=  230 RMS= 0.82707E-04 Markov E=    -67.01880261     t=      297.4
 GROUPROTATION> Rotating group NH2 by     170.5129948527643     
 GROUPROTATION> Rotating group CH2CH31 by    -62.97523463429476     
 GROUPROTATION> Rotating group O2CH2CH3 by     74.85227344202538     
Qu       2149 E=      -66.0394695231 steps=  331 RMS= 0.88479E-04 Markov E=    -65.69520706     t=      297.6
Qu       2150 E=      -66.0394695231 steps=    0 RMS= 0.88479E-04 Markov E=    -66.03946952     t=      297.6
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 CH2CH31 by     24.75994339815097     
 GROUPROTATION> Rotating group CH2CH32 by     60.83075357732609     
 GROUPROTATION> Rotating group O2CH2CH3 by     47.63474655976672     
Qu       2151 E=      -65.8664061648 steps=  229 RMS= 0.88813E-04 Markov E=    -66.03946952     t=      297.7
 GROUPROTATION> Rotating group CH2CH31 by     29.78636439375031     
 GROUPROTATION> Rotating group 2CH2CH3 by     145.0337842262094     
 GROUPROTATION> Rotating group O2CH2CH3 by    -132.0836126809708     
Qu       2152 E=      -62.8242400162 steps=  342 RMS= 0.63864E-04 Markov E=    -65.86640616     t=      297.9
 GROUPROTATION> Rotating group COO by    -155.7757935993833     
 GROUPROTATION> Rotating group NH2 by    -110.7770619436287     
 GROUPROTATION> Rotating group CH2CH32 by    -77.96194191947852     
 GROUPROTATION> Rotating group 2CH2CH3 by     138.3870188530617     
Qu       2153 E=      -58.9681140798 steps=  341 RMS= 0.79232E-04 Markov E=    -65.86640616     t=      298.2
Qu       2154 E=      -65.8664061648 steps=    0 RMS= 0.88813E-04 Markov E=    -65.86640616     t=      298.2
Qu       2155 E=      -65.8664061648 steps=    0 RMS= 0.88813E-04 Markov E=    -65.86640616     t=      298.2
 GROUPROTATION> Rotating group COO by     108.0782854258062     
 GROUPROTATION> Rotating group NH2 by     100.1322340908029     
Qu       2156 E=      -65.3581768203 steps=  211 RMS= 0.95563E-04 Markov E=    -65.86640616     t=      298.3
 GROUPROTATION> Rotating group NH2 by     61.32011965532257     
 GROUPROTATION> Rotating group AMIDE by     24.80065932178537     
 GROUPROTATION> Rotating group CH2CH32 by     166.5842846452226     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.529963782865929     
 GROUPROTATION> Rotating group O2CH2CH3 by    -78.89660158715347     
Qu       2157 E=      -65.2549827285 steps=  266 RMS= 0.51979E-04 Markov E=    -65.35817682     t=      298.4
 GROUPROTATION> Rotating group COO by     100.2633652877521     
 GROUPROTATION> Rotating group NH2 by    -140.2669569824772     
Qu       2158 E=      -65.8033261510 steps=  217 RMS= 0.98512E-04 Markov E=    -65.25498273     t=      298.6
 GROUPROTATION> Rotating group 2CH2CH3 by     119.5440117023418     
Qu       2159 E=      -64.8377580832 steps=  257 RMS= 0.64756E-04 Markov E=    -65.80332615     t=      298.7
 GROUPROTATION> Rotating group CH2CH31 by    -162.6851506197523     
Qu       2160 E=      -63.1707417628 steps=  226 RMS= 0.20856E-04 Markov E=    -64.83775808     t=      298.8
 GROUPROTATION> Rotating group NH2 by     10.30118736627907     
 GROUPROTATION> Rotating group CH2CH31 by    -86.91423439218846     
 GROUPROTATION> Rotating group 2CH2CH3 by     18.00869762521758     
 GROUPROTATION> Rotating group O2CH2CH3 by    -108.4511415570439     
Qu       2161 E=      -63.1707417580 steps=  392 RMS= 0.89361E-04 Markov E=    -64.83775808     t=      299.1
 GROUPROTATION> Rotating group AMIDE by     8.541364963814928     
 GROUPROTATION> Rotating group O2CH2CH3 by     43.44112919023593     
Qu       2162 E=      -64.8377580387 steps=  259 RMS= 0.88868E-04 Markov E=    -64.83775808     t=      299.2
 GROUPROTATION> Rotating group COO by     64.20780754839808     
 GROUPROTATION> Rotating group AMIDE by     114.8244413610449     
 GROUPROTATION> Rotating group CH2CH32 by    -121.7264641471967     
 GROUPROTATION> Rotating group O2CH2CH3 by     165.2637412819260     
Qu       2163 E=      -55.0996799751 steps=  252 RMS= 0.49116E-04 Markov E=    -64.83775804     t=      299.4
 GROUPROTATION> Rotating group COO by    -98.36839253741503     
 GROUPROTATION> Rotating group CH2CH31 by     113.1995717962967     
 GROUPROTATION> Rotating group CH2CH32 by    -65.03847611527146     
Qu       2164 E=      -64.9426963785 steps=  264 RMS= 0.37114E-04 Markov E=    -64.83775804     t=      299.5
 GROUPROTATION> Rotating group COO by     110.8120207627306     
 GROUPROTATION> Rotating group NH2 by     129.5905810092194     
 GROUPROTATION> Rotating group AMIDE by   -0.9272440474695109     
Qu       2165 E=      -64.2293076004 steps=  208 RMS= 0.71200E-04 Markov E=    -64.94269638     t=      299.6
 GROUPROTATION> Rotating group NH2 by     142.5604322488764     
 GROUPROTATION> Rotating group AMIDE by    -178.4200961054690     
Qu       2166 E=      -62.8397946062 steps=  207 RMS= 0.73590E-04 Markov E=    -64.94269638     t=      299.7
 GROUPROTATION> Rotating group COO by    -24.89647710300567     
 GROUPROTATION> Rotating group NH2 by    -166.4767229240264     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.9529171643583     
 GROUPROTATION> Rotating group O2CH2CH3 by    -178.5950590713078     
Qu       2167 E=      -64.0695957945 steps=  428 RMS= 0.86405E-04 Markov E=    -64.94269638     t=      300.0
 GROUPROTATION> Rotating group COO by     29.31801393739706     
 GROUPROTATION> Rotating group NH2 by    -24.42426177722411     
 GROUPROTATION> Rotating group CH2CH31 by     117.2464149639541     
 GROUPROTATION> Rotating group CH2CH32 by    -8.651483500549956     
 GROUPROTATION> Rotating group 2CH2CH3 by    -49.76461133656500     
Qu       2168 E=      -63.1968285681 steps=  243 RMS= 0.86154E-04 Markov E=    -64.06959579     t=      300.2
 GROUPROTATION> Rotating group COO by     86.59415238445264     
 GROUPROTATION> Rotating group NH2 by    -43.42208512357392     
 GROUPROTATION> Rotating group AMIDE by    -84.39528313853052     
 GROUPROTATION> Rotating group CH2CH31 by    -152.7587102606510     
 GROUPROTATION> Rotating group 2CH2CH3 by    -32.05110994734984     
Qu       2169 E=      -61.0781953754 steps=  359 RMS= 0.82777E-04 Markov E=    -64.06959579     t=      300.4
 GROUPROTATION> Rotating group COO by    -115.2519081173003     
Qu       2170 E=      -64.0695959648 steps=  217 RMS= 0.73173E-04 Markov E=    -64.06959579     t=      300.5
 GROUPROTATION> Rotating group COO by     42.53980328493092     
 GROUPROTATION> Rotating group NH2 by     160.0052332159726     
 GROUPROTATION> Rotating group AMIDE by     172.2399758759706     
 GROUPROTATION> Rotating group CH2CH31 by    -43.51122444557733     
Qu       2171 E=      -61.2422417386 steps=  234 RMS= 0.87430E-04 Markov E=    -64.06959596     t=      300.6
 GROUPROTATION> Rotating group COO by    -52.43019536719130     
 GROUPROTATION> Rotating group NH2 by     159.2383731313832     
 GROUPROTATION> Rotating group AMIDE by    -114.0618344831702     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.36500868985413     
Qu       2172 E=      -61.3818129202 steps=  229 RMS= 0.71030E-04 Markov E=    -64.06959596     t=      300.7
 GROUPROTATION> Rotating group COO by     137.1319043510769     
 GROUPROTATION> Rotating group NH2 by    -179.3526284158604     
 GROUPROTATION> Rotating group CH2CH31 by    -125.4924578055683     
Qu       2173 E=      -65.4174786382 steps=  227 RMS= 0.86397E-04 Markov E=    -64.06959596     t=      300.9
 GROUPROTATION> Rotating group CH2CH32 by     49.50879686109418     
 GROUPROTATION> Rotating group 2CH2CH3 by    -155.3503816156346     
Qu       2174 E=      -63.4218532374 steps=  286 RMS= 0.64430E-04 Markov E=    -65.41747864     t=      301.0
 GROUPROTATION> Rotating group NH2 by     107.6736739363018     
 GROUPROTATION> Rotating group CH2CH32 by     77.69256096140799     
 GROUPROTATION> Rotating group O2CH2CH3 by     85.61434574643216     
Qu       2175 E=      -63.8951904324 steps=  337 RMS= 0.51029E-04 Markov E=    -63.42185324     t=      301.2
 GROUPROTATION> Rotating group COO by     99.47210547698560     
 GROUPROTATION> Rotating group NH2 by    -73.15514585665349     
 GROUPROTATION> Rotating group AMIDE by     149.0712694582751     
 GROUPROTATION> Rotating group CH2CH31 by     74.37005272343961     
 GROUPROTATION> Rotating group 2CH2CH3 by     114.5998193769939     
Qu       2176 E=      -61.6007553878 steps=  291 RMS= 0.49451E-04 Markov E=    -63.89519043     t=      301.4
 GROUPROTATION> Rotating group NH2 by    -21.79911463314662     
 GROUPROTATION> Rotating group AMIDE by    -147.3419842957245     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.8636635532477     
Qu       2177 E=      -60.4342370316 steps=  320 RMS= 0.83644E-04 Markov E=    -63.89519043     t=      301.6
 GROUPROTATION> Rotating group COO by    -124.4499762996878     
 GROUPROTATION> Rotating group CH2CH31 by    -164.5505506389792     
Qu       2178 E=      -65.6952070815 steps=  243 RMS= 0.87296E-04 Markov E=    -63.89519043     t=      301.7
 GROUPROTATION> Rotating group NH2 by    -145.6392827600738     
 GROUPROTATION> Rotating group AMIDE by     165.2123415920479     
 GROUPROTATION> Rotating group CH2CH32 by    -71.82256307757592     
 GROUPROTATION> Rotating group O2CH2CH3 by    -24.47449710343240     
Qu       2179 E=      -62.9239232149 steps=  236 RMS= 0.55296E-04 Markov E=    -65.69520708     t=      301.8
 GROUPROTATION> Rotating group COO by    -69.02814678914271     
 GROUPROTATION> Rotating group NH2 by     1.283422695468239     
 GROUPROTATION> Rotating group AMIDE by     56.51714915972304     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.31057830392588     
Qu       2180 E=      -63.9245539351 steps=  268 RMS= 0.57502E-04 Markov E=    -65.69520708     t=      302.0
 GROUPROTATION> Rotating group 2CH2CH3 by     98.43108154215946     
 GROUPROTATION> Rotating group O2CH2CH3 by     47.64046781422326     
Qu       2181 E=      -64.9982474975 steps=  219 RMS= 0.76591E-04 Markov E=    -65.69520708     t=      302.1
 GROUPROTATION> Rotating group O2CH2CH3 by     85.71239646587345     
Qu       2182 E=      -64.7141321007 steps=  235 RMS= 0.40678E-04 Markov E=    -64.99824750     t=      302.3
 GROUPROTATION> Rotating group COO by    -153.0170311974775     
 GROUPROTATION> Rotating group NH2 by     33.19250555466575     
 GROUPROTATION> Rotating group CH2CH32 by     120.3222056292290     
 GROUPROTATION> Rotating group O2CH2CH3 by    -94.83942691688708     
Qu       2183 E=      -64.6670860264 steps=  286 RMS= 0.71023E-04 Markov E=    -64.71413210     t=      302.4
 GROUPROTATION> Rotating group COO by     42.28773590811258     
 GROUPROTATION> Rotating group NH2 by   -0.6013026324301762     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.9639392210970     
Qu       2184 E=      -63.6824726560 steps=  244 RMS= 0.88891E-04 Markov E=    -64.66708603     t=      302.5
 GROUPROTATION> Rotating group COO by    -142.4898518558219     
 GROUPROTATION> Rotating group NH2 by    -148.3918482516110     
Qu       2185 E=      -65.2549830848 steps=  212 RMS= 0.71418E-04 Markov E=    -64.66708603     t=      302.7
 GROUPROTATION> Rotating group NH2 by     119.6338571292626     
 GROUPROTATION> Rotating group AMIDE by    -102.2899623967706     
Qu       2186 E=      -62.4577737774 steps=  231 RMS= 0.91788E-04 Markov E=    -65.25498308     t=      302.8
 GROUPROTATION> Rotating group COO by     57.97193742563736     
 GROUPROTATION> Rotating group NH2 by    -24.04077423470660     
 GROUPROTATION> Rotating group CH2CH32 by    -34.23680079321077     
Qu       2187 E=      -65.2549830968 steps=  234 RMS= 0.57279E-04 Markov E=    -65.25498308     t=      302.9
 GROUPROTATION> Rotating group COO by     24.37667740311150     
 GROUPROTATION> Rotating group NH2 by     44.45283557859009     
 GROUPROTATION> Rotating group AMIDE by     116.9574781701788     
Qu       2188 E=      -63.6023667091 steps=  269 RMS= 0.70361E-04 Markov E=    -65.25498310     t=      303.1
 GROUPROTATION> Rotating group AMIDE by     17.80910258500565     
 GROUPROTATION> Rotating group CH2CH31 by    -97.39857650665604     
 GROUPROTATION> Rotating group 2CH2CH3 by     173.2013452507751     
Qu       2189 E=      -62.4739146513 steps=  280 RMS= 0.72447E-04 Markov E=    -65.25498310     t=      303.2
 GROUPROTATION> Rotating group NH2 by    -99.37442954289688     
 GROUPROTATION> Rotating group AMIDE by     17.35273597974164     
Qu       2190 E=      -63.1707417511 steps=  224 RMS= 0.33111E-04 Markov E=    -62.47391465     t=      303.4
 GROUPROTATION> Rotating group COO by     163.4187764481181     
 GROUPROTATION> Rotating group NH2 by     28.07882598131919     
 GROUPROTATION> Rotating group AMIDE by     129.2829910514764     
 GROUPROTATION> Rotating group 2CH2CH3 by    -79.87958347165319     
 GROUPROTATION> Rotating group O2CH2CH3 by    -47.12711420149972     
Qu       2191 E=      -63.5824014682 steps=  285 RMS= 0.69122E-04 Markov E=    -63.17074175     t=      303.5
 GROUPROTATION> Rotating group COO by    -162.7640922818507     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.883548619599448     
Qu       2192 E=      -63.5824020521 steps=  213 RMS= 0.66201E-04 Markov E=    -63.58240147     t=      303.6
 GROUPROTATION> Rotating group COO by     21.15953968562316     
Qu       2193 E=      -63.5824018410 steps=  201 RMS= 0.73845E-04 Markov E=    -63.58240205     t=      303.8
 GROUPROTATION> Rotating group COO by     126.6657852387467     
 GROUPROTATION> Rotating group NH2 by    -75.75100421608447     
 GROUPROTATION> Rotating group AMIDE by     138.8644270429915     
 GROUPROTATION> Rotating group CH2CH31 by   -0.8672270378037417     
Qu       2194 E=      -64.6814479570 steps=  221 RMS= 0.97608E-04 Markov E=    -63.58240184     t=      303.9
 GROUPROTATION> Rotating group NH2 by     22.72421429724645     
 GROUPROTATION> Rotating group AMIDE by     154.5093482527065     
 GROUPROTATION> Rotating group O2CH2CH3 by    -68.99180810232734     
Qu       2195 E=      -64.9480474560 steps=  260 RMS= 0.75328E-04 Markov E=    -64.68144796     t=      304.0
 GROUPROTATION> Rotating group COO by     15.85262158925472     
 GROUPROTATION> Rotating group AMIDE by     175.9903863090372     
 GROUPROTATION> Rotating group O2CH2CH3 by    -28.40775892913634     
Qu       2196 E=      -67.1538358037 steps=  241 RMS= 0.57150E-04 Markov E=    -64.94804746     t=      304.2
 GROUPROTATION> Rotating group COO by     95.53728098999206     
 GROUPROTATION> Rotating group CH2CH32 by     168.5429576474178     
Qu       2197 E=      -66.0781743494 steps=  250 RMS= 0.50388E-04 Markov E=    -67.15383580     t=      304.3
 GROUPROTATION> Rotating group COO by    -163.4594198607391     
 GROUPROTATION> Rotating group CH2CH31 by     101.1980322829116     
Qu       2198 E=      -66.3329556910 steps=  220 RMS= 0.55368E-04 Markov E=    -67.15383580     t=      304.4
 GROUPROTATION> Rotating group AMIDE by     86.37725608198518     
 GROUPROTATION> Rotating group CH2CH31 by    -46.25401519802544     
Qu       2199 E=      -66.3207391325 steps=  248 RMS= 0.80181E-04 Markov E=    -66.33295569     t=      304.6
Qu       2200 E=      -66.3207391325 steps=    0 RMS= 0.80181E-04 Markov E=    -66.32073913     t=      304.6
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 NH2 by    -24.82484730239245     
 GROUPROTATION> Rotating group CH2CH32 by    -110.3110534213515     
Qu       2201 E=      -65.6952070807 steps=  219 RMS= 0.75163E-04 Markov E=    -66.32073913     t=      304.7
 GROUPROTATION> Rotating group NH2 by     132.9762782354726     
 GROUPROTATION> Rotating group AMIDE by     108.9739185974460     
Qu       2202 E=      -64.5501264301 steps=  259 RMS= 0.26652E-04 Markov E=    -65.69520708     t=      304.9
 GROUPROTATION> Rotating group COO by    -132.1057469216207     
 GROUPROTATION> Rotating group CH2CH31 by     154.9062847969599     
 GROUPROTATION> Rotating group CH2CH32 by     147.7567353935743     
 GROUPROTATION> Rotating group 2CH2CH3 by     148.8917962997381     
 GROUPROTATION> Rotating group O2CH2CH3 by    -74.09604421993241     
Qu       2203 E=      -65.2742609583 steps=  300 RMS= 0.57777E-04 Markov E=    -65.69520708     t=      305.0
 GROUPROTATION> Rotating group NH2 by    -137.8224051154533     
 GROUPROTATION> Rotating group CH2CH31 by    -14.40513518861091     
 GROUPROTATION> Rotating group CH2CH32 by    -29.35130143675559     
 GROUPROTATION> Rotating group 2CH2CH3 by    -165.6539363317846     
Qu       2204 E=      -64.2293071287 steps=  306 RMS= 0.58366E-04 Markov E=    -65.27426096     t=      305.2
 GROUPROTATION> Rotating group NH2 by     157.2854896916050     
 GROUPROTATION> Rotating group CH2CH31 by    -114.1134277167290     
 GROUPROTATION> Rotating group 2CH2CH3 by    -173.6668681437056     
Qu       2205 E=      -64.8377574349 steps=  299 RMS= 0.63964E-04 Markov E=    -65.27426096     t=      305.4
 GROUPROTATION> Rotating group COO by    -114.5933917602562     
 GROUPROTATION> Rotating group CH2CH31 by    -88.08066325825605     
 GROUPROTATION> Rotating group 2CH2CH3 by     124.7060407802726     
Qu       2206 E=      -68.3789792763 steps=  238 RMS= 0.41070E-04 Markov E=    -64.83775743     t=      305.5
 GROUPROTATION> Rotating group COO by     2.400973079783206     
 GROUPROTATION> Rotating group NH2 by    -21.35857086590550     
 GROUPROTATION> Rotating group CH2CH31 by     165.5375978660491     
 GROUPROTATION> Rotating group CH2CH32 by    -112.6321476542339     
Qu       2207 E=      -66.9138847057 steps=  212 RMS= 0.85988E-04 Markov E=    -68.37897928     t=      305.6
 GROUPROTATION> Rotating group COO by    -101.0088418631923     
 GROUPROTATION> Rotating group AMIDE by     172.6773751733349     
 GROUPROTATION> Rotating group CH2CH32 by    -22.37271584609498     
 GROUPROTATION> Rotating group O2CH2CH3 by    -92.69313062903356     
Qu       2208 E=      -62.0722776265 steps=  284 RMS= 0.51921E-04 Markov E=    -68.37897928     t=      305.8
 GROUPROTATION> Rotating group COO by    -177.1318781948634     
 GROUPROTATION> Rotating group NH2 by     108.8130313892617     
 GROUPROTATION> Rotating group CH2CH31 by    -134.5286847207661     
 GROUPROTATION> Rotating group 2CH2CH3 by    -143.5424795727969     
 GROUPROTATION> Rotating group O2CH2CH3 by    -118.8850921412973     
Qu       2209 E=      -59.1161414382 steps=  213 RMS= 0.58036E-04 Markov E=    -68.37897928     t=      305.9
 GROUPROTATION> Rotating group NH2 by    -70.53762878876840     
 GROUPROTATION> Rotating group AMIDE by     53.61123025707902     
 GROUPROTATION> Rotating group CH2CH31 by    0.2250080773210872     
 GROUPROTATION> Rotating group CH2CH32 by     165.5119444839499     
Qu       2210 E=      -66.0781743494 steps=  264 RMS= 0.62365E-04 Markov E=    -68.37897928     t=      306.1
 GROUPROTATION> Rotating group NH2 by    -41.99198927572281     
 GROUPROTATION> Rotating group AMIDE by    -137.8800973117217     
 GROUPROTATION> Rotating group CH2CH31 by     82.02225852185326     
Qu       2211 E=      -61.4272935833 steps=  226 RMS= 0.72379E-04 Markov E=    -66.07817435     t=      306.2
 GROUPROTATION> Rotating group COO by     89.39224828256823     
 GROUPROTATION> Rotating group NH2 by    -22.25400675523024     
 GROUPROTATION> Rotating group CH2CH31 by     131.6813735294845     
 GROUPROTATION> Rotating group O2CH2CH3 by    -51.56565192772629     
Qu       2212 E=      -63.8570471319 steps=  279 RMS= 0.72453E-04 Markov E=    -66.07817435     t=      306.3
 GROUPROTATION> Rotating group COO by    -101.2935053641355     
 GROUPROTATION> Rotating group CH2CH31 by     83.02395462881761     
 GROUPROTATION> Rotating group CH2CH32 by    -123.5169554373316     
 GROUPROTATION> Rotating group 2CH2CH3 by    -105.7993683376786     
Qu       2213 E=      -62.0213111449 steps=  280 RMS= 0.86478E-04 Markov E=    -63.85704713     t=      306.5
 GROUPROTATION> Rotating group NH2 by    -56.05821395652747     
 GROUPROTATION> Rotating group AMIDE by     160.2995128038051     
Qu       2214 E=      -59.9170494075 steps=  220 RMS= 0.64754E-04 Markov E=    -62.02131114     t=      306.6
 GROUPROTATION> Rotating group NH2 by    -56.22750843182121     
 GROUPROTATION> Rotating group CH2CH32 by    -27.80323344878635     
 GROUPROTATION> Rotating group 2CH2CH3 by    -141.4045489960046     
 GROUPROTATION> Rotating group O2CH2CH3 by     38.72420440007348     
Qu       2215 E=      -64.6814488869 steps=  224 RMS= 0.20943E-04 Markov E=    -62.02131114     t=      306.7
 GROUPROTATION> Rotating group COO by    -55.55191244762783     
 GROUPROTATION> Rotating group AMIDE by    -84.38862646360339     
 GROUPROTATION> Rotating group CH2CH32 by    -167.6092352127484     
 GROUPROTATION> Rotating group 2CH2CH3 by     100.4924140607418     
Qu       2216 E=      -60.4342376768 steps=  309 RMS= 0.70422E-04 Markov E=    -64.68144889     t=      306.9
 GROUPROTATION> Rotating group CH2CH31 by     178.5524895123004     
Qu       2217 E=      -64.6670866332 steps=  217 RMS= 0.47532E-04 Markov E=    -64.68144889     t=      307.0
 GROUPROTATION> Rotating group NH2 by    -97.67595089648155     
 GROUPROTATION> Rotating group AMIDE by     40.13171938052943     
 GROUPROTATION> Rotating group CH2CH32 by     64.64382371467578     
 GROUPROTATION> Rotating group 2CH2CH3 by     92.36312207218185     
Qu       2218 E=      -63.7864179401 steps=  273 RMS= 0.69993E-04 Markov E=    -64.66708663     t=      307.2
 GROUPROTATION> Rotating group COO by    -94.52404662366331     
 GROUPROTATION> Rotating group AMIDE by    -37.78254121956280     
Qu       2219 E=      -63.7864178470 steps=  245 RMS= 0.82210E-04 Markov E=    -63.78641794     t=      307.3
 GROUPROTATION> Rotating group NH2 by     73.71515253200050     
 GROUPROTATION> Rotating group AMIDE by    -15.68760690779519     
 GROUPROTATION> Rotating group CH2CH32 by    -66.91110888625056     
Qu       2220 E=      -64.6670859734 steps=  236 RMS= 0.99609E-04 Markov E=    -63.78641785     t=      307.5
 GROUPROTATION> Rotating group COO by    -60.93283301440359     
 GROUPROTATION> Rotating group CH2CH31 by    -92.21420176425966     
 GROUPROTATION> Rotating group CH2CH32 by    -1.830499658910924     
Qu       2221 E=      -64.6814478732 steps=  223 RMS= 0.90993E-04 Markov E=    -64.66708597     t=      307.6
 GROUPROTATION> Rotating group COO by     29.22525060179677     
 GROUPROTATION> Rotating group CH2CH32 by    -77.33497490080153     
 GROUPROTATION> Rotating group 2CH2CH3 by    -35.36595869830003     
Qu       2222 E=      -62.7461278421 steps=  284 RMS= 0.55251E-04 Markov E=    -64.68144787     t=      307.8
 GROUPROTATION> Rotating group AMIDE by    -110.1620209476029     
 GROUPROTATION> Rotating group 2CH2CH3 by    -74.11159890751117     
Qu       2223 E=      -64.9480474556 steps=  260 RMS= 0.43239E-04 Markov E=    -64.68144787     t=      307.9
 GROUPROTATION> Rotating group NH2 by    -151.2444362109182     
Qu       2224 E=      -66.1531487278 steps=  210 RMS= 0.50168E-04 Markov E=    -64.94804746     t=      308.0
 GROUPROTATION> Rotating group COO by     132.2981573269005     
 GROUPROTATION> Rotating group NH2 by     105.4802004267963     
 GROUPROTATION> Rotating group CH2CH31 by    -20.89613962583816     
 GROUPROTATION> Rotating group CH2CH32 by     58.66540368566520     
 GROUPROTATION> Rotating group 2CH2CH3 by     9.356185014977640     
Qu       2225 E=      -63.8848401744 steps=  239 RMS= 0.86568E-04 Markov E=    -66.15314873     t=      308.2
 GROUPROTATION> Rotating group COO by    -65.60521384380122     
 GROUPROTATION> Rotating group CH2CH31 by     145.4735206633983     
Qu       2226 E=      -61.6970950149 steps=  211 RMS= 0.90335E-04 Markov E=    -63.88484017     t=      308.3
 GROUPROTATION> Rotating group NH2 by    -161.9166468049681     
Qu       2227 E=      -62.9239230793 steps=  194 RMS= 0.36238E-04 Markov E=    -61.69709501     t=      308.4
 GROUPROTATION> Rotating group NH2 by     45.93830660213184     
 GROUPROTATION> Rotating group CH2CH32 by    -170.2360197380303     
 GROUPROTATION> Rotating group 2CH2CH3 by    -108.7517148168754     
Qu       2228 E=      -64.6455800579 steps=  312 RMS= 0.90682E-04 Markov E=    -62.92392308     t=      308.6
 GROUPROTATION> Rotating group NH2 by     71.43690843933676     
 GROUPROTATION> Rotating group AMIDE by     54.03336470036357     
 GROUPROTATION> Rotating group 2CH2CH3 by    -122.3547258555301     
Qu       2229 E=      -60.2416089200 steps=  222 RMS= 0.89698E-04 Markov E=    -64.64558006     t=      308.7
 GROUPROTATION> Rotating group COO by     139.4732076465684     
 GROUPROTATION> Rotating group NH2 by    -85.97305257056806     
 GROUPROTATION> Rotating group CH2CH32 by     103.1654406886971     
 GROUPROTATION> Rotating group O2CH2CH3 by     73.20623278923378     
Qu       2230 E=      -63.4897247366 steps=  263 RMS= 0.72257E-04 Markov E=    -64.64558006     t=      308.8
 GROUPROTATION> Rotating group COO by    -23.58985730177387     
 GROUPROTATION> Rotating group AMIDE by     83.72337125567888     
 GROUPROTATION> Rotating group CH2CH32 by    -45.46636384815770     
 GROUPROTATION> Rotating group 2CH2CH3 by     176.6933747790600     
 GROUPROTATION> Rotating group O2CH2CH3 by    0.3355850512751424     
Qu       2231 E=      -64.8377574382 steps=  318 RMS= 0.80521E-04 Markov E=    -63.48972474     t=      309.0
 GROUPROTATION> Rotating group COO by     2.294064499566169     
 GROUPROTATION> Rotating group NH2 by    -74.97500159494606     
 GROUPROTATION> Rotating group CH2CH32 by     101.9268427565838     
Qu       2232 E=      -61.7358410797 steps=  256 RMS= 0.48960E-04 Markov E=    -64.83775744     t=      309.2
 GROUPROTATION> Rotating group COO by     112.3953970648876     
Qu       2233 E=      -64.8377580824 steps=  219 RMS= 0.87228E-04 Markov E=    -64.83775744     t=      309.3
 GROUPROTATION> Rotating group AMIDE by     18.17068232860475     
 GROUPROTATION> Rotating group CH2CH32 by    -105.3864508336364     
 GROUPROTATION> Rotating group 2CH2CH3 by     111.7963041265052     
 GROUPROTATION> Rotating group O2CH2CH3 by     9.351045639262519     
Qu       2234 E=      -66.9138847713 steps=  260 RMS= 0.52706E-04 Markov E=    -64.83775808     t=      309.4
 GROUPROTATION> Rotating group COO by    -28.96425726950088     
 GROUPROTATION> Rotating group CH2CH31 by    -164.0135093442166     
 GROUPROTATION> Rotating group CH2CH32 by    -102.9628460147145     
 GROUPROTATION> Rotating group 2CH2CH3 by    -113.4765636320641     
Qu       2235 E=      -63.1317890257 steps=  241 RMS= 0.95675E-04 Markov E=    -66.91388477     t=      309.6
 GROUPROTATION> Rotating group COO by    -76.68584521307540     
 GROUPROTATION> Rotating group NH2 by     13.48723618850046     
 GROUPROTATION> Rotating group AMIDE by    -143.2653773532306     
 GROUPROTATION> Rotating group CH2CH31 by     24.38713942467546     
 GROUPROTATION> Rotating group 2CH2CH3 by    -1.949931899748547     
Qu       2236 E=      -64.5501264287 steps=  227 RMS= 0.85877E-04 Markov E=    -66.91388477     t=      309.7
 GROUPROTATION> Rotating group COO by    -64.39613119909093     
 GROUPROTATION> Rotating group NH2 by    -84.26377097664292     
 GROUPROTATION> Rotating group AMIDE by    -3.002643747808822     
Qu       2237 E=      -65.6778332485 steps=  219 RMS= 0.94639E-04 Markov E=    -66.91388477     t=      309.8
 GROUPROTATION> Rotating group NH2 by    -129.6378410695169     
 GROUPROTATION> Rotating group CH2CH32 by     152.4681273518960     
 GROUPROTATION> Rotating group 2CH2CH3 by    -57.14600458873507     
Qu       2238 E=      -66.3329557410 steps=  315 RMS= 0.56253E-04 Markov E=    -66.91388477     t=      310.0
 GROUPROTATION> Rotating group COO by    0.4390715652328581     
 GROUPROTATION> Rotating group NH2 by    -6.919747323845931     
Qu       2239 E=      -66.9138842117 steps=  171 RMS= 0.95789E-04 Markov E=    -66.91388477     t=      310.1
 GROUPROTATION> Rotating group COO by    -11.07273993656709     
 GROUPROTATION> Rotating group AMIDE by    -135.9067605376538     
Qu       2240 E=      -64.5501264300 steps=  225 RMS= 0.27150E-04 Markov E=    -66.91388421     t=      310.2
 GROUPROTATION> Rotating group COO by     179.9650033327489     
 GROUPROTATION> Rotating group NH2 by     149.0966381573199     
 GROUPROTATION> Rotating group CH2CH32 by    -88.58083505184200     
Qu       2241 E=      -64.6215804861 steps=  240 RMS= 0.41360E-04 Markov E=    -66.91388421     t=      310.3
 GROUPROTATION> Rotating group COO by     115.6869592982493     
 GROUPROTATION> Rotating group AMIDE by     58.69840673729087     
 GROUPROTATION> Rotating group CH2CH31 by    -130.6122924412354     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.67107658982158     
Qu       2242 E=      -56.8384878736 steps=  243 RMS= 0.96459E-04 Markov E=    -66.91388421     t=      310.5
Qu       2243 E=      -66.9138842117 steps=    0 RMS= 0.95789E-04 Markov E=    -66.91388421     t=      310.5
 GROUPROTATION> Rotating group COO by     160.1533467823848     
 GROUPROTATION> Rotating group NH2 by    -142.4839270668317     
 GROUPROTATION> Rotating group AMIDE by    -28.01702983759984     
 GROUPROTATION> Rotating group CH2CH32 by    -11.86395542819498     
Qu       2244 E=      -65.6778330864 steps=  230 RMS= 0.54447E-04 Markov E=    -66.91388421     t=      310.6
 GROUPROTATION> Rotating group COO by     145.8996290799082     
 GROUPROTATION> Rotating group AMIDE by    -175.7358304053042     
 GROUPROTATION> Rotating group CH2CH32 by     38.42344628530971     
Qu       2245 E=      -64.5501259806 steps=  229 RMS= 0.69676E-04 Markov E=    -66.91388421     t=      310.7
 GROUPROTATION> Rotating group NH2 by     137.4897744486095     
 GROUPROTATION> Rotating group CH2CH31 by    -165.1775528120769     
Qu       2246 E=      -64.5452271434 steps=  222 RMS= 0.97301E-04 Markov E=    -66.91388421     t=      310.8
 GROUPROTATION> Rotating group COO by     157.5012089086460     
 GROUPROTATION> Rotating group NH2 by     16.14063950848675     
 GROUPROTATION> Rotating group AMIDE by    -149.3688806046001     
 GROUPROTATION> Rotating group CH2CH31 by    -122.8249968464698     
 GROUPROTATION> Rotating group 2CH2CH3 by     56.20740122769950     
 GROUPROTATION> Rotating group O2CH2CH3 by    -146.0639551022316     
Qu       2247 E=      -60.0395990583 steps=  233 RMS= 0.47926E-04 Markov E=    -66.91388421     t=      311.0
 GROUPROTATION> Rotating group COO by    -132.3784722226827     
 GROUPROTATION> Rotating group AMIDE by    -15.52917018846897     
 GROUPROTATION> Rotating group CH2CH32 by    -152.3084033610523     
 GROUPROTATION> Rotating group 2CH2CH3 by     139.7728098524521     
Qu       2248 E=      -64.2130680403 steps=  264 RMS= 0.96430E-04 Markov E=    -66.91388421     t=      311.1
 GROUPROTATION> Rotating group COO by     55.97018874450687     
 GROUPROTATION> Rotating group NH2 by    -24.40605816065727     
 GROUPROTATION> Rotating group AMIDE by     118.9761853632120     
 GROUPROTATION> Rotating group CH2CH31 by    -152.8671085699135     
Qu       2249 E=      -63.5034206235 steps=  252 RMS= 0.46725E-04 Markov E=    -64.21306804     t=      311.3
 GROUPROTATION> Rotating group COO by    -15.55303055067650     
 GROUPROTATION> Rotating group NH2 by     83.53070088528119     
 GROUPROTATION> Rotating group AMIDE by     14.12551212190509     
 GROUPROTATION> Rotating group 2CH2CH3 by    -145.0571910120165     
Qu       2250 E=      -65.0932315647 steps=  298 RMS= 0.64672E-04 Markov E=    -63.50342062     t=      311.4
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    -118.7719125260462     
Qu       2251 E=      -64.9976985718 steps=  173 RMS= 0.90840E-04 Markov E=    -65.09323156     t=      311.5
 GROUPROTATION> Rotating group NH2 by    -64.54238773175898     
Qu       2252 E=      -63.8848399646 steps=  224 RMS= 0.80471E-04 Markov E=    -64.99769857     t=      311.6
 GROUPROTATION> Rotating group COO by   -0.3754224060926825     
 GROUPROTATION> Rotating group CH2CH31 by     175.8472441583589     
 GROUPROTATION> Rotating group O2CH2CH3 by    -166.5965037419124     
Qu       2253 E=      -57.8124389843 steps=  186 RMS= 0.72615E-04 Markov E=    -63.88483996     t=      311.8
 GROUPROTATION> Rotating group NH2 by     56.74798409187808     
 GROUPROTATION> Rotating group 2CH2CH3 by    -137.9780164455216     
Qu       2254 E=      -60.8813751416 steps=  225 RMS= 0.68946E-04 Markov E=    -63.88483996     t=      311.9
 GROUPROTATION> Rotating group COO by    -125.7532782750334     
 GROUPROTATION> Rotating group NH2 by     5.807247958096049     
 GROUPROTATION> Rotating group CH2CH31 by    -129.0812334659239     
 GROUPROTATION> Rotating group CH2CH32 by     5.876707243306685     
 GROUPROTATION> Rotating group O2CH2CH3 by    -108.7342647835171     
Qu       2255 E=      -61.1590234958 steps=  240 RMS= 0.51730E-04 Markov E=    -63.88483996     t=      312.0
Qu       2256 E=      -63.8848399646 steps=    0 RMS= 0.80471E-04 Markov E=    -63.88483996     t=      312.0
 GROUPROTATION> Rotating group COO by    -166.3902005227509     
Qu       2257 E=      -63.8848403182 steps=  161 RMS= 0.80029E-04 Markov E=    -63.88483996     t=      312.1
 GROUPROTATION> Rotating group CH2CH31 by     107.4093489487698     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.086696272617861     
Qu       2258 E=      -61.4272936099 steps=  232 RMS= 0.19198E-04 Markov E=    -63.88484032     t=      312.2
 GROUPROTATION> Rotating group COO by    -40.83155943234983     
 GROUPROTATION> Rotating group NH2 by     13.50350979065318     
 GROUPROTATION> Rotating group O2CH2CH3 by     103.8510228649820     
Qu       2259 E=      -62.4478558056 steps=  263 RMS= 0.50413E-04 Markov E=    -63.88484032     t=      312.4
Qu       2260 E=      -63.8848403182 steps=    0 RMS= 0.80029E-04 Markov E=    -63.88484032     t=      312.4
Qu       2261 E=      -63.8848403182 steps=    0 RMS= 0.80029E-04 Markov E=    -63.88484032     t=      312.4
 GROUPROTATION> Rotating group COO by    -89.00518705540705     
 GROUPROTATION> Rotating group NH2 by     36.15142843139299     
 GROUPROTATION> Rotating group AMIDE by     168.6528586367439     
 GROUPROTATION> Rotating group CH2CH32 by    -169.2561552899406     
Qu       2262 E=      -67.1538362117 steps=  258 RMS= 0.77157E-04 Markov E=    -63.88484032     t=      312.5
 GROUPROTATION> Rotating group NH2 by    -16.53155494736107     
 GROUPROTATION> Rotating group AMIDE by     178.0071824683770     
Qu       2263 E=      -64.9480479528 steps=  215 RMS= 0.88268E-04 Markov E=    -67.15383621     t=      312.6
 GROUPROTATION> Rotating group AMIDE by     137.9907227405535     
Qu       2264 E=      -64.9480479523 steps=  249 RMS= 0.83819E-04 Markov E=    -67.15383621     t=      312.8
 GROUPROTATION> Rotating group COO by     145.0842846383537     
 GROUPROTATION> Rotating group NH2 by    -100.1254691503792     
 GROUPROTATION> Rotating group CH2CH31 by     157.1136611247069     
 GROUPROTATION> Rotating group 2CH2CH3 by     116.4660583807821     
Qu       2265 E=      -65.2549827280 steps=  268 RMS= 0.56497E-04 Markov E=    -67.15383621     t=      312.9
 GROUPROTATION> Rotating group COO by     91.15459274431807     
 GROUPROTATION> Rotating group NH2 by    -59.27057307183298     
 GROUPROTATION> Rotating group CH2CH32 by     74.84233004004919     
Qu       2266 E=      -66.0781739244 steps=  238 RMS= 0.96060E-04 Markov E=    -67.15383621     t=      313.1
 GROUPROTATION> Rotating group NH2 by     33.00355060082619     
 GROUPROTATION> Rotating group CH2CH31 by     133.8484341926663     
Qu       2267 E=      -63.9212277662 steps=  226 RMS= 0.40770E-04 Markov E=    -66.07817392     t=      313.2
 GROUPROTATION> Rotating group NH2 by    -59.70456004544275     
 GROUPROTATION> Rotating group AMIDE by    -71.42997951001718     
 GROUPROTATION> Rotating group CH2CH32 by     82.77600437277709     
 GROUPROTATION> Rotating group 2CH2CH3 by     72.79070667975068     
 GROUPROTATION> Rotating group O2CH2CH3 by    -124.9732530798371     
Qu       2268 E=      -64.4338675194 steps=  264 RMS= 0.56759E-04 Markov E=    -63.92122777     t=      313.3
 GROUPROTATION> Rotating group COO by    -51.06185293374330     
 GROUPROTATION> Rotating group NH2 by    -150.3207553940863     
 GROUPROTATION> Rotating group AMIDE by    -153.8017460829977     
Qu       2269 E=      -62.1009025381 steps=  210 RMS= 0.74193E-04 Markov E=    -64.43386752     t=      313.4
 GROUPROTATION> Rotating group COO by     74.12826687036950     
 GROUPROTATION> Rotating group NH2 by    -159.4425991055436     
 GROUPROTATION> Rotating group CH2CH31 by     157.8776226449881     
 GROUPROTATION> Rotating group CH2CH32 by    -93.54718480129904     
 GROUPROTATION> Rotating group 2CH2CH3 by    -37.56950893936009     
Qu       2270 E=      -65.2133352823 steps=  246 RMS= 0.99296E-04 Markov E=    -64.43386752     t=      313.6
 GROUPROTATION> Rotating group COO by     46.34600504210803     
 GROUPROTATION> Rotating group AMIDE by    -59.33243758216692     
Qu       2271 E=      -65.2133353262 steps=  247 RMS= 0.74860E-04 Markov E=    -65.21333528     t=      313.7
 GROUPROTATION> Rotating group COO by     168.4883843018813     
 GROUPROTATION> Rotating group CH2CH32 by     149.2369294161502     
 GROUPROTATION> Rotating group 2CH2CH3 by    -97.95787796594132     
Qu       2272 E=      -63.1477039014 steps=  230 RMS= 0.36637E-04 Markov E=    -65.21333533     t=      313.9
 GROUPROTATION> Rotating group COO by     23.31444342667712     
 GROUPROTATION> Rotating group NH2 by     73.72381818950315     
Qu       2273 E=      -64.2604129956 steps=  221 RMS= 0.36549E-04 Markov E=    -65.21333533     t=      314.0
 GROUPROTATION> Rotating group NH2 by     160.6100187736897     
 GROUPROTATION> Rotating group AMIDE by    -82.19957791030966     
Qu       2274 E=      -62.5224420688 steps=  229 RMS= 0.68508E-04 Markov E=    -65.21333533     t=      314.1
 GROUPROTATION> Rotating group COO by     123.6188908638211     
 GROUPROTATION> Rotating group NH2 by     62.78942931705893     
 GROUPROTATION> Rotating group AMIDE by    -81.73232632919185     
 GROUPROTATION> Rotating group CH2CH31 by    -105.8807350042237     
 GROUPROTATION> Rotating group O2CH2CH3 by    -66.06673996640914     
Qu       2275 E=      -61.8973166541 steps=  353 RMS= 0.96799E-04 Markov E=    -65.21333533     t=      314.3
 GROUPROTATION> Rotating group COO by    -34.04754722186297     
 GROUPROTATION> Rotating group NH2 by    -156.4775157134256     
 GROUPROTATION> Rotating group CH2CH32 by    -88.39270295393491     
 GROUPROTATION> Rotating group 2CH2CH3 by     88.16183609718782     
Qu       2276 E=      -62.7894099389 steps=  282 RMS= 0.73275E-04 Markov E=    -65.21333533     t=      314.5
 GROUPROTATION> Rotating group COO by    -152.2512627297230     
 GROUPROTATION> Rotating group NH2 by     109.0503504160499     
 GROUPROTATION> Rotating group AMIDE by    -133.2293715900736     
 GROUPROTATION> Rotating group CH2CH32 by     62.48356296052938     
 GROUPROTATION> Rotating group 2CH2CH3 by    -153.4799531741922     
 GROUPROTATION> Rotating group O2CH2CH3 by    -14.87502687476306     
Qu       2277 E=      -53.2194510767 steps=  234 RMS= 0.50814E-04 Markov E=    -65.21333533     t=      314.6
 GROUPROTATION> Rotating group 2CH2CH3 by     37.84763028832688     
 GROUPROTATION> Rotating group O2CH2CH3 by    -16.47182107865650     
Qu       2278 E=      -65.2133353275 steps=  224 RMS= 0.30394E-04 Markov E=    -65.21333533     t=      314.7
 GROUPROTATION> Rotating group COO by     143.5111189356610     
 GROUPROTATION> Rotating group O2CH2CH3 by     67.59725796634021     
Qu       2279 E=      -66.4590477481 steps=  268 RMS= 0.53834E-04 Markov E=    -65.21333533     t=      314.9
 GROUPROTATION> Rotating group COO by    -95.17865651865795     
 GROUPROTATION> Rotating group CH2CH31 by    -81.63411162153109     
 GROUPROTATION> Rotating group CH2CH32 by    -23.56679574576934     
 GROUPROTATION> Rotating group 2CH2CH3 by     126.7051771044141     
Qu       2280 E=      -61.4350852328 steps=  252 RMS= 0.52938E-04 Markov E=    -66.45904775     t=      315.0
 GROUPROTATION> Rotating group COO by    -61.14665208600929     
 GROUPROTATION> Rotating group CH2CH31 by     27.25851734577502     
 GROUPROTATION> Rotating group CH2CH32 by    -40.79388410945048     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.80483083194962     
Qu       2281 E=      -66.8360685981 steps=  268 RMS= 0.74733E-04 Markov E=    -66.45904775     t=      315.2
 GROUPROTATION> Rotating group CH2CH32 by     63.62218127790022     
Qu       2282 E=      -66.8360684091 steps=  232 RMS= 0.90323E-04 Markov E=    -66.83606860     t=      315.3
 GROUPROTATION> Rotating group COO by    -133.8121136894175     
 GROUPROTATION> Rotating group AMIDE by    -20.31790454282741     
Qu       2283 E=      -66.8360689865 steps=  214 RMS= 0.82785E-04 Markov E=    -66.83606841     t=      315.4
 GROUPROTATION> Rotating group COO by   -0.6254957376085812     
 GROUPROTATION> Rotating group NH2 by    -117.5765031859091     
 GROUPROTATION> Rotating group AMIDE by    -49.86740259087950     
 GROUPROTATION> Rotating group CH2CH32 by     144.7957175691404     
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.43409105555472     
 GROUPROTATION> Rotating group O2CH2CH3 by     167.9487647475089     
Qu       2284 E=      -62.0822205679 steps=  280 RMS= 0.67266E-04 Markov E=    -66.83606899     t=      315.6
 GROUPROTATION> Rotating group NH2 by     150.5798478979018     
 GROUPROTATION> Rotating group CH2CH31 by     67.93156397199088     
 GROUPROTATION> Rotating group CH2CH32 by    -81.19984151414897     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.0850113918789     
Qu       2285 E=      -67.7948994183 steps=  279 RMS= 0.61790E-04 Markov E=    -66.83606899     t=      315.7
 GROUPROTATION> Rotating group COO by    -87.75945081801989     
 GROUPROTATION> Rotating group 2CH2CH3 by    -120.9405930003616     
Qu       2286 E=      -62.4739139288 steps=  226 RMS= 0.82277E-04 Markov E=    -67.79489942     t=      315.9
 GROUPROTATION> Rotating group COO by    -7.742861529034853     
 GROUPROTATION> Rotating group NH2 by     79.96562208401279     
 GROUPROTATION> Rotating group AMIDE by     74.98245980622336     
 GROUPROTATION> Rotating group CH2CH32 by     109.6775288079963     
 GROUPROTATION> Rotating group O2CH2CH3 by     143.0782653859610     
Qu       2287 E=      -62.4478558036 steps=  312 RMS= 0.98122E-04 Markov E=    -67.79489942     t=      316.0
 GROUPROTATION> Rotating group CH2CH31 by    -179.3007785317071     
 GROUPROTATION> Rotating group O2CH2CH3 by     83.72407204121713     
Qu       2288 E=      -65.2549830965 steps=  276 RMS= 0.64474E-04 Markov E=    -67.79489942     t=      316.2
 GROUPROTATION> Rotating group COO by     179.5340162143890     
 GROUPROTATION> Rotating group NH2 by    -25.75111114837878     
 GROUPROTATION> Rotating group AMIDE by    -149.1060536982254     
 GROUPROTATION> Rotating group CH2CH31 by    -80.41120634459774     
Qu       2289 E=      -65.2587016216 steps=  225 RMS= 0.24272E-04 Markov E=    -67.79489942     t=      316.3
 GROUPROTATION> Rotating group NH2 by    -69.64917602357045     
 GROUPROTATION> Rotating group AMIDE by     166.0872206086618     
 GROUPROTATION> Rotating group 2CH2CH3 by     68.32079116893222     
Qu       2290 E=      -66.0634196835 steps=  280 RMS= 0.83814E-04 Markov E=    -67.79489942     t=      316.5
 GROUPROTATION> Rotating group NH2 by    -99.57270484275500     
 GROUPROTATION> Rotating group AMIDE by     139.7924781585879     
 GROUPROTATION> Rotating group CH2CH32 by     82.65220645120520     
Qu       2291 E=      -64.9976996114 steps=  229 RMS= 0.63334E-04 Markov E=    -67.79489942     t=      316.6
 GROUPROTATION> Rotating group COO by    -108.2734303350673     
 GROUPROTATION> Rotating group NH2 by    -27.98740859468774     
 GROUPROTATION> Rotating group CH2CH31 by    -123.6884194404492     
Qu       2292 E=      -67.1212038355 steps=  221 RMS= 0.88127E-04 Markov E=    -67.79489942     t=      316.7
 GROUPROTATION> Rotating group AMIDE by     138.1985485994778     
 GROUPROTATION> Rotating group CH2CH31 by     31.20217457897177     
Qu       2293 E=      -65.2587016216 steps=  233 RMS= 0.36248E-04 Markov E=    -67.12120384     t=      316.9
 GROUPROTATION> Rotating group COO by    -131.6941956070066     
 GROUPROTATION> Rotating group NH2 by     137.0877647738239     
 GROUPROTATION> Rotating group AMIDE by    -102.8529884505641     
 GROUPROTATION> Rotating group CH2CH32 by     176.0103889913069     
 GROUPROTATION> Rotating group 2CH2CH3 by    -83.99903162751957     
Qu       2294 E=      -62.1349363533 steps=  251 RMS= 0.81054E-04 Markov E=    -67.12120384     t=      317.0
 GROUPROTATION> Rotating group CH2CH31 by    -8.887668991666811     
 GROUPROTATION> Rotating group CH2CH32 by    -1.780726301729789     
Qu       2295 E=      -67.1212031681 steps=  200 RMS= 0.95328E-04 Markov E=    -67.12120384     t=      317.1
 GROUPROTATION> Rotating group COO by     40.86630563172914     
 GROUPROTATION> Rotating group AMIDE by    -18.90393531775934     
 GROUPROTATION> Rotating group CH2CH31 by    -136.3860315306666     
 GROUPROTATION> Rotating group CH2CH32 by    -104.3279929594618     
Qu       2296 E=      -66.3909806441 steps=  229 RMS= 0.64677E-04 Markov E=    -67.12120317     t=      317.2
 GROUPROTATION> Rotating group CH2CH31 by   -0.7048039069756840     
 GROUPROTATION> Rotating group CH2CH32 by     70.04807901696628     
 GROUPROTATION> Rotating group 2CH2CH3 by    -164.9154871494051     
Qu       2297 E=      -63.0087591175 steps=  258 RMS= 0.64061E-04 Markov E=    -66.39098064     t=      317.4
 GROUPROTATION> Rotating group COO by    -52.60836985024455     
 GROUPROTATION> Rotating group NH2 by     11.12478304696652     
 GROUPROTATION> Rotating group 2CH2CH3 by    -94.65826236431673     
Qu       2298 E=      -62.5174141815 steps=  231 RMS= 0.22744E-04 Markov E=    -66.39098064     t=      317.5
 GROUPROTATION> Rotating group NH2 by    -97.86369617141902     
 GROUPROTATION> Rotating group CH2CH32 by    -130.0799766458644     
Qu       2299 E=      -64.8838405888 steps=  242 RMS= 0.87589E-04 Markov E=    -66.39098064     t=      317.6
 GROUPROTATION> Rotating group COO by     1.537501190733512     
 GROUPROTATION> Rotating group AMIDE by    -147.6557112784118     
 GROUPROTATION> Rotating group CH2CH32 by    -37.42681290649644     
 GROUPROTATION> Rotating group O2CH2CH3 by     20.99874619713212     
Qu       2300 E=      -64.6455797374 steps=  214 RMS= 0.73864E-04 Markov E=    -66.39098064     t=      317.8
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    -13.04048241116003     
 GROUPROTATION> Rotating group CH2CH31 by    -172.2681711966336     
 GROUPROTATION> Rotating group CH2CH32 by    -105.1478163533956     
Qu       2301 E=      -65.0932315641 steps=  249 RMS= 0.52311E-04 Markov E=    -64.64557974     t=      317.9
 GROUPROTATION> Rotating group COO by    -38.13567765273987     
 GROUPROTATION> Rotating group AMIDE by    -72.48056968133260     
Qu       2302 E=      -65.0932315624 steps=  256 RMS= 0.96039E-04 Markov E=    -65.09323156     t=      318.1
 GROUPROTATION> Rotating group COO by     65.01739911199026     
 GROUPROTATION> Rotating group CH2CH31 by     150.0424604212926     
 GROUPROTATION> Rotating group O2CH2CH3 by    -67.00402008952703     
Qu       2303 E=      -62.9239226334 steps=  260 RMS= 0.71184E-04 Markov E=    -65.09323156     t=      318.2
 GROUPROTATION> Rotating group AMIDE by    -57.03465580391200     
Qu       2304 E=      -65.0932315601 steps=  229 RMS= 0.49200E-04 Markov E=    -65.09323156     t=      318.4
 GROUPROTATION> Rotating group AMIDE by     51.54073857301211     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.72780818648658     
Qu       2305 E=      -65.0932315652 steps=  236 RMS= 0.39318E-04 Markov E=    -65.09323156     t=      318.5
 GROUPROTATION> Rotating group NH2 by    -58.79172961328009     
 GROUPROTATION> Rotating group AMIDE by    -26.60474660172223     
Qu       2306 E=      -64.9976989024 steps=  231 RMS= 0.63674E-04 Markov E=    -65.09323157     t=      318.6
 GROUPROTATION> Rotating group COO by     127.9829004271650     
 GROUPROTATION> Rotating group NH2 by    -44.19164222208101     
 GROUPROTATION> Rotating group AMIDE by    -164.5112792366283     
 GROUPROTATION> Rotating group CH2CH31 by     134.6166825672910     
 GROUPROTATION> Rotating group CH2CH32 by     39.79835610476413     
 GROUPROTATION> Rotating group O2CH2CH3 by     130.8424432318745     
Qu       2307 E=      -64.1646394876 steps=  379 RMS= 0.66478E-04 Markov E=    -64.99769890     t=      318.8
 GROUPROTATION> Rotating group COO by    -175.7637478912898     
 GROUPROTATION> Rotating group AMIDE by     117.1592629684476     
Qu       2308 E=      -61.7894940097 steps=  278 RMS= 0.53316E-04 Markov E=    -64.16463949     t=      319.0
 GROUPROTATION> Rotating group COO by     100.8858495927939     
 GROUPROTATION> Rotating group CH2CH31 by     13.62322540450254     
Qu       2309 E=      -64.1646390183 steps=  216 RMS= 0.43083E-04 Markov E=    -64.16463949     t=      319.1
 GROUPROTATION> Rotating group NH2 by     11.70989160491938     
 GROUPROTATION> Rotating group CH2CH32 by     172.5734539451542     
 GROUPROTATION> Rotating group O2CH2CH3 by     58.94316402797981     
Qu       2310 E=      -65.8664059504 steps=  235 RMS= 0.98854E-04 Markov E=    -64.16463902     t=      319.3
 GROUPROTATION> Rotating group COO by    -100.2157654592180     
 GROUPROTATION> Rotating group NH2 by     173.4082948988357     
 GROUPROTATION> Rotating group AMIDE by     66.72612351436834     
 GROUPROTATION> Rotating group CH2CH32 by     162.7827915590775     
Qu       2311 E=      -63.7864179220 steps=  263 RMS= 0.91948E-04 Markov E=    -65.86640595     t=      319.4
 GROUPROTATION> Rotating group NH2 by    -25.64590415080566     
 GROUPROTATION> Rotating group CH2CH31 by     170.9603593670981     
 GROUPROTATION> Rotating group O2CH2CH3 by     114.6742331373850     
Qu       2312 E=      -66.2238698070 steps=  238 RMS= 0.83753E-04 Markov E=    -65.86640595     t=      319.5
 GROUPROTATION> Rotating group COO by    -171.4485512791112     
 GROUPROTATION> Rotating group CH2CH31 by     158.7072032047904     
 GROUPROTATION> Rotating group CH2CH32 by     55.99494542622902     
Qu       2313 E=      -63.5922028653 steps=  232 RMS= 0.49661E-04 Markov E=    -66.22386981     t=      319.7
 GROUPROTATION> Rotating group COO by     6.287074693653523     
 GROUPROTATION> Rotating group NH2 by    -39.51546456594995     
 GROUPROTATION> Rotating group AMIDE by     10.39358609013592     
 GROUPROTATION> Rotating group CH2CH31 by     162.2828513918577     
 GROUPROTATION> Rotating group CH2CH32 by    -33.64850396043983     
 GROUPROTATION> Rotating group O2CH2CH3 by     15.61467364222541     
Qu       2314 E=      -63.5922020806 steps=  242 RMS= 0.27457E-04 Markov E=    -66.22386981     t=      319.8
 GROUPROTATION> Rotating group COO by    -5.515394989014295     
 GROUPROTATION> Rotating group NH2 by    -37.33726067971597     
 GROUPROTATION> Rotating group CH2CH31 by     133.5750462017858     
 GROUPROTATION> Rotating group CH2CH32 by    -13.25882168141150     
 GROUPROTATION> Rotating group 2CH2CH3 by    -147.1375879548360     
 GROUPROTATION> Rotating group O2CH2CH3 by     158.4675250145032     
Qu       2315 E=      -65.2359959460 steps=  300 RMS= 0.86831E-04 Markov E=    -66.22386981     t=      320.0
 GROUPROTATION> Rotating group AMIDE by     178.5822665187501     
 GROUPROTATION> Rotating group CH2CH31 by     111.8546216105615     
Qu       2316 E=      -64.5501255234 steps=  217 RMS= 0.59986E-04 Markov E=    -65.23599595     t=      320.1
 GROUPROTATION> Rotating group COO by    -3.706810608462332     
 GROUPROTATION> Rotating group AMIDE by     104.1627274661877     
 GROUPROTATION> Rotating group CH2CH32 by    -112.1351340147239     
 GROUPROTATION> Rotating group 2CH2CH3 by     114.9938931888690     
Qu       2317 E=      -64.2130680411 steps=  269 RMS= 0.66432E-04 Markov E=    -64.55012552     t=      320.3
 GROUPROTATION> Rotating group NH2 by     115.6706474213495     
 GROUPROTATION> Rotating group CH2CH31 by     115.2983953738562     
Qu       2318 E=      -66.2258626460 steps=  216 RMS= 0.85087E-04 Markov E=    -64.21306804     t=      320.4
 GROUPROTATION> Rotating group NH2 by     116.0266382107946     
 GROUPROTATION> Rotating group CH2CH31 by    -73.69185420697207     
Qu       2319 E=      -63.1801129410 steps=  226 RMS= 0.14977E-04 Markov E=    -66.22586265     t=      320.5
 GROUPROTATION> Rotating group COO by     70.57465800028633     
 GROUPROTATION> Rotating group NH2 by    -62.35566733260593     
 GROUPROTATION> Rotating group AMIDE by    -12.45916107405530     
 GROUPROTATION> Rotating group O2CH2CH3 by    -99.78757103604813     
Qu       2320 E=      -66.4590477483 steps=  251 RMS= 0.43257E-04 Markov E=    -66.22586265     t=      320.6
 GROUPROTATION> Rotating group COO by    -5.404936402959423     
 GROUPROTATION> Rotating group CH2CH31 by     88.68759202920717     
Qu       2321 E=      -67.2887568282 steps=  236 RMS= 0.59612E-04 Markov E=    -66.45904775     t=      320.8
 GROUPROTATION> Rotating group COO by    -9.049983058615521     
Qu       2322 E=      -67.2887566259 steps=  181 RMS= 0.59507E-04 Markov E=    -67.28875683     t=      320.9
 GROUPROTATION> Rotating group COO by     94.34469068763245     
 GROUPROTATION> Rotating group CH2CH32 by     140.2514876262768     
Qu       2323 E=      -65.2359963107 steps=  224 RMS= 0.52405E-04 Markov E=    -67.28875663     t=      321.0
 GROUPROTATION> Rotating group COO by    -46.46989202299478     
 GROUPROTATION> Rotating group CH2CH32 by    -120.5010622645443     
Qu       2324 E=      -67.2887572006 steps=  217 RMS= 0.73045E-04 Markov E=    -65.23599631     t=      321.1
 GROUPROTATION> Rotating group CH2CH31 by    -121.3036955596163     
Qu       2325 E=      -66.4590481316 steps=  239 RMS= 0.47370E-04 Markov E=    -67.28875720     t=      321.2
 GROUPROTATION> Rotating group COO by    -64.09524863817229     
 GROUPROTATION> Rotating group NH2 by    -93.56835164150819     
 GROUPROTATION> Rotating group CH2CH32 by     120.7611060663657     
Qu       2326 E=      -64.0051125615 steps=  242 RMS= 0.62243E-04 Markov E=    -67.28875720     t=      321.4
 GROUPROTATION> Rotating group CH2CH32 by     90.51250315115718     
 GROUPROTATION> Rotating group O2CH2CH3 by    -118.6455800261336     
Qu       2327 E=      -63.3091048186 steps=  226 RMS= 0.86086E-04 Markov E=    -67.28875720     t=      321.5
 GROUPROTATION> Rotating group CH2CH32 by     149.2027880020048     
 GROUPROTATION> Rotating group O2CH2CH3 by     95.87343599664385     
Qu       2328 E=      -68.3789792762 steps=  230 RMS= 0.52108E-04 Markov E=    -63.30910482     t=      321.6
 GROUPROTATION> Rotating group COO by    -15.07527317884291     
 GROUPROTATION> Rotating group AMIDE by     111.2929791778526     
 GROUPROTATION> Rotating group CH2CH31 by     66.69556415873861     
Qu       2329 E=      -68.3789792735 steps=  263 RMS= 0.95574E-04 Markov E=    -68.37897928     t=      321.8
 GROUPROTATION> Rotating group COO by     125.0410764233318     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.86328657802932     
Qu       2330 E=      -65.7929311452 steps=  321 RMS= 0.66523E-04 Markov E=    -68.37897927     t=      322.0
 GROUPROTATION> Rotating group COO by    -135.5205880349845     
 GROUPROTATION> Rotating group AMIDE by     3.941012355640510     
Qu       2331 E=      -68.3789784187 steps=  207 RMS= 0.90920E-04 Markov E=    -68.37897927     t=      322.1
 GROUPROTATION> Rotating group COO by     155.3601122230746     
 GROUPROTATION> Rotating group AMIDE by     147.0736443952175     
Qu       2332 E=      -66.0634196841 steps=  247 RMS= 0.83023E-04 Markov E=    -68.37897842     t=      322.2
 GROUPROTATION> Rotating group AMIDE by    -100.8567471357802     
 GROUPROTATION> Rotating group CH2CH31 by     161.3857241158319     
 GROUPROTATION> Rotating group CH2CH32 by    -19.75423725919117     
Qu       2333 E=      -65.2139286800 steps=  240 RMS= 0.41805E-04 Markov E=    -68.37897842     t=      322.3
 GROUPROTATION> Rotating group NH2 by    -41.67114829854738     
 GROUPROTATION> Rotating group AMIDE by     2.562365779826266     
 GROUPROTATION> Rotating group O2CH2CH3 by    -159.9324876128067     
Qu       2334 E=      -65.7929311127 steps=  211 RMS= 0.99700E-04 Markov E=    -68.37897842     t=      322.5
 GROUPROTATION> Rotating group COO by    -66.20763661302598     
 GROUPROTATION> Rotating group AMIDE by    -158.7158008953143     
Qu       2335 E=      -66.0634192568 steps=  224 RMS= 0.26880E-04 Markov E=    -68.37897842     t=      322.6
 GROUPROTATION> Rotating group COO by    -92.23052846778464     
 GROUPROTATION> Rotating group NH2 by    -27.61062376689432     
 GROUPROTATION> Rotating group AMIDE by    -46.61659578938338     
 GROUPROTATION> Rotating group CH2CH31 by     135.6915646533066     
 GROUPROTATION> Rotating group CH2CH32 by     37.35375538789098     
 GROUPROTATION> Rotating group 2CH2CH3 by    -112.9149110066148     
 GROUPROTATION> Rotating group O2CH2CH3 by     22.02208430433286     
Qu       2336 E=      -64.8377580837 steps=  253 RMS= 0.35987E-04 Markov E=    -68.37897842     t=      322.7
Qu       2337 E=      -68.3789784187 steps=    0 RMS= 0.90920E-04 Markov E=    -68.37897842     t=      322.7
 GROUPROTATION> Rotating group COO by    -37.42810975493893     
 GROUPROTATION> Rotating group NH2 by    -161.8298991692893     
 GROUPROTATION> Rotating group CH2CH31 by    -99.35109072601033     
 GROUPROTATION> Rotating group CH2CH32 by    -40.45215068478915     
 GROUPROTATION> Rotating group O2CH2CH3 by     33.88689049864979     
Qu       2338 E=      -66.4570579550 steps=  279 RMS= 0.92282E-04 Markov E=    -68.37897842     t=      322.9
 GROUPROTATION> Rotating group COO by     104.4936193946134     
 GROUPROTATION> Rotating group AMIDE by     81.45101498935507     
Qu       2339 E=      -68.3789792758 steps=  264 RMS= 0.59335E-04 Markov E=    -68.37897842     t=      323.0
 GROUPROTATION> Rotating group CH2CH31 by    -74.69466075540436     
 GROUPROTATION> Rotating group CH2CH32 by     16.44231936433390     
Qu       2340 E=      -67.5412848711 steps=  225 RMS= 0.65495E-04 Markov E=    -68.37897928     t=      323.2
 GROUPROTATION> Rotating group COO by    -101.1918439216345     
 GROUPROTATION> Rotating group NH2 by     101.1210114150083     
 GROUPROTATION> Rotating group AMIDE by    -39.20597907645207     
 GROUPROTATION> Rotating group CH2CH31 by    -131.8224709158760     
 GROUPROTATION> Rotating group CH2CH32 by    -137.3532737094684     
Qu       2341 E=      -66.3909806424 steps=  255 RMS= 0.90676E-04 Markov E=    -67.54128487     t=      323.3
 GROUPROTATION> Rotating group AMIDE by    -139.9809198016121     
Qu       2342 E=      -64.6455798428 steps=  225 RMS= 0.72174E-04 Markov E=    -66.39098064     t=      323.4
 GROUPROTATION> Rotating group COO by    -40.90120444401964     
 GROUPROTATION> Rotating group CH2CH32 by    -36.08930088165325     
Qu       2343 E=      -64.6455799401 steps=  227 RMS= 0.38316E-04 Markov E=    -64.64557984     t=      323.6
 GROUPROTATION> Rotating group COO by     154.4656799389363     
Qu       2344 E=      -64.6455798684 steps=  196 RMS= 0.48477E-04 Markov E=    -64.64557994     t=      323.7
 GROUPROTATION> Rotating group NH2 by     65.44384610576085     
Qu       2345 E=      -64.6455802163 steps=  222 RMS= 0.60416E-04 Markov E=    -64.64557987     t=      323.8
 GROUPROTATION> Rotating group AMIDE by    -7.565454483162223     
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.47921315991090     
 GROUPROTATION> Rotating group O2CH2CH3 by    -179.2101626891992     
Qu       2346 E=      -61.0463328276 steps=  221 RMS= 0.92276E-04 Markov E=    -64.64558022     t=      323.9
 GROUPROTATION> Rotating group COO by     110.6212032609707     
 GROUPROTATION> Rotating group CH2CH32 by     43.53781719606147     
Qu       2347 E=      -64.6455799397 steps=  234 RMS= 0.95409E-04 Markov E=    -64.64558022     t=      324.0
 GROUPROTATION> Rotating group NH2 by    -50.98610567810776     
 GROUPROTATION> Rotating group AMIDE by     103.3878045783622     
 GROUPROTATION> Rotating group CH2CH31 by     64.91812864794717     
 GROUPROTATION> Rotating group CH2CH32 by     60.93910474759071     
 GROUPROTATION> Rotating group O2CH2CH3 by    -154.9940460218503     
Qu       2348 E=      -63.1477039012 steps=  258 RMS= 0.45980E-04 Markov E=    -64.64557994     t=      324.2
 GROUPROTATION> Rotating group COO by    -137.7729506955189     
Qu       2349 E=      -63.1477039816 steps=  188 RMS= 0.74412E-04 Markov E=    -63.14770390     t=      324.3
Qu       2350 E=      -63.1477039816 steps=    0 RMS= 0.74412E-04 Markov E=    -63.14770398     t=      324.3
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 CH2CH31 by    -142.6214019502193     
 GROUPROTATION> Rotating group CH2CH32 by    -40.47079221730619     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.29842857624091     
Qu       2351 E=      -63.8609855821 steps=  269 RMS= 0.73007E-04 Markov E=    -63.14770398     t=      324.4
 GROUPROTATION> Rotating group COO by    -15.33152019809655     
 GROUPROTATION> Rotating group CH2CH31 by    -59.91658759110157     
 GROUPROTATION> Rotating group CH2CH32 by     152.1213116861262     
Qu       2352 E=      -65.8042006601 steps=  269 RMS= 0.42709E-04 Markov E=    -63.86098558     t=      324.6
 GROUPROTATION> Rotating group COO by     140.7442663780387     
Qu       2353 E=      -65.8041994577 steps=  213 RMS= 0.94647E-04 Markov E=    -65.80420066     t=      324.7
 GROUPROTATION> Rotating group NH2 by    -152.0831969571609     
 GROUPROTATION> Rotating group CH2CH31 by     112.1318370418829     
 GROUPROTATION> Rotating group CH2CH32 by    -16.61178590849325     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.61812036541436     
Qu       2354 E=      -63.1282913197 steps=  256 RMS= 0.38690E-04 Markov E=    -65.80419946     t=      324.9
 GROUPROTATION> Rotating group COO by     168.6067427885451     
 GROUPROTATION> Rotating group NH2 by    -35.06880286039927     
 GROUPROTATION> Rotating group CH2CH31 by    -124.4574544909522     
 GROUPROTATION> Rotating group CH2CH32 by    -132.4521935707461     
Qu       2355 E=      -66.4827170088 steps=  222 RMS= 0.87836E-04 Markov E=    -65.80419946     t=      325.0
 GROUPROTATION> Rotating group COO by     38.67382683472560     
 GROUPROTATION> Rotating group NH2 by     7.969088629121691     
 GROUPROTATION> Rotating group CH2CH31 by    -101.4539411104053     
Qu       2356 E=      -65.8033268485 steps=  216 RMS= 0.57081E-04 Markov E=    -66.48271701     t=      325.1
 GROUPROTATION> Rotating group NH2 by     176.8115987014315     
Qu       2357 E=      -65.6639972738 steps=  206 RMS= 0.85744E-04 Markov E=    -66.48271701     t=      325.2
 GROUPROTATION> Rotating group CH2CH31 by     140.3999385172685     
 GROUPROTATION> Rotating group O2CH2CH3 by     4.609384670167977     
Qu       2358 E=      -65.8365432606 steps=  209 RMS= 0.71945E-04 Markov E=    -66.48271701     t=      325.3
 GROUPROTATION> Rotating group COO by     44.36598099184419     
 GROUPROTATION> Rotating group NH2 by     31.68837688728242     
 GROUPROTATION> Rotating group O2CH2CH3 by    -168.7094424152506     
Qu       2359 E=      -68.3789792752 steps=  332 RMS= 0.71545E-04 Markov E=    -65.83654326     t=      325.5
 GROUPROTATION> Rotating group COO by    -32.09581669827280     
 GROUPROTATION> Rotating group NH2 by     136.3383269131817     
 GROUPROTATION> Rotating group AMIDE by    -86.27037987940356     
 GROUPROTATION> Rotating group CH2CH31 by    -56.17785146181777     
 GROUPROTATION> Rotating group O2CH2CH3 by    -137.2376353057157     
Qu       2360 E=      -62.4408710724 steps=  271 RMS= 0.93676E-04 Markov E=    -68.37897928     t=      325.7
 GROUPROTATION> Rotating group COO by     175.3012110936727     
 GROUPROTATION> Rotating group NH2 by     62.16847129301174     
Qu       2361 E=      -68.3789788434 steps=  229 RMS= 0.72914E-04 Markov E=    -68.37897928     t=      325.8
 GROUPROTATION> Rotating group COO by    -6.119050333934020     
 GROUPROTATION> Rotating group NH2 by    -73.56918239751600     
 GROUPROTATION> Rotating group AMIDE by     58.68364866123500     
Qu       2362 E=      -67.1538357097 steps=  240 RMS= 0.83564E-04 Markov E=    -68.37897884     t=      325.9
 GROUPROTATION> Rotating group COO by    -76.65800558509770     
 GROUPROTATION> Rotating group NH2 by    -90.15563684410766     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.7676256664119     
Qu       2363 E=      -65.2726339733 steps=  381 RMS= 0.90435E-04 Markov E=    -67.15383571     t=      326.2
 GROUPROTATION> Rotating group COO by    -42.44180690356259     
 GROUPROTATION> Rotating group NH2 by     48.29214321996279     
 GROUPROTATION> Rotating group CH2CH31 by     160.5680318062022     
 GROUPROTATION> Rotating group CH2CH32 by    -125.4376817853177     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.328730860613169     
 GROUPROTATION> Rotating group O2CH2CH3 by     8.185166136081516     
Qu       2364 E=      -65.6846336698 steps=  234 RMS= 0.63328E-04 Markov E=    -65.27263397     t=      326.3
 GROUPROTATION> Rotating group COO by    -34.85448772072788     
 GROUPROTATION> Rotating group NH2 by     169.6049879967176     
 GROUPROTATION> Rotating group CH2CH31 by     41.29920048861029     
 GROUPROTATION> Rotating group CH2CH32 by    -102.3679123802725     
Qu       2365 E=      -63.1801127720 steps=  206 RMS= 0.85090E-04 Markov E=    -65.68463367     t=      326.4
 GROUPROTATION> Rotating group COO by    -146.7555379728871     
 GROUPROTATION> Rotating group NH2 by    -33.67480805373670     
 GROUPROTATION> Rotating group O2CH2CH3 by     168.3072888302496     
Qu       2366 E=      -64.4338675180 steps=  245 RMS= 0.83593E-04 Markov E=    -65.68463367     t=      326.5
 GROUPROTATION> Rotating group COO by     76.65366769617940     
 GROUPROTATION> Rotating group NH2 by     157.6791109244900     
 GROUPROTATION> Rotating group CH2CH32 by    -28.57725723973440     
 GROUPROTATION> Rotating group O2CH2CH3 by     33.88376474056958     
Qu       2367 E=      -63.9245539339 steps=  234 RMS= 0.88647E-04 Markov E=    -64.43386752     t=      326.7
 GROUPROTATION> Rotating group COO by    -167.7702184530470     
 GROUPROTATION> Rotating group NH2 by     30.50531956756221     
 GROUPROTATION> Rotating group CH2CH32 by     146.4147086968142     
Qu       2368 E=      -64.0695957949 steps=  374 RMS= 0.83729E-04 Markov E=    -63.92455393     t=      326.9
 GROUPROTATION> Rotating group NH2 by    -127.6567527388861     
 GROUPROTATION> Rotating group CH2CH31 by     63.19851329183659     
 GROUPROTATION> Rotating group CH2CH32 by    -113.3740993561408     
Qu       2369 E=      -62.9035281433 steps=  197 RMS= 0.84428E-04 Markov E=    -64.06959579     t=      327.0
 GROUPROTATION> Rotating group NH2 by     51.72484105181932     
 GROUPROTATION> Rotating group AMIDE by     66.31464622493490     
 GROUPROTATION> Rotating group CH2CH32 by    -75.30475117246708     
Qu       2370 E=      -62.5913354685 steps=  239 RMS= 0.70664E-04 Markov E=    -62.90352814     t=      327.2
 GROUPROTATION> Rotating group CH2CH31 by     34.78997613038821     
Qu       2371 E=      -62.9035282996 steps=  222 RMS= 0.96816E-04 Markov E=    -62.90352814     t=      327.3
 GROUPROTATION> Rotating group COO by    0.7694493041013661     
 GROUPROTATION> Rotating group AMIDE by     132.4756380004436     
 GROUPROTATION> Rotating group CH2CH31 by    -45.08435890838149     
 GROUPROTATION> Rotating group CH2CH32 by    -171.1151207882560     
 GROUPROTATION> Rotating group O2CH2CH3 by    -32.64666950805776     
Qu       2372 E=      -61.5641450467 steps=  257 RMS= 0.54781E-04 Markov E=    -62.90352830     t=      327.4
 GROUPROTATION> Rotating group COO by     151.2868424397494     
 GROUPROTATION> Rotating group NH2 by    -92.00880099054137     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.8613057806069     
 GROUPROTATION> Rotating group O2CH2CH3 by     73.90623291043383     
Qu       2373 E=      -66.9138847710 steps=  355 RMS= 0.56437E-04 Markov E=    -62.90352830     t=      327.6
 GROUPROTATION> Rotating group NH2 by    -140.1635707567802     
Qu       2374 E=      -65.6778335346 steps=  211 RMS= 0.63099E-04 Markov E=    -66.91388477     t=      327.7
 GROUPROTATION> Rotating group COO by     31.21363142266188     
 GROUPROTATION> Rotating group AMIDE by     47.42025110118899     
 GROUPROTATION> Rotating group CH2CH32 by     128.1088542711064     
Qu       2375 E=      -67.5682017809 steps=  260 RMS= 0.59129E-04 Markov E=    -66.91388477     t=      327.9
 GROUPROTATION> Rotating group COO by     165.3924060464215     
 GROUPROTATION> Rotating group AMIDE by    -139.8806912430158     
Qu       2376 E=      -65.2139281371 steps=  211 RMS= 0.92513E-04 Markov E=    -67.56820178     t=      328.0
 GROUPROTATION> Rotating group AMIDE by    -178.3424379302800     
 GROUPROTATION> Rotating group O2CH2CH3 by    -41.05742958600963     
Qu       2377 E=      -65.2139290872 steps=  272 RMS= 0.61410E-04 Markov E=    -67.56820178     t=      328.2
 GROUPROTATION> Rotating group NH2 by    -69.81968137433016     
 GROUPROTATION> Rotating group AMIDE by    -19.81707338405860     
Qu       2378 E=      -64.0781695716 steps=  209 RMS= 0.76337E-04 Markov E=    -65.21392909     t=      328.3
 GROUPROTATION> Rotating group COO by     64.13735819277235     
 GROUPROTATION> Rotating group AMIDE by    -47.39201941074597     
 GROUPROTATION> Rotating group CH2CH31 by     21.98135200777904     
 GROUPROTATION> Rotating group CH2CH32 by    -160.5013717970689     
Qu       2379 E=      -63.4099481767 steps=  243 RMS= 0.49064E-04 Markov E=    -64.07816957     t=      328.4
 GROUPROTATION> Rotating group COO by    -112.9116684224502     
 GROUPROTATION> Rotating group NH2 by     41.73444554681731     
 GROUPROTATION> Rotating group AMIDE by    -28.70832485905076     
 GROUPROTATION> Rotating group CH2CH31 by     166.0081762568199     
 GROUPROTATION> Rotating group 2CH2CH3 by     103.2764823678443     
Qu       2380 E=      -63.8704537628 steps=  248 RMS= 0.70974E-04 Markov E=    -63.40994818     t=      328.5
 GROUPROTATION> Rotating group NH2 by     159.0198219939304     
 GROUPROTATION> Rotating group AMIDE by     31.20908528072447     
 GROUPROTATION> Rotating group CH2CH31 by     69.34141894073593     
 GROUPROTATION> Rotating group CH2CH32 by     111.7054804722829     
Qu       2381 E=      -63.5824014668 steps=  237 RMS= 0.81969E-04 Markov E=    -63.87045376     t=      328.7
 GROUPROTATION> Rotating group COO by     108.1793073359658     
 GROUPROTATION> Rotating group NH2 by     39.86482213774948     
Qu       2382 E=      -63.5824020224 steps=  212 RMS= 0.25920E-04 Markov E=    -63.58240147     t=      328.8
 GROUPROTATION> Rotating group CH2CH31 by     143.2164268212901     
 GROUPROTATION> Rotating group CH2CH32 by     77.10052775548297     
 GROUPROTATION> Rotating group 2CH2CH3 by     171.1838895642187     
Qu       2383 E=      -60.4162827287 steps=  252 RMS= 0.67092E-04 Markov E=    -63.58240202     t=      328.9
 GROUPROTATION> Rotating group COO by     28.86235306600215     
 GROUPROTATION> Rotating group CH2CH31 by    -170.6800529941799     
 GROUPROTATION> Rotating group 2CH2CH3 by    -80.52705255048626     
Qu       2384 E=      -65.1370380081 steps=  255 RMS= 0.41769E-04 Markov E=    -63.58240202     t=      329.1
 GROUPROTATION> Rotating group AMIDE by    -62.35514400199065     
 GROUPROTATION> Rotating group CH2CH31 by    -76.31587687182183     
 GROUPROTATION> Rotating group CH2CH32 by    -22.25174864221751     
 GROUPROTATION> Rotating group 2CH2CH3 by    -147.7523800874941     
Qu       2385 E=      -62.5084328737 steps=  257 RMS= 0.43199E-04 Markov E=    -65.13703801     t=      329.2
 GROUPROTATION> Rotating group NH2 by     144.0382314964049     
 GROUPROTATION> Rotating group 2CH2CH3 by    -119.4098990449552     
Qu       2386 E=      -62.8397947889 steps=  226 RMS= 0.80537E-04 Markov E=    -65.13703801     t=      329.4
 GROUPROTATION> Rotating group NH2 by    -101.2420344802179     
 GROUPROTATION> Rotating group AMIDE by    -101.2726311723021     
 GROUPROTATION> Rotating group CH2CH32 by     137.7735162422682     
Qu       2387 E=      -65.3489762900 steps=  266 RMS= 0.93186E-04 Markov E=    -65.13703801     t=      329.5
 GROUPROTATION> Rotating group NH2 by    -41.13940248154964     
 GROUPROTATION> Rotating group AMIDE by    -96.63860818983578     
 GROUPROTATION> Rotating group O2CH2CH3 by    -64.83150637519709     
Qu       2388 E=      -63.8570476783 steps=  284 RMS= 0.67832E-04 Markov E=    -65.34897629     t=      329.7
 GROUPROTATION> Rotating group NH2 by     151.1817113479391     
Qu       2389 E=      -66.4590481300 steps=  246 RMS= 0.89442E-04 Markov E=    -65.34897629     t=      329.8
 GROUPROTATION> Rotating group NH2 by    -56.81907049015704     
Qu       2390 E=      -66.4590475058 steps=  218 RMS= 0.92756E-04 Markov E=    -66.45904813     t=      329.9
 GROUPROTATION> Rotating group COO by    -141.8537635495734     
 GROUPROTATION> Rotating group NH2 by     157.6377396155297     
 GROUPROTATION> Rotating group AMIDE by     5.128746416988639     
 GROUPROTATION> Rotating group CH2CH31 by     68.07426800407205     
 GROUPROTATION> Rotating group CH2CH32 by     40.84417815404363     
 GROUPROTATION> Rotating group O2CH2CH3 by    -74.15062881736722     
Qu       2391 E=      -66.7417248874 steps=  293 RMS= 0.69366E-04 Markov E=    -66.45904751     t=      330.1
 GROUPROTATION> Rotating group COO by    -151.4005116237510     
 GROUPROTATION> Rotating group AMIDE by    -145.1119902107267     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.63128494275995     
Qu       2392 E=      -65.0932316940 steps=  220 RMS= 0.98285E-04 Markov E=    -66.74172489     t=      330.2
 GROUPROTATION> Rotating group COO by     40.09899281638928     
 GROUPROTATION> Rotating group NH2 by     36.93487402812791     
 GROUPROTATION> Rotating group CH2CH32 by     59.01107645388512     
 GROUPROTATION> Rotating group 2CH2CH3 by     170.5255955697554     
Qu       2393 E=      -63.1876578425 steps=  292 RMS= 0.71860E-04 Markov E=    -66.74172489     t=      330.4
 GROUPROTATION> Rotating group COO by    -74.64640719628858     
 GROUPROTATION> Rotating group NH2 by     100.0449199491090     
 GROUPROTATION> Rotating group CH2CH32 by     145.0594862158087     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.71314374767428     
Qu       2394 E=      -64.0051121040 steps=  308 RMS= 0.50803E-04 Markov E=    -66.74172489     t=      330.6
 GROUPROTATION> Rotating group CH2CH31 by     62.62336415905662     
 GROUPROTATION> Rotating group CH2CH32 by     80.91817365672242     
Qu       2395 E=      -66.3909806420 steps=  243 RMS= 0.84058E-04 Markov E=    -66.74172489     t=      330.7
 GROUPROTATION> Rotating group COO by    -109.4661036969084     
 GROUPROTATION> Rotating group NH2 by     154.8537464465628     
 GROUPROTATION> Rotating group O2CH2CH3 by    -60.05372139526926     
Qu       2396 E=      -65.6778335393 steps=  278 RMS= 0.71518E-04 Markov E=    -66.39098064     t=      330.8
 GROUPROTATION> Rotating group COO by    -116.1009024154550     
 GROUPROTATION> Rotating group NH2 by    -58.78815956329362     
 GROUPROTATION> Rotating group AMIDE by    -160.3289030734093     
 GROUPROTATION> Rotating group CH2CH32 by     63.50438301371451     
Qu       2397 E=      -65.2139288968 steps=  231 RMS= 0.78587E-04 Markov E=    -66.39098064     t=      331.0
 GROUPROTATION> Rotating group COO by     145.6520326164967     
 GROUPROTATION> Rotating group NH2 by    -140.8028706089086     
 GROUPROTATION> Rotating group CH2CH32 by     19.83717016120051     
 GROUPROTATION> Rotating group 2CH2CH3 by     8.483427742331493     
Qu       2398 E=      -66.9138847714 steps=  240 RMS= 0.48749E-04 Markov E=    -66.39098064     t=      331.1
 GROUPROTATION> Rotating group COO by    -85.81342516540256     
Qu       2399 E=      -66.9138847691 steps=  229 RMS= 0.21512E-04 Markov E=    -66.91388477     t=      331.2
 GROUPROTATION> Rotating group COO by     63.92081916022705     
 GROUPROTATION> Rotating group AMIDE by    -70.79731657950389     
Qu       2400 E=      -66.9138847718 steps=  269 RMS= 0.30926E-04 Markov E=    -66.91388477     t=      331.4
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     67.40379325258003     
 GROUPROTATION> Rotating group NH2 by    -98.66581294907095     
 GROUPROTATION> Rotating group AMIDE by    -173.6484577365996     
 GROUPROTATION> Rotating group CH2CH32 by     48.02138523420587     
 GROUPROTATION> Rotating group 2CH2CH3 by    -47.31758295639550     
Qu       2401 E=      -63.4099481768 steps=  265 RMS= 0.48625E-04 Markov E=    -66.91388477     t=      331.6
 GROUPROTATION> Rotating group COO by    -148.7817182207830     
Qu       2402 E=      -66.9138842182 steps=  200 RMS= 0.68719E-04 Markov E=    -66.91388477     t=      331.7
 GROUPROTATION> Rotating group AMIDE by     107.9746836090000     
 GROUPROTATION> Rotating group CH2CH31 by     91.88046781626574     
 GROUPROTATION> Rotating group CH2CH32 by     158.0568334418830     
Qu       2403 E=      -67.5412845539 steps=  256 RMS= 0.49881E-04 Markov E=    -66.91388422     t=      331.8
 GROUPROTATION> Rotating group 2CH2CH3 by    -55.40586227753590     
Qu       2404 E=      -66.1356026095 steps=  228 RMS= 0.47978E-04 Markov E=    -67.54128455     t=      331.9
 GROUPROTATION> Rotating group COO by    -113.0222064125570     
 GROUPROTATION> Rotating group AMIDE by    -23.34572295832251     
 GROUPROTATION> Rotating group CH2CH31 by    -101.4708774021742     
 GROUPROTATION> Rotating group CH2CH32 by    -148.9384730474353     
 GROUPROTATION> Rotating group 2CH2CH3 by    -176.2556491102315     
Qu       2405 E=      -62.8242400153 steps=  307 RMS= 0.73223E-04 Markov E=    -67.54128455     t=      332.1
 GROUPROTATION> Rotating group COO by     74.34457327549703     
 GROUPROTATION> Rotating group NH2 by     79.30648571668787     
 GROUPROTATION> Rotating group AMIDE by    -23.47725015487130     
 GROUPROTATION> Rotating group CH2CH31 by     19.79727879766355     
 GROUPROTATION> Rotating group 2CH2CH3 by     130.0335607416387     
Qu       2406 E=      -63.6749832851 steps=  307 RMS= 0.77851E-04 Markov E=    -67.54128455     t=      332.3
 GROUPROTATION> Rotating group CH2CH31 by     161.2290375719731     
 GROUPROTATION> Rotating group CH2CH32 by     83.05948116700529     
Qu       2407 E=      -67.2887568285 steps=  232 RMS= 0.37633E-04 Markov E=    -67.54128455     t=      332.4
 GROUPROTATION> Rotating group COO by     133.7248833704004     
 GROUPROTATION> Rotating group CH2CH32 by     60.78916344378703     
 GROUPROTATION> Rotating group O2CH2CH3 by    -46.29780147992653     
Qu       2408 E=      -67.2887571987 steps=  277 RMS= 0.93744E-04 Markov E=    -67.28875683     t=      332.6
 GROUPROTATION> Rotating group NH2 by     156.0618122717724     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.2566525172273     
Qu       2409 E=      -62.6524438740 steps=  222 RMS= 0.56978E-04 Markov E=    -67.28875720     t=      332.7
 GROUPROTATION> Rotating group NH2 by    -171.2703718848717     
 GROUPROTATION> Rotating group AMIDE by     3.129908225945046     
 GROUPROTATION> Rotating group CH2CH31 by    -50.81652681858768     
 GROUPROTATION> Rotating group O2CH2CH3 by     139.6992090778063     
Qu       2410 E=      -64.7567028384 steps=  334 RMS= 0.73484E-04 Markov E=    -67.28875720     t=      332.9
 GROUPROTATION> Rotating group COO by     13.51623128168746     
 GROUPROTATION> Rotating group NH2 by    -158.1181272339991     
 GROUPROTATION> Rotating group AMIDE by    -81.43695855862576     
 GROUPROTATION> Rotating group CH2CH32 by    -170.6017815271187     
Qu       2411 E=      -64.9480479526 steps=  281 RMS= 0.63159E-04 Markov E=    -67.28875720     t=      333.1
 GROUPROTATION> Rotating group COO by    -72.95721531487946     
 GROUPROTATION> Rotating group NH2 by    -64.71235996057234     
 GROUPROTATION> Rotating group AMIDE by    -111.1948577356683     
 GROUPROTATION> Rotating group CH2CH32 by     1.789777081184170     
 GROUPROTATION> Rotating group O2CH2CH3 by     141.8311095053358     
Qu       2412 E=      -63.5034212744 steps=  294 RMS= 0.70706E-04 Markov E=    -67.28875720     t=      333.2
 GROUPROTATION> Rotating group NH2 by     31.63954236766310     
 GROUPROTATION> Rotating group AMIDE by     34.75059064232752     
Qu       2413 E=      -67.2887572010 steps=  235 RMS= 0.45869E-04 Markov E=    -67.28875720     t=      333.4
 GROUPROTATION> Rotating group CH2CH31 by    -154.2870999979753     
 GROUPROTATION> Rotating group O2CH2CH3 by    -107.1009043809165     
Qu       2414 E=      -63.4628423883 steps=  242 RMS= 0.72443E-04 Markov E=    -67.28875720     t=      333.5
 GROUPROTATION> Rotating group COO by    -162.3740304997593     
 GROUPROTATION> Rotating group CH2CH31 by    -55.34960142295729     
 GROUPROTATION> Rotating group CH2CH32 by    -140.0658974207409     
 GROUPROTATION> Rotating group 2CH2CH3 by     2.485805881716892     
 GROUPROTATION> Rotating group O2CH2CH3 by    -177.7392015686766     
Qu       2415 E=      -65.7929310193 steps=  228 RMS= 0.95277E-04 Markov E=    -67.28875720     t=      333.6
 GROUPROTATION> Rotating group COO by     35.30911518378377     
 GROUPROTATION> Rotating group NH2 by     150.5934009004419     
 GROUPROTATION> Rotating group CH2CH31 by     93.30697809938152     
 GROUPROTATION> Rotating group CH2CH32 by    -132.4266105481008     
Qu       2416 E=      -67.0188035698 steps=  225 RMS= 0.99149E-04 Markov E=    -67.28875720     t=      333.7
 GROUPROTATION> Rotating group COO by     96.77140190810559     
 GROUPROTATION> Rotating group AMIDE by     157.6268602597337     
 GROUPROTATION> Rotating group CH2CH31 by     54.18907855335787     
Qu       2417 E=      -64.9976988900 steps=  241 RMS= 0.91283E-04 Markov E=    -67.28875720     t=      333.9
 GROUPROTATION> Rotating group COO by    -18.13448367833768     
 GROUPROTATION> Rotating group CH2CH32 by    -43.52397987396732     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.8390838406886     
Qu       2418 E=      -65.1102145966 steps=  238 RMS= 0.25783E-04 Markov E=    -67.28875720     t=      334.0
 GROUPROTATION> Rotating group COO by     49.43266329197397     
 GROUPROTATION> Rotating group O2CH2CH3 by    -129.9961592381053     
Qu       2419 E=      -65.1102145577 steps=  231 RMS= 0.76936E-04 Markov E=    -67.28875720     t=      334.1
 GROUPROTATION> Rotating group COO by     150.5313316723566     
 GROUPROTATION> Rotating group AMIDE by    -43.40147340132178     
 GROUPROTATION> Rotating group O2CH2CH3 by     65.91338927261721     
Qu       2420 E=      -67.2887568280 steps=  290 RMS= 0.67185E-04 Markov E=    -67.28875720     t=      334.3
 GROUPROTATION> Rotating group COO by     57.88560102799146     
 GROUPROTATION> Rotating group NH2 by     152.2828341224685     
 GROUPROTATION> Rotating group CH2CH32 by    -71.70911148462253     
 GROUPROTATION> Rotating group O2CH2CH3 by    -61.30662606811401     
Qu       2421 E=      -67.7948991703 steps=  278 RMS= 0.79666E-04 Markov E=    -67.28875683     t=      334.5
 GROUPROTATION> Rotating group CH2CH32 by    -86.41709969566975     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.69691852975006     
Qu       2422 E=      -64.6721273246 steps=  245 RMS= 0.58888E-04 Markov E=    -67.79489917     t=      334.6
 GROUPROTATION> Rotating group NH2 by     156.4168024999585     
 GROUPROTATION> Rotating group CH2CH32 by     172.9363770761094     
Qu       2423 E=      -66.0781738836 steps=  264 RMS= 0.74586E-04 Markov E=    -67.79489917     t=      334.7
 GROUPROTATION> Rotating group NH2 by    -16.90677957183777     
 GROUPROTATION> Rotating group CH2CH31 by    -113.8295598143414     
 GROUPROTATION> Rotating group CH2CH32 by    -175.4446378637769     
Qu       2424 E=      -66.3446716623 steps=  239 RMS= 0.23601E-04 Markov E=    -67.79489917     t=      334.9
 GROUPROTATION> Rotating group COO by     88.13753291822078     
 GROUPROTATION> Rotating group 2CH2CH3 by    -79.61739868113794     
 GROUPROTATION> Rotating group O2CH2CH3 by    -38.53778545841543     
Qu       2425 E=      -65.1249162607 steps=  273 RMS= 0.63061E-04 Markov E=    -66.34467166     t=      335.0
 GROUPROTATION> Rotating group COO by     165.7713713869645     
 GROUPROTATION> Rotating group NH2 by    -26.25789903231191     
 GROUPROTATION> Rotating group CH2CH32 by     117.4082348009083     
Qu       2426 E=      -65.5405250522 steps=  219 RMS= 0.99116E-04 Markov E=    -65.12491626     t=      335.2
 GROUPROTATION> Rotating group COO by     89.03407878223760     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.67307851275641     
Qu       2427 E=      -67.1212040374 steps=  253 RMS= 0.90817E-04 Markov E=    -65.54052505     t=      335.3
 GROUPROTATION> Rotating group AMIDE by     154.7783334893666     
 GROUPROTATION> Rotating group CH2CH31 by    -79.58716543560273     
 GROUPROTATION> Rotating group O2CH2CH3 by    -2.193808403736330     
Qu       2428 E=      -65.3106668100 steps=  232 RMS= 0.43963E-04 Markov E=    -67.12120404     t=      335.4
 GROUPROTATION> Rotating group COO by     152.5568620552511     
 GROUPROTATION> Rotating group NH2 by    -126.8004739699293     
 GROUPROTATION> Rotating group O2CH2CH3 by    -4.793904148828991     
Qu       2429 E=      -65.2139286547 steps=  214 RMS= 0.66839E-04 Markov E=    -65.31066681     t=      335.5
 GROUPROTATION> Rotating group COO by    -152.4576723594510     
 GROUPROTATION> Rotating group NH2 by    -158.2030685873287     
 GROUPROTATION> Rotating group AMIDE by    -34.85965385984830     
 GROUPROTATION> Rotating group CH2CH32 by     1.777827676794832     
 GROUPROTATION> Rotating group 2CH2CH3 by    -78.87253279768029     
Qu       2430 E=      -64.0781697585 steps=  310 RMS= 0.89035E-04 Markov E=    -65.21392865     t=      335.7
 GROUPROTATION> Rotating group NH2 by     27.01753975342013     
 GROUPROTATION> Rotating group AMIDE by     171.8450453373974     
 GROUPROTATION> Rotating group CH2CH31 by    -11.15098971090593     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.8080258038094     
Qu       2431 E=      -64.3834403673 steps=  229 RMS= 0.95537E-04 Markov E=    -65.21392865     t=      335.9
 GROUPROTATION> Rotating group NH2 by    -112.9146833675127     
 GROUPROTATION> Rotating group AMIDE by     98.85894553853966     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.032512778243662     
Qu       2432 E=      -60.4660415052 steps=  286 RMS= 0.69501E-04 Markov E=    -64.38344037     t=      336.0
 GROUPROTATION> Rotating group COO by     129.0821294215193     
 GROUPROTATION> Rotating group NH2 by     65.40542153665616     
 GROUPROTATION> Rotating group CH2CH31 by    -95.67776853422356     
 GROUPROTATION> Rotating group CH2CH32 by     162.7622261605007     
Qu       2433 E=      -64.2881933839 steps=  265 RMS= 0.61998E-04 Markov E=    -64.38344037     t=      336.2
 GROUPROTATION> Rotating group AMIDE by     32.03828890552252     
Qu       2434 E=      -64.2881933154 steps=  216 RMS= 0.67707E-04 Markov E=    -64.28819338     t=      336.3
 GROUPROTATION> Rotating group COO by    -15.07404603465380     
 GROUPROTATION> Rotating group AMIDE by    -169.0705047391854     
 GROUPROTATION> Rotating group CH2CH32 by     2.281666009267092     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.32857132484799     
Qu       2435 E=      -62.2704268828 steps=  300 RMS= 0.66665E-04 Markov E=    -64.28819332     t=      336.5
 GROUPROTATION> Rotating group NH2 by     124.4615634940474     
 GROUPROTATION> Rotating group CH2CH32 by    -53.42446871771811     
 GROUPROTATION> Rotating group O2CH2CH3 by    -128.8894714922974     
Qu       2436 E=      -64.7567028395 steps=  254 RMS= 0.49414E-04 Markov E=    -64.28819332     t=      336.6
 GROUPROTATION> Rotating group NH2 by     164.9263832046587     
 GROUPROTATION> Rotating group AMIDE by     61.86416038155693     
 GROUPROTATION> Rotating group CH2CH32 by     58.70846268453757     
 GROUPROTATION> Rotating group 2CH2CH3 by    -179.0045038763554     
 GROUPROTATION> Rotating group O2CH2CH3 by     114.5511785855671     
Qu       2437 E=      -54.5138339147 steps=  292 RMS= 0.57148E-04 Markov E=    -64.75670284     t=      336.8
 GROUPROTATION> Rotating group COO by    -30.30041517791441     
 GROUPROTATION> Rotating group NH2 by    -54.86271005052879     
 GROUPROTATION> Rotating group 2CH2CH3 by     33.27596694627849     
Qu       2438 E=      -64.7567028395 steps=  261 RMS= 0.42273E-04 Markov E=    -64.75670284     t=      336.9
 GROUPROTATION> Rotating group CH2CH32 by    -48.83976521155225     
 GROUPROTATION> Rotating group 2CH2CH3 by     122.4457201621076     
Qu       2439 E=      -62.0213111449 steps=  244 RMS= 0.96892E-04 Markov E=    -64.75670284     t=      337.1
 GROUPROTATION> Rotating group COO by    -7.737668065135538     
 GROUPROTATION> Rotating group NH2 by    -93.75966066786306     
Qu       2440 E=      -65.4411446468 steps=  206 RMS= 0.46952E-04 Markov E=    -64.75670284     t=      337.2
 GROUPROTATION> Rotating group COO by     92.23526064137873     
 GROUPROTATION> Rotating group NH2 by    -123.9933607258280     
 GROUPROTATION> Rotating group O2CH2CH3 by     123.0130913882719     
Qu       2441 E=      -65.1102145965 steps=  256 RMS= 0.43072E-04 Markov E=    -65.44114465     t=      337.3
 GROUPROTATION> Rotating group COO by     134.2726310778120     
 GROUPROTATION> Rotating group NH2 by     81.06955195931123     
 GROUPROTATION> Rotating group AMIDE by     3.367002667516124     
 GROUPROTATION> Rotating group CH2CH31 by     171.2077265532764     
 GROUPROTATION> Rotating group CH2CH32 by     30.50674482444053     
Qu       2442 E=      -63.1801129411 steps=  227 RMS= 0.12812E-04 Markov E=    -65.44114465     t=      337.4
 GROUPROTATION> Rotating group COO by    -144.9362608932292     
 GROUPROTATION> Rotating group NH2 by    -159.3082730528786     
 GROUPROTATION> Rotating group CH2CH32 by     26.46135907895262     
 GROUPROTATION> Rotating group 2CH2CH3 by     60.14311918322333     
Qu       2443 E=      -63.3367087711 steps=  259 RMS= 0.74071E-04 Markov E=    -63.18011294     t=      337.6
 GROUPROTATION> Rotating group NH2 by     38.98648262140397     
 GROUPROTATION> Rotating group O2CH2CH3 by    -137.8436893815327     
Qu       2444 E=      -64.6215807521 steps=  310 RMS= 0.69872E-04 Markov E=    -63.33670877     t=      337.8
 GROUPROTATION> Rotating group COO by     38.37278218036902     
 GROUPROTATION> Rotating group NH2 by     3.083033947719809     
 GROUPROTATION> Rotating group CH2CH31 by    -73.29471356113181     
 GROUPROTATION> Rotating group CH2CH32 by    -46.98937397078657     
 GROUPROTATION> Rotating group 2CH2CH3 by    -101.3839925338894     
Qu       2445 E=      -62.3901780860 steps=  238 RMS= 0.60742E-04 Markov E=    -64.62158075     t=      337.9
 GROUPROTATION> Rotating group NH2 by     95.86732723751619     
 GROUPROTATION> Rotating group CH2CH31 by     5.702330023977131     
 GROUPROTATION> Rotating group CH2CH32 by     12.30227331952939     
 GROUPROTATION> Rotating group O2CH2CH3 by    -136.3862800051625     
Qu       2446 E=      -62.1873118986 steps=  240 RMS= 0.69004E-04 Markov E=    -64.62158075     t=      338.0
 GROUPROTATION> Rotating group NH2 by    -27.17661859093202     
 GROUPROTATION> Rotating group CH2CH31 by     50.16930263725171     
 GROUPROTATION> Rotating group CH2CH32 by    -170.6545877959360     
 GROUPROTATION> Rotating group 2CH2CH3 by    -29.09447955529663     
 GROUPROTATION> Rotating group O2CH2CH3 by    -58.39732894103273     
Qu       2447 E=      -62.0822205682 steps=  237 RMS= 0.49417E-04 Markov E=    -62.18731190     t=      338.2
 GROUPROTATION> Rotating group COO by     128.7156311586899     
 GROUPROTATION> Rotating group NH2 by     108.6350056412763     
 GROUPROTATION> Rotating group AMIDE by     20.18989906776852     
 GROUPROTATION> Rotating group CH2CH31 by     141.5334208902346     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.23724228881120     
Qu       2448 E=      -63.3091041312 steps=  219 RMS= 0.54784E-04 Markov E=    -62.08222057     t=      338.3
 GROUPROTATION> Rotating group NH2 by    -69.39781977937332     
 GROUPROTATION> Rotating group AMIDE by    -123.6263689366464     
 GROUPROTATION> Rotating group CH2CH31 by    -123.8893716900591     
Qu       2449 E=      -61.8478007330 steps=  221 RMS= 0.66181E-04 Markov E=    -63.30910413     t=      338.4
 GROUPROTATION> Rotating group COO by     134.6721857869594     
 GROUPROTATION> Rotating group NH2 by     99.48471341630612     
 GROUPROTATION> Rotating group CH2CH31 by    -145.3388139609290     
 GROUPROTATION> Rotating group 2CH2CH3 by     155.9751167384493     
Qu       2450 E=      -55.0996799639 steps=  259 RMS= 0.90071E-04 Markov E=    -61.84780073     t=      338.5
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     170.1777436335945     
 GROUPROTATION> Rotating group AMIDE by     115.9414377899396     
Qu       2451 E=      -64.8018962794 steps=  200 RMS= 0.86211E-04 Markov E=    -61.84780073     t=      338.7
 GROUPROTATION> Rotating group NH2 by     98.79656171607917     
 GROUPROTATION> Rotating group CH2CH31 by     175.5131921081352     
 GROUPROTATION> Rotating group CH2CH32 by    -150.4062584828412     
 GROUPROTATION> Rotating group 2CH2CH3 by    -84.39440367192522     
Qu       2452 E=      -64.3262259923 steps=  215 RMS= 0.70503E-04 Markov E=    -64.80189628     t=      338.8
 GROUPROTATION> Rotating group COO by    -127.6036709291756     
 GROUPROTATION> Rotating group NH2 by     5.988489973059306     
 GROUPROTATION> Rotating group CH2CH32 by    -146.6082418906326     
Qu       2453 E=      -65.7929311451 steps=  228 RMS= 0.55355E-04 Markov E=    -64.32622599     t=      338.9
 GROUPROTATION> Rotating group COO by    -46.79052845579982     
 GROUPROTATION> Rotating group NH2 by    -33.57216071398128     
 GROUPROTATION> Rotating group AMIDE by     78.88892241201839     
 GROUPROTATION> Rotating group CH2CH32 by    -56.76982882127206     
Qu       2454 E=      -65.7929311466 steps=  256 RMS= 0.39091E-04 Markov E=    -65.79293115     t=      339.0
 GROUPROTATION> Rotating group NH2 by     54.34315716151794     
 GROUPROTATION> Rotating group AMIDE by    -145.4864280029651     
 GROUPROTATION> Rotating group CH2CH32 by     51.65770753118185     
 GROUPROTATION> Rotating group O2CH2CH3 by    -2.372199716110821     
Qu       2455 E=      -62.0722776258 steps=  254 RMS= 0.64893E-04 Markov E=    -65.79293115     t=      339.2
 GROUPROTATION> Rotating group NH2 by     165.6664480869997     
Qu       2456 E=      -65.4174786220 steps=  206 RMS= 0.45573E-04 Markov E=    -65.79293115     t=      339.3
 GROUPROTATION> Rotating group COO by     170.7548426100655     
 GROUPROTATION> Rotating group NH2 by     50.64334706042916     
 GROUPROTATION> Rotating group CH2CH31 by     137.4144920653183     
 GROUPROTATION> Rotating group CH2CH32 by    -86.82811842229196     
 GROUPROTATION> Rotating group O2CH2CH3 by    -154.8230797801548     
Qu       2457 E=      -66.3909809097 steps=  252 RMS= 0.57010E-04 Markov E=    -65.41747862     t=      339.4
 GROUPROTATION> Rotating group COO by    -124.8465477282086     
 GROUPROTATION> Rotating group NH2 by     28.07957731595266     
 GROUPROTATION> Rotating group 2CH2CH3 by     171.3756189313816     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.56792068281809     
Qu       2458 E=      -62.5174141804 steps=  341 RMS= 0.60988E-04 Markov E=    -66.39098091     t=      339.6
 GROUPROTATION> Rotating group CH2CH32 by     35.93755328219920     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.758844163506620     
 GROUPROTATION> Rotating group O2CH2CH3 by    -135.5991738420160     
Qu       2459 E=      -64.4338675176 steps=  247 RMS= 0.83031E-04 Markov E=    -66.39098091     t=      339.8
 GROUPROTATION> Rotating group COO by     82.69170374440195     
 GROUPROTATION> Rotating group AMIDE by     61.76082730211454     
 GROUPROTATION> Rotating group 2CH2CH3 by     40.51109772554731     
 GROUPROTATION> Rotating group O2CH2CH3 by    -34.32161209220426     
Qu       2460 E=      -64.4338675090 steps=  266 RMS= 0.54691E-04 Markov E=    -64.43386752     t=      339.9
 GROUPROTATION> Rotating group COO by     170.6091226619477     
 GROUPROTATION> Rotating group NH2 by    -20.72001335639256     
 GROUPROTATION> Rotating group CH2CH32 by    -117.5800781895491     
 GROUPROTATION> Rotating group 2CH2CH3 by     29.86042614173108     
Qu       2461 E=      -62.9669892734 steps=  239 RMS= 0.71277E-04 Markov E=    -64.43386751     t=      340.1
 GROUPROTATION> Rotating group NH2 by     169.5485161768290     
 GROUPROTATION> Rotating group AMIDE by    -36.45588227632297     
 GROUPROTATION> Rotating group 2CH2CH3 by    -89.18032348035401     
Qu       2462 E=      -64.5131597518 steps=  214 RMS= 0.94920E-04 Markov E=    -64.43386751     t=      340.2
 GROUPROTATION> Rotating group COO by     149.5708146183514     
Qu       2463 E=      -64.5131596780 steps=  199 RMS= 0.59394E-04 Markov E=    -64.51315975     t=      340.3
 GROUPROTATION> Rotating group COO by     65.53879357541020     
 GROUPROTATION> Rotating group NH2 by     163.3968608996089     
 GROUPROTATION> Rotating group CH2CH32 by    -134.0067322026357     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.2151526074660     
Qu       2464 E=      -58.5887397184 steps=  238 RMS= 0.96991E-04 Markov E=    -64.51315968     t=      340.4
 GROUPROTATION> Rotating group COO by    -44.47822762275824     
 GROUPROTATION> Rotating group NH2 by     156.5734462932503     
 GROUPROTATION> Rotating group CH2CH32 by    -40.65839364774721     
Qu       2465 E=      -64.1623804402 steps=  221 RMS= 0.55770E-04 Markov E=    -64.51315968     t=      340.6
 GROUPROTATION> Rotating group AMIDE by     117.0723427655421     
Qu       2466 E=      -60.7025606744 steps=  258 RMS= 0.44172E-04 Markov E=    -64.51315968     t=      340.7
 GROUPROTATION> Rotating group COO by     8.567496100959442     
 GROUPROTATION> Rotating group CH2CH31 by    -132.6074245775922     
 GROUPROTATION> Rotating group CH2CH32 by    -137.9756380909075     
Qu       2467 E=      -60.4742223036 steps=  223 RMS= 0.30769E-04 Markov E=    -60.70256067     t=      340.8
 GROUPROTATION> Rotating group COO by    -120.3779062427155     
 GROUPROTATION> Rotating group NH2 by     170.4613404508550     
 GROUPROTATION> Rotating group AMIDE by    -27.81087375271833     
Qu       2468 E=      -60.8127331864 steps=  230 RMS= 0.13626E-04 Markov E=    -60.47422230     t=      341.0
 GROUPROTATION> Rotating group NH2 by    -2.120789698829308     
 GROUPROTATION> Rotating group CH2CH31 by     89.15598769886975     
Qu       2469 E=      -58.9044105168 steps=  225 RMS= 0.79876E-04 Markov E=    -60.81273319     t=      341.1
 GROUPROTATION> Rotating group NH2 by    -142.2592151466006     
 GROUPROTATION> Rotating group AMIDE by    -73.91984747805921     
 GROUPROTATION> Rotating group CH2CH31 by     31.32978360355597     
Qu       2470 E=      -60.4742226501 steps=  236 RMS= 0.48616E-04 Markov E=    -60.81273319     t=      341.2
 GROUPROTATION> Rotating group NH2 by    -158.5238501319037     
 GROUPROTATION> Rotating group AMIDE by     85.09079059319151     
 GROUPROTATION> Rotating group CH2CH32 by    -32.56024165977041     
Qu       2471 E=      -64.3262260285 steps=  253 RMS= 0.44683E-04 Markov E=    -60.81273319     t=      341.3
 GROUPROTATION> Rotating group NH2 by     132.7342429955722     
 GROUPROTATION> Rotating group AMIDE by     49.85153980777437     
 GROUPROTATION> Rotating group CH2CH32 by    -22.52308458793445     
Qu       2472 E=      -63.9949488923 steps=  259 RMS= 0.83863E-04 Markov E=    -64.32622603     t=      341.5
 GROUPROTATION> Rotating group COO by    -104.9780926882988     
 GROUPROTATION> Rotating group 2CH2CH3 by     163.3831557309448     
Qu       2473 E=      -63.4218532207 steps=  232 RMS= 0.70494E-04 Markov E=    -63.99494889     t=      341.6
 GROUPROTATION> Rotating group NH2 by    -133.0396296894532     
 GROUPROTATION> Rotating group O2CH2CH3 by     179.5866624580154     
Qu       2474 E=      -65.8042002029 steps=  253 RMS= 0.61583E-04 Markov E=    -63.42185322     t=      341.8
 GROUPROTATION> Rotating group CH2CH31 by    -31.08558868905595     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.73218630329892     
Qu       2475 E=      -65.7829068162 steps=  255 RMS= 0.67563E-04 Markov E=    -65.80420020     t=      341.9
 GROUPROTATION> Rotating group NH2 by   -0.7211635556987517     
 GROUPROTATION> Rotating group CH2CH31 by    -37.49296776009788     
 GROUPROTATION> Rotating group CH2CH32 by    -172.6389007112896     
 GROUPROTATION> Rotating group O2CH2CH3 by     25.35336449276024     
Qu       2476 E=      -65.8365428111 steps=  290 RMS= 0.71451E-04 Markov E=    -65.78290682     t=      342.1
 GROUPROTATION> Rotating group COO by    -81.08228284971017     
 GROUPROTATION> Rotating group NH2 by    -71.02056328954129     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.9904792330018     
Qu       2477 E=      -63.1707410294 steps=  270 RMS= 0.61817E-04 Markov E=    -65.83654281     t=      342.2
 GROUPROTATION> Rotating group NH2 by     66.50688180298708     
 GROUPROTATION> Rotating group AMIDE by     94.22040717729251     
Qu       2478 E=      -65.2726339633 steps=  239 RMS= 0.64390E-04 Markov E=    -65.83654281     t=      342.4
 GROUPROTATION> Rotating group NH2 by    -108.6542514133185     
Qu       2479 E=      -65.8365426074 steps=  207 RMS= 0.75802E-04 Markov E=    -65.27263396     t=      342.5
 GROUPROTATION> Rotating group COO by     6.232814010478802     
 GROUPROTATION> Rotating group NH2 by    -79.52032338588120     
 GROUPROTATION> Rotating group AMIDE by     146.8039535282255     
 GROUPROTATION> Rotating group CH2CH31 by     110.9106395680760     
 GROUPROTATION> Rotating group CH2CH32 by    -77.96251253100638     
 GROUPROTATION> Rotating group 2CH2CH3 by     89.69564564743943     
Qu       2480 E=      -62.6387007335 steps=  324 RMS= 0.65648E-04 Markov E=    -65.83654261     t=      342.7
 GROUPROTATION> Rotating group CH2CH31 by    -45.32870338093061     
Qu       2481 E=      -65.8365425899 steps=  224 RMS= 0.79550E-04 Markov E=    -65.83654261     t=      342.8
 GROUPROTATION> Rotating group COO by     14.82686211665503     
 GROUPROTATION> Rotating group NH2 by     58.51974282306513     
Qu       2482 E=      -65.8365425662 steps=  212 RMS= 0.73642E-04 Markov E=    -65.83654259     t=      342.9
 GROUPROTATION> Rotating group COO by     3.304985699259877     
 GROUPROTATION> Rotating group NH2 by    -74.98779610069013     
 GROUPROTATION> Rotating group CH2CH32 by     46.98738432374322     
 GROUPROTATION> Rotating group O2CH2CH3 by     91.97213980174712     
Qu       2483 E=      -65.7929311456 steps=  245 RMS= 0.60002E-04 Markov E=    -65.83654257     t=      343.0
 GROUPROTATION> Rotating group COO by     120.3892086776975     
 GROUPROTATION> Rotating group NH2 by    -173.9846399277059     
 GROUPROTATION> Rotating group AMIDE by    -16.02847602083032     
 GROUPROTATION> Rotating group CH2CH32 by     91.31521042497310     
 GROUPROTATION> Rotating group O2CH2CH3 by     122.4265099117465     
Qu       2484 E=      -66.0781743484 steps=  307 RMS= 0.62100E-04 Markov E=    -65.79293115     t=      343.2
 GROUPROTATION> Rotating group COO by    -24.12378480276518     
 GROUPROTATION> Rotating group NH2 by     46.56141786068996     
 GROUPROTATION> Rotating group CH2CH31 by     165.5020466463599     
 GROUPROTATION> Rotating group O2CH2CH3 by     155.1120549290185     
Qu       2485 E=      -61.7590588323 steps=  278 RMS= 0.56328E-04 Markov E=    -66.07817435     t=      343.4
 GROUPROTATION> Rotating group NH2 by    -131.4620911457487     
 GROUPROTATION> Rotating group AMIDE by    -175.8752962199016     
 GROUPROTATION> Rotating group O2CH2CH3 by     54.96059361308950     
Qu       2486 E=      -65.0932319081 steps=  248 RMS= 0.70837E-04 Markov E=    -66.07817435     t=      343.5
 GROUPROTATION> Rotating group NH2 by     75.73009242753271     
 GROUPROTATION> Rotating group AMIDE by     124.1929247103454     
 GROUPROTATION> Rotating group CH2CH32 by    -76.84799922756061     
 GROUPROTATION> Rotating group 2CH2CH3 by     5.495188875357502     
Qu       2487 E=      -66.0634196849 steps=  257 RMS= 0.22404E-04 Markov E=    -66.07817435     t=      343.7
 GROUPROTATION> Rotating group COO by    -36.72822089250221     
 GROUPROTATION> Rotating group NH2 by     67.89311588009893     
 GROUPROTATION> Rotating group CH2CH31 by    -61.00943734930389     
 GROUPROTATION> Rotating group 2CH2CH3 by     92.43209106739421     
 GROUPROTATION> Rotating group O2CH2CH3 by    -1.587350940997008     
Qu       2488 E=      -64.5445617215 steps=  262 RMS= 0.86721E-04 Markov E=    -66.06341968     t=      343.8
 GROUPROTATION> Rotating group NH2 by    -165.4650344694416     
 GROUPROTATION> Rotating group CH2CH31 by    -13.35316022952112     
 GROUPROTATION> Rotating group CH2CH32 by     138.5411121267585     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.9680731710799     
Qu       2489 E=      -60.9069451329 steps=  233 RMS= 0.76019E-04 Markov E=    -66.06341968     t=      343.9
 GROUPROTATION> Rotating group NH2 by     166.1051795513367     
 GROUPROTATION> Rotating group AMIDE by    -118.7582157305511     
 GROUPROTATION> Rotating group CH2CH31 by    -38.65900168134573     
 GROUPROTATION> Rotating group CH2CH32 by    -65.69016947222231     
 GROUPROTATION> Rotating group 2CH2CH3 by     87.42361008102617     
Qu       2490 E=      -64.6721276034 steps=  364 RMS= 0.52794E-04 Markov E=    -66.06341968     t=      344.2
 GROUPROTATION> Rotating group NH2 by     164.9206903026532     
Qu       2491 E=      -64.0051124828 steps=  213 RMS= 0.72743E-04 Markov E=    -64.67212760     t=      344.3
 GROUPROTATION> Rotating group COO by     42.56196955407088     
 GROUPROTATION> Rotating group NH2 by     53.25087280657166     
 GROUPROTATION> Rotating group CH2CH31 by     96.58817534851370     
 GROUPROTATION> Rotating group O2CH2CH3 by    -177.8438714020244     
Qu       2492 E=      -64.5131599678 steps=  227 RMS= 0.89917E-04 Markov E=    -64.00511248     t=      344.4
 GROUPROTATION> Rotating group NH2 by    -106.1843802750537     
 GROUPROTATION> Rotating group AMIDE by    -176.2942982864265     
 GROUPROTATION> Rotating group CH2CH32 by     170.0754752080550     
Qu       2493 E=      -60.2192715544 steps=  234 RMS= 0.42514E-04 Markov E=    -64.51315997     t=      344.5
 GROUPROTATION> Rotating group NH2 by    -99.45993880366322     
Qu       2494 E=      -63.4205575730 steps=  201 RMS= 0.59519E-04 Markov E=    -64.51315997     t=      344.6
 GROUPROTATION> Rotating group NH2 by     155.4240767890579     
 GROUPROTATION> Rotating group AMIDE by    -155.0237054107748     
 GROUPROTATION> Rotating group CH2CH32 by    -58.68254575941825     
Qu       2495 E=      -61.0463328297 steps=  234 RMS= 0.41541E-04 Markov E=    -64.51315997     t=      344.8
 GROUPROTATION> Rotating group COO by    -129.8450303335488     
 GROUPROTATION> Rotating group NH2 by     149.5908741866992     
 GROUPROTATION> Rotating group CH2CH31 by     14.78338716038236     
 GROUPROTATION> Rotating group O2CH2CH3 by     98.80896784953123     
Qu       2496 E=      -66.3909806435 steps=  277 RMS= 0.83765E-04 Markov E=    -64.51315997     t=      344.9
 GROUPROTATION> Rotating group COO by     112.9841907463157     
 GROUPROTATION> Rotating group NH2 by    -32.68457488113187     
 GROUPROTATION> Rotating group AMIDE by    -141.1163695009407     
Qu       2497 E=      -64.6455802802 steps=  237 RMS= 0.24586E-04 Markov E=    -66.39098064     t=      345.1
 GROUPROTATION> Rotating group COO by    -107.8553024820330     
 GROUPROTATION> Rotating group CH2CH31 by     37.89945852116488     
 GROUPROTATION> Rotating group 2CH2CH3 by     25.04317594676911     
 GROUPROTATION> Rotating group O2CH2CH3 by    -59.52177062588416     
Qu       2498 E=      -66.3909809089 steps=  290 RMS= 0.80980E-04 Markov E=    -66.39098064     t=      345.2
 GROUPROTATION> Rotating group AMIDE by     69.18070617492032     
Qu       2499 E=      -66.3909809103 steps=  256 RMS= 0.54611E-04 Markov E=    -66.39098091     t=      345.4
 GROUPROTATION> Rotating group CH2CH32 by    -174.4263629999903     
 GROUPROTATION> Rotating group 2CH2CH3 by     128.6607815993625     
Qu       2500 E=      -63.8888634489 steps=  245 RMS= 0.87043E-04 Markov E=    -66.39098091     t=      345.5
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     26.92120087250002     
 GROUPROTATION> Rotating group NH2 by    -10.64714518419359     
 GROUPROTATION> Rotating group CH2CH31 by    -161.2579158700284     
Qu       2501 E=      -64.5452271452 steps=  216 RMS= 0.36716E-04 Markov E=    -66.39098091     t=      345.7
 GROUPROTATION> Rotating group O2CH2CH3 by     78.88912518363676     
Qu       2502 E=      -66.3909809096 steps=  331 RMS= 0.69025E-04 Markov E=    -66.39098091     t=      345.9
 GROUPROTATION> Rotating group COO by     143.0574052860633     
 GROUPROTATION> Rotating group AMIDE by     88.83760334931048     
 GROUPROTATION> Rotating group CH2CH31 by    -156.7671350569252     
Qu       2503 E=      -64.5452267476 steps=  260 RMS= 0.47773E-04 Markov E=    -66.39098091     t=      346.0
 GROUPROTATION> Rotating group COO by    -43.76638246639510     
 GROUPROTATION> Rotating group NH2 by    -137.4563715970257     
 GROUPROTATION> Rotating group AMIDE by    -151.5396644177442     
 GROUPROTATION> Rotating group CH2CH32 by    -48.26117919181372     
Qu       2504 E=      -64.5501264289 steps=  230 RMS= 0.99895E-04 Markov E=    -66.39098091     t=      346.1
 GROUPROTATION> Rotating group AMIDE by     18.03912837489962     
 GROUPROTATION> Rotating group CH2CH31 by    -103.0516913589799     
 GROUPROTATION> Rotating group CH2CH32 by    -11.73658967015461     
 GROUPROTATION> Rotating group O2CH2CH3 by     46.75610835860935     
Qu       2505 E=      -62.3298806627 steps=  289 RMS= 0.58844E-04 Markov E=    -64.55012643     t=      346.3
 GROUPROTATION> Rotating group COO by     136.0121049676002     
 GROUPROTATION> Rotating group NH2 by    -166.7492299621655     
 GROUPROTATION> Rotating group AMIDE by     94.02450685713836     
 GROUPROTATION> Rotating group CH2CH31 by     14.86667418083758     
 GROUPROTATION> Rotating group CH2CH32 by     87.02615605906129     
Qu       2506 E=      -66.3329553568 steps=  249 RMS= 0.33109E-04 Markov E=    -64.55012643     t=      346.4
 GROUPROTATION> Rotating group COO by    -131.9409004190294     
 GROUPROTATION> Rotating group NH2 by     32.60738038135980     
 GROUPROTATION> Rotating group 2CH2CH3 by    -32.17877437919902     
Qu       2507 E=      -66.3329557397 steps=  251 RMS= 0.98743E-04 Markov E=    -66.33295536     t=      346.6
Qu       2508 E=      -66.3329557397 steps=    0 RMS= 0.98743E-04 Markov E=    -66.33295574     t=      346.6
 GROUPROTATION> Rotating group COO by    -69.98721479203837     
 GROUPROTATION> Rotating group NH2 by     125.1129134688389     
 GROUPROTATION> Rotating group AMIDE by    -10.35728789287640     
Qu       2509 E=      -67.5682013115 steps=  227 RMS= 0.86558E-04 Markov E=    -66.33295574     t=      346.7
 GROUPROTATION> Rotating group COO by    -106.7808425746442     
 GROUPROTATION> Rotating group NH2 by     163.0799551668717     
 GROUPROTATION> Rotating group AMIDE by     119.6831298938347     
 GROUPROTATION> Rotating group CH2CH32 by     131.2396499145566     
 GROUPROTATION> Rotating group O2CH2CH3 by    -151.4595154682601     
Qu       2510 E=      -60.5562902189 steps=  302 RMS= 0.69290E-04 Markov E=    -67.56820131     t=      346.9
 GROUPROTATION> Rotating group COO by     27.39540220948749     
 GROUPROTATION> Rotating group NH2 by    -130.1537489168734     
 GROUPROTATION> Rotating group AMIDE by     87.08892955620108     
 GROUPROTATION> Rotating group 2CH2CH3 by     136.6580675222222     
Qu       2511 E=      -64.6670866231 steps=  281 RMS= 0.74357E-04 Markov E=    -67.56820131     t=      347.0
 GROUPROTATION> Rotating group CH2CH31 by    -69.00010530457378     
 GROUPROTATION> Rotating group O2CH2CH3 by     171.7371165246403     
Qu       2512 E=      -65.1766716925 steps=  216 RMS= 0.68303E-04 Markov E=    -67.56820131     t=      347.2
 GROUPROTATION> Rotating group NH2 by    -68.68853692341393     
 GROUPROTATION> Rotating group CH2CH31 by     110.3592467194827     
Qu       2513 E=      -66.4570583390 steps=  284 RMS= 0.29606E-04 Markov E=    -67.56820131     t=      347.3
 GROUPROTATION> Rotating group COO by     87.14258206136908     
 GROUPROTATION> Rotating group NH2 by    -164.7461809857040     
 GROUPROTATION> Rotating group AMIDE by    -151.9426701677228     
 GROUPROTATION> Rotating group CH2CH32 by     169.6661593586454     
Qu       2514 E=      -61.6970950949 steps=  254 RMS= 0.29933E-04 Markov E=    -67.56820131     t=      347.5
 GROUPROTATION> Rotating group COO by    -75.58375405570287     
 GROUPROTATION> Rotating group NH2 by     68.99557170554191     
 GROUPROTATION> Rotating group CH2CH31 by    -173.6352332647873     
Qu       2515 E=      -67.7948994183 steps=  247 RMS= 0.49179E-04 Markov E=    -67.56820131     t=      347.6
 GROUPROTATION> Rotating group COO by    -120.7102692089939     
 GROUPROTATION> Rotating group NH2 by    -77.50772266926805     
 GROUPROTATION> Rotating group CH2CH32 by     159.1739834619499     
Qu       2516 E=      -67.2887568288 steps=  242 RMS= 0.22438E-04 Markov E=    -67.79489942     t=      347.7
 GROUPROTATION> Rotating group NH2 by    -88.22885161849659     
 GROUPROTATION> Rotating group AMIDE by     132.3504180954528     
 GROUPROTATION> Rotating group O2CH2CH3 by    -167.7336572547125     
Qu       2517 E=      -59.4780130334 steps=  244 RMS= 0.31937E-04 Markov E=    -67.28875683     t=      347.9
 GROUPROTATION> Rotating group COO by     28.54389286518525     
 GROUPROTATION> Rotating group AMIDE by    -74.83124822275825     
 GROUPROTATION> Rotating group CH2CH31 by     58.38287918923380     
 GROUPROTATION> Rotating group CH2CH32 by    -115.4407970781786     
 GROUPROTATION> Rotating group 2CH2CH3 by    -123.2096644772789     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.57212239596966     
Qu       2518 E=      -60.9494734871 steps=  298 RMS= 0.71364E-04 Markov E=    -67.28875683     t=      348.0
 GROUPROTATION> Rotating group COO by     57.44221433958246     
 GROUPROTATION> Rotating group AMIDE by    -65.75387174459730     
 GROUPROTATION> Rotating group CH2CH31 by    -17.84124013429578     
Qu       2519 E=      -67.2887568253 steps=  243 RMS= 0.39185E-04 Markov E=    -67.28875683     t=      348.2
 GROUPROTATION> Rotating group NH2 by    -19.88660584847597     
 GROUPROTATION> Rotating group 2CH2CH3 by     109.1508919131495     
Qu       2520 E=      -65.5945105103 steps=  223 RMS= 0.93185E-04 Markov E=    -67.28875683     t=      348.3
 GROUPROTATION> Rotating group COO by     169.4679339111239     
 GROUPROTATION> Rotating group NH2 by    -19.60123191171379     
 GROUPROTATION> Rotating group 2CH2CH3 by     72.74440134758666     
Qu       2521 E=      -65.7829068970 steps=  255 RMS= 0.86248E-04 Markov E=    -65.59451051     t=      348.4
 GROUPROTATION> Rotating group COO by    -12.52617459656959     
 GROUPROTATION> Rotating group NH2 by     91.16425499789867     
 GROUPROTATION> Rotating group CH2CH32 by    -91.57553010037104     
 GROUPROTATION> Rotating group 2CH2CH3 by    -44.77768908488985     
 GROUPROTATION> Rotating group O2CH2CH3 by    -89.29491632539494     
Qu       2522 E=      -67.7948994183 steps=  274 RMS= 0.50973E-04 Markov E=    -65.78290690     t=      348.6
 GROUPROTATION> Rotating group COO by    -91.09012582292739     
 GROUPROTATION> Rotating group CH2CH31 by    -178.7361209162449     
 GROUPROTATION> Rotating group CH2CH32 by    -177.8606107928218     
 GROUPROTATION> Rotating group 2CH2CH3 by     124.1262931644318     
 GROUPROTATION> Rotating group O2CH2CH3 by     71.12780726732956     
Qu       2523 E=      -65.3581769961 steps=  249 RMS= 0.38542E-04 Markov E=    -67.79489942     t=      348.7
 GROUPROTATION> Rotating group COO by    -37.07627080730771     
 GROUPROTATION> Rotating group NH2 by    -161.6487354681543     
 GROUPROTATION> Rotating group CH2CH32 by     29.38728469693470     
 GROUPROTATION> Rotating group O2CH2CH3 by     83.61928059852686     
Qu       2524 E=      -65.8365433035 steps=  279 RMS= 0.63158E-04 Markov E=    -67.79489942     t=      348.9
 GROUPROTATION> Rotating group NH2 by     113.2609093016678     
 GROUPROTATION> Rotating group CH2CH32 by    -100.8191903246200     
 GROUPROTATION> Rotating group 2CH2CH3 by     133.3885468085300     
Qu       2525 E=      -57.1737755383 steps=  242 RMS= 0.69677E-04 Markov E=    -65.83654330     t=      349.0
 GROUPROTATION> Rotating group COO by    -22.16461382660914     
 GROUPROTATION> Rotating group NH2 by    -174.4605195553934     
 GROUPROTATION> Rotating group CH2CH31 by     27.84095747507743     
Qu       2526 E=      -64.6814485209 steps=  211 RMS= 0.79062E-04 Markov E=    -65.83654330     t=      349.1
 GROUPROTATION> Rotating group COO by    -87.52590758287982     
 GROUPROTATION> Rotating group NH2 by     121.0842636107803     
 GROUPROTATION> Rotating group CH2CH32 by    0.8801670479894907     
Qu       2527 E=      -65.8365432478 steps=  228 RMS= 0.40367E-04 Markov E=    -64.68144852     t=      349.3
 GROUPROTATION> Rotating group NH2 by    -96.46412590577395     
 GROUPROTATION> Rotating group AMIDE by    -6.610508430503117     
 GROUPROTATION> Rotating group CH2CH31 by     52.28299326855959     
Qu       2528 E=      -64.6814487741 steps=  216 RMS= 0.74052E-04 Markov E=    -65.83654325     t=      349.4
 GROUPROTATION> Rotating group COO by     47.83277601223656     
 GROUPROTATION> Rotating group NH2 by     9.729606823659909     
 GROUPROTATION> Rotating group CH2CH31 by    -134.7651650879257     
 GROUPROTATION> Rotating group CH2CH32 by    -28.28293270040058     
 GROUPROTATION> Rotating group O2CH2CH3 by     55.55520835742264     
Qu       2529 E=      -66.4827170034 steps=  267 RMS= 0.86058E-04 Markov E=    -65.83654325     t=      349.5
 GROUPROTATION> Rotating group COO by     164.1699827082423     
 GROUPROTATION> Rotating group NH2 by    -11.81488873499394     
 GROUPROTATION> Rotating group CH2CH31 by     90.83738819205792     
 GROUPROTATION> Rotating group CH2CH32 by     76.09573383059785     
 GROUPROTATION> Rotating group O2CH2CH3 by     152.8886596552580     
Qu       2530 E=      -65.1102138349 steps=  233 RMS= 0.39206E-04 Markov E=    -66.48271700     t=      349.7
 GROUPROTATION> Rotating group CH2CH31 by    -23.76351409516128     
 GROUPROTATION> Rotating group O2CH2CH3 by    -91.91463716731553     
Qu       2531 E=      -65.7829068372 steps=  233 RMS= 0.76893E-04 Markov E=    -65.11021383     t=      349.8
 GROUPROTATION> Rotating group COO by    -176.5338538458328     
 GROUPROTATION> Rotating group NH2 by    -18.65416056348177     
 GROUPROTATION> Rotating group CH2CH32 by    -164.0420040194355     
 GROUPROTATION> Rotating group O2CH2CH3 by    -2.263429493445646     
Qu       2532 E=      -65.8365433013 steps=  286 RMS= 0.95580E-04 Markov E=    -65.78290684     t=      350.0
 GROUPROTATION> Rotating group COO by     133.9132601575760     
Qu       2533 E=      -65.8365425062 steps=  197 RMS= 0.92503E-04 Markov E=    -65.83654330     t=      350.1
 GROUPROTATION> Rotating group COO by     165.5337432437282     
 GROUPROTATION> Rotating group NH2 by    -57.84477341641860     
 GROUPROTATION> Rotating group 2CH2CH3 by    -58.37750545928158     
Qu       2534 E=      -68.3789792749 steps=  259 RMS= 0.80054E-04 Markov E=    -65.83654251     t=      350.2
 GROUPROTATION> Rotating group COO by     120.5579672151459     
 GROUPROTATION> Rotating group CH2CH31 by     114.5388840376004     
Qu       2535 E=      -67.5682012753 steps=  217 RMS= 0.73218E-04 Markov E=    -68.37897927     t=      350.3
 GROUPROTATION> Rotating group COO by    -26.81488258017714     
Qu       2536 E=      -68.3789781044 steps=  192 RMS= 0.87446E-04 Markov E=    -68.37897927     t=      350.4
 GROUPROTATION> Rotating group CH2CH32 by    -167.5270861916119     
Qu       2537 E=      -64.9409662740 steps=  244 RMS= 0.66471E-04 Markov E=    -68.37897810     t=      350.6
 GROUPROTATION> Rotating group COO by    -128.3769893917112     
Qu       2538 E=      -68.3789789201 steps=  222 RMS= 0.37258E-04 Markov E=    -68.37897810     t=      350.7
 GROUPROTATION> Rotating group COO by     31.55945866187220     
 GROUPROTATION> Rotating group AMIDE by    -174.5085771030824     
Qu       2539 E=      -66.0634192445 steps=  211 RMS= 0.91602E-04 Markov E=    -68.37897892     t=      350.8
 GROUPROTATION> Rotating group COO by     46.71893728074244     
 GROUPROTATION> Rotating group CH2CH32 by    -169.2423254286855     
 GROUPROTATION> Rotating group 2CH2CH3 by    -136.1501594088217     
Qu       2540 E=      -54.1105831694 steps=  229 RMS= 0.80751E-04 Markov E=    -66.06341924     t=      350.9
 GROUPROTATION> Rotating group NH2 by     92.11544362138893     
 GROUPROTATION> Rotating group AMIDE by     96.47333538555625     
 GROUPROTATION> Rotating group CH2CH32 by    -120.9568382700028     
 GROUPROTATION> Rotating group 2CH2CH3 by    -72.32820110631862     
Qu       2541 E=      -64.6721273226 steps=  318 RMS= 0.92476E-04 Markov E=    -66.06341924     t=      351.1
 GROUPROTATION> Rotating group NH2 by     111.3955818780184     
 GROUPROTATION> Rotating group AMIDE by    -50.32865561495398     
Qu       2542 E=      -66.1531486922 steps=  230 RMS= 0.85436E-04 Markov E=    -66.06341924     t=      351.2
 GROUPROTATION> Rotating group NH2 by    -144.6504335678298     
 GROUPROTATION> Rotating group CH2CH31 by     85.79639545445050     
 GROUPROTATION> Rotating group CH2CH32 by    -169.1041188653297     
Qu       2543 E=      -64.5501256393 steps=  239 RMS= 0.91583E-04 Markov E=    -66.15314869     t=      351.4
 GROUPROTATION> Rotating group COO by     20.98746351402948     
 GROUPROTATION> Rotating group AMIDE by    -122.2324178521658     
 GROUPROTATION> Rotating group O2CH2CH3 by     173.9292667003162     
Qu       2544 E=      -62.4408705508 steps=  303 RMS= 0.96162E-04 Markov E=    -66.15314869     t=      351.6
 GROUPROTATION> Rotating group NH2 by    -121.8361660435767     
Qu       2545 E=      -66.0634190951 steps=  172 RMS= 0.98572E-04 Markov E=    -66.15314869     t=      351.7
 GROUPROTATION> Rotating group COO by    -160.3228159062379     
 GROUPROTATION> Rotating group NH2 by     39.62870291522756     
 GROUPROTATION> Rotating group AMIDE by    -99.71657280282037     
 GROUPROTATION> Rotating group CH2CH32 by    -147.3636571246496     
Qu       2546 E=      -65.2359960208 steps=  253 RMS= 0.59037E-04 Markov E=    -66.06341910     t=      351.8
 GROUPROTATION> Rotating group COO by    -22.45351749038182     
 GROUPROTATION> Rotating group CH2CH31 by    -38.32523806069063     
 GROUPROTATION> Rotating group CH2CH32 by     114.7376783231279     
Qu       2547 E=      -68.3789792518 steps=  221 RMS= 0.19932E-04 Markov E=    -65.23599602     t=      351.9
 GROUPROTATION> Rotating group COO by    -80.36741180400014     
 GROUPROTATION> Rotating group NH2 by     10.25993876485567     
Qu       2548 E=      -68.3789789579 steps=  217 RMS= 0.93935E-04 Markov E=    -68.37897925     t=      352.0
 GROUPROTATION> Rotating group COO by    -152.2337405935423     
 GROUPROTATION> Rotating group NH2 by     64.16730141234675     
 GROUPROTATION> Rotating group CH2CH32 by    -57.88633777610060     
 GROUPROTATION> Rotating group 2CH2CH3 by     16.44986747774844     
Qu       2549 E=      -67.7948991700 steps=  249 RMS= 0.65448E-04 Markov E=    -68.37897896     t=      352.2
 GROUPROTATION> Rotating group COO by    -107.5346556603172     
 GROUPROTATION> Rotating group CH2CH32 by     44.78762069404389     
Qu       2550 E=      -67.7948994153 steps=  240 RMS= 0.85418E-04 Markov E=    -67.79489917     t=      352.3
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     142.6403266300953     
 GROUPROTATION> Rotating group O2CH2CH3 by     108.4643765025673     
Qu       2551 E=      -65.2726339737 steps=  254 RMS= 0.76771E-04 Markov E=    -67.79489942     t=      352.5
 GROUPROTATION> Rotating group NH2 by     96.95230221470445     
 GROUPROTATION> Rotating group AMIDE by     164.7282845452268     
 GROUPROTATION> Rotating group CH2CH31 by     73.49553423230489     
Qu       2552 E=      -64.0781697598 steps=  226 RMS= 0.39816E-04 Markov E=    -67.79489942     t=      352.6
 GROUPROTATION> Rotating group COO by    -163.7128622215237     
 GROUPROTATION> Rotating group NH2 by     27.92706995074810     
 GROUPROTATION> Rotating group AMIDE by     177.3435845840625     
 GROUPROTATION> Rotating group CH2CH31 by    -95.89373089483504     
Qu       2553 E=      -65.2587016217 steps=  219 RMS= 0.15261E-04 Markov E=    -67.79489942     t=      352.7
 GROUPROTATION> Rotating group COO by    -101.8025406536542     
 GROUPROTATION> Rotating group NH2 by     119.6162088115574     
 GROUPROTATION> Rotating group AMIDE by    -62.55681924676490     
Qu       2554 E=      -67.1538356886 steps=  240 RMS= 0.78575E-04 Markov E=    -67.79489942     t=      352.8
 GROUPROTATION> Rotating group CH2CH32 by    -103.4306564480841     
Qu       2555 E=      -64.0051121030 steps=  229 RMS= 0.98063E-04 Markov E=    -67.15383569     t=      353.0
 GROUPROTATION> Rotating group COO by     160.2440601387722     
 GROUPROTATION> Rotating group NH2 by     159.4772197386672     
 GROUPROTATION> Rotating group CH2CH31 by    -178.7677615496703     
 GROUPROTATION> Rotating group CH2CH32 by    -68.06909877950515     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.35924094324389     
Qu       2556 E=      -66.7792603974 steps=  333 RMS= 0.98042E-04 Markov E=    -67.15383569     t=      353.2
 GROUPROTATION> Rotating group NH2 by     55.92329715174095     
 GROUPROTATION> Rotating group AMIDE by    -3.490106325710878     
 GROUPROTATION> Rotating group CH2CH32 by    -47.70547638367129     
Qu       2557 E=      -66.7792603171 steps=  221 RMS= 0.57763E-04 Markov E=    -66.77926040     t=      353.3
 GROUPROTATION> Rotating group COO by     18.18379976740992     
 GROUPROTATION> Rotating group AMIDE by     96.53287335969000     
 GROUPROTATION> Rotating group 2CH2CH3 by     140.3492470438717     
Qu       2558 E=      -62.1172544540 steps=  313 RMS= 0.94379E-04 Markov E=    -66.77926032     t=      353.5
 GROUPROTATION> Rotating group NH2 by    -131.9578483826562     
 GROUPROTATION> Rotating group CH2CH32 by    -26.89603104385823     
 GROUPROTATION> Rotating group O2CH2CH3 by     128.2694131067154     
Qu       2559 E=      -66.2312667616 steps=  303 RMS= 0.57606E-04 Markov E=    -66.77926032     t=      353.6
 GROUPROTATION> Rotating group COO by     5.785364530164463     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.75898969144180     
Qu       2560 E=      -65.6872610659 steps=  219 RMS= 0.72503E-04 Markov E=    -66.77926032     t=      353.8
 GROUPROTATION> Rotating group NH2 by     25.85820212387378     
 GROUPROTATION> Rotating group CH2CH31 by     121.0901929485588     
Qu       2561 E=      -64.9409662729 steps=  211 RMS= 0.91903E-04 Markov E=    -65.68726107     t=      353.9
 GROUPROTATION> Rotating group NH2 by    -74.93268306033852     
 GROUPROTATION> Rotating group AMIDE by    -155.8167885563030     
 GROUPROTATION> Rotating group CH2CH32 by     100.8721361183822     
 GROUPROTATION> Rotating group 2CH2CH3 by    -42.43460056200254     
Qu       2562 E=      -64.9480479535 steps=  281 RMS= 0.45209E-04 Markov E=    -64.94096627     t=      354.0
 GROUPROTATION> Rotating group COO by     23.90389903748078     
 GROUPROTATION> Rotating group NH2 by     132.9283700788313     
 GROUPROTATION> Rotating group CH2CH31 by     123.7319027218082     
 GROUPROTATION> Rotating group O2CH2CH3 by    -94.90576750355606     
Qu       2563 E=      -61.3818129196 steps=  247 RMS= 0.70226E-04 Markov E=    -64.94804795     t=      354.2
 GROUPROTATION> Rotating group COO by     83.94864903874664     
 GROUPROTATION> Rotating group NH2 by    -19.18582098476987     
 GROUPROTATION> Rotating group CH2CH32 by     72.80887358173287     
 GROUPROTATION> Rotating group O2CH2CH3 by     104.7964662562688     
Qu       2564 E=      -62.4478558048 steps=  258 RMS= 0.44547E-04 Markov E=    -64.94804795     t=      354.3
 GROUPROTATION> Rotating group O2CH2CH3 by    -177.9158518535646     
Qu       2565 E=      -61.0781953760 steps=  266 RMS= 0.53493E-04 Markov E=    -64.94804795     t=      354.5
 GROUPROTATION> Rotating group NH2 by    -151.0883797128796     
Qu       2566 E=      -66.1531490456 steps=  211 RMS= 0.60077E-04 Markov E=    -64.94804795     t=      354.6
 GROUPROTATION> Rotating group COO by     5.643521385118957     
Qu       2567 E=      -66.1531489753 steps=  157 RMS= 0.65776E-04 Markov E=    -66.15314905     t=      354.7
 GROUPROTATION> Rotating group NH2 by     97.61261989919501     
 GROUPROTATION> Rotating group CH2CH32 by    -131.6503499460331     
Qu       2568 E=      -61.7881312763 steps=  241 RMS= 0.44440E-04 Markov E=    -66.15314898     t=      354.8
 GROUPROTATION> Rotating group COO by     152.5922683233617     
 GROUPROTATION> Rotating group AMIDE by    -84.48472534813834     
 GROUPROTATION> Rotating group CH2CH32 by    -18.20918430679761     
 GROUPROTATION> Rotating group O2CH2CH3 by    -134.1966848066974     
Qu       2569 E=      -62.4408705535 steps=  263 RMS= 0.60417E-04 Markov E=    -66.15314898     t=      355.0
 GROUPROTATION> Rotating group COO by     150.7793428842313     
 GROUPROTATION> Rotating group CH2CH31 by    -17.44123734674517     
 GROUPROTATION> Rotating group 2CH2CH3 by    -138.9069564749244     
Qu       2570 E=      -61.0695328086 steps=  226 RMS= 0.50062E-04 Markov E=    -66.15314898     t=      355.1
 GROUPROTATION> Rotating group COO by    -126.3740142469470     
 GROUPROTATION> Rotating group AMIDE by     40.58486304886198     
 GROUPROTATION> Rotating group O2CH2CH3 by    -42.91079923255528     
Qu       2571 E=      -66.1531487404 steps=  280 RMS= 0.58431E-04 Markov E=    -66.15314898     t=      355.2
 GROUPROTATION> Rotating group COO by     154.7279620196230     
 GROUPROTATION> Rotating group NH2 by     92.25796680104003     
 GROUPROTATION> Rotating group CH2CH32 by    -154.1390677842020     
Qu       2572 E=      -61.7881312757 steps=  271 RMS= 0.41987E-04 Markov E=    -66.15314874     t=      355.4
 GROUPROTATION> Rotating group NH2 by    -140.6154877810914     
 GROUPROTATION> Rotating group AMIDE by     59.19237783292683     
 GROUPROTATION> Rotating group CH2CH31 by     56.01248008033188     
Qu       2573 E=      -66.0634192570 steps=  238 RMS= 0.17240E-04 Markov E=    -66.15314874     t=      355.5
 GROUPROTATION> Rotating group COO by     5.624989577253814     
 GROUPROTATION> Rotating group NH2 by     36.79276557642036     
 GROUPROTATION> Rotating group CH2CH31 by     93.80771205684013     
Qu       2574 E=      -65.2139283395 steps=  216 RMS= 0.99287E-04 Markov E=    -66.06341926     t=      355.6
 GROUPROTATION> Rotating group COO by     155.4871615743099     
 GROUPROTATION> Rotating group AMIDE by     18.68170783888199     
 GROUPROTATION> Rotating group CH2CH31 by    -61.83368075320998     
 GROUPROTATION> Rotating group CH2CH32 by     75.68865259252075     
Qu       2575 E=      -64.9976996124 steps=  273 RMS= 0.37399E-04 Markov E=    -65.21392834     t=      355.8
 GROUPROTATION> Rotating group COO by    -78.04122097937440     
 GROUPROTATION> Rotating group NH2 by    -151.3170372325825     
 GROUPROTATION> Rotating group CH2CH32 by     66.37470388064726     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.17068497604599     
Qu       2576 E=      -63.8848405128 steps=  298 RMS= 0.65169E-04 Markov E=    -64.99769961     t=      356.0
 GROUPROTATION> Rotating group NH2 by    -107.6004709163359     
Qu       2577 E=      -65.0932318196 steps=  195 RMS= 0.67954E-04 Markov E=    -63.88484051     t=      356.1
 GROUPROTATION> Rotating group COO by    -145.1075403885662     
 GROUPROTATION> Rotating group CH2CH32 by    -93.62167127079412     
Qu       2578 E=      -66.1531487394 steps=  222 RMS= 0.75215E-04 Markov E=    -65.09323182     t=      356.2
 GROUPROTATION> Rotating group COO by    -87.94929972663623     
Qu       2579 E=      -66.1531486664 steps=  238 RMS= 0.55882E-04 Markov E=    -66.15314874     t=      356.3
 GROUPROTATION> Rotating group NH2 by    -55.93382591352421     
 GROUPROTATION> Rotating group AMIDE by    -116.9649072306655     
 GROUPROTATION> Rotating group CH2CH31 by     111.9494366304763     
 GROUPROTATION> Rotating group CH2CH32 by     109.6234355090207     
 GROUPROTATION> Rotating group 2CH2CH3 by     156.7789480552599     
Qu       2580 E=      -60.8842074335 steps=  282 RMS= 0.55442E-04 Markov E=    -66.15314867     t=      356.5
 GROUPROTATION> Rotating group CH2CH31 by     173.0466290504380     
 GROUPROTATION> Rotating group O2CH2CH3 by     121.8686352675923     
Qu       2581 E=      -63.6023662909 steps=  283 RMS= 0.93499E-04 Markov E=    -66.15314867     t=      356.7
 GROUPROTATION> Rotating group NH2 by    -95.03411313580372     
 GROUPROTATION> Rotating group AMIDE by    -150.2467965462461     
 GROUPROTATION> Rotating group CH2CH32 by    -12.88499721993326     
 GROUPROTATION> Rotating group O2CH2CH3 by    -29.61429820990859     
Qu       2582 E=      -68.3789789402 steps=  269 RMS= 0.55194E-04 Markov E=    -66.15314867     t=      356.8
 GROUPROTATION> Rotating group NH2 by   -0.7788600533111900     
 GROUPROTATION> Rotating group AMIDE by    -170.0359163496701     
Qu       2583 E=      -66.0634192001 steps=  211 RMS= 0.61749E-04 Markov E=    -68.37897894     t=      356.9
 GROUPROTATION> Rotating group COO by     50.48805394876712     
 GROUPROTATION> Rotating group AMIDE by     99.60618443559194     
 GROUPROTATION> Rotating group CH2CH31 by    -34.01858144594211     
 GROUPROTATION> Rotating group 2CH2CH3 by     179.3821927777302     
Qu       2584 E=      -65.8365428122 steps=  374 RMS= 0.46138E-04 Markov E=    -66.06341920     t=      357.1
 GROUPROTATION> Rotating group COO by     141.3620282539986     
 GROUPROTATION> Rotating group CH2CH31 by     18.12573713927909     
 GROUPROTATION> Rotating group O2CH2CH3 by     43.77373719194416     
Qu       2585 E=      -65.8365433035 steps=  264 RMS= 0.77843E-04 Markov E=    -65.83654281     t=      357.3
 GROUPROTATION> Rotating group COO by     116.2686597263927     
 GROUPROTATION> Rotating group NH2 by    -123.5286214594345     
 GROUPROTATION> Rotating group AMIDE by    -100.6050030514384     
 GROUPROTATION> Rotating group CH2CH32 by     167.3262688179322     
Qu       2586 E=      -62.4478551589 steps=  265 RMS= 0.95338E-04 Markov E=    -65.83654330     t=      357.4
 GROUPROTATION> Rotating group COO by    -84.90025157264054     
 GROUPROTATION> Rotating group NH2 by     11.72987734239092     
 GROUPROTATION> Rotating group CH2CH31 by     30.65898827080044     
Qu       2587 E=      -65.8365427485 steps=  217 RMS= 0.77192E-04 Markov E=    -65.83654330     t=      357.6
 GROUPROTATION> Rotating group COO by    -76.99240399587866     
 GROUPROTATION> Rotating group CH2CH32 by     96.39299486950721     
Qu       2588 E=      -65.8042006588 steps=  243 RMS= 0.59627E-04 Markov E=    -65.83654275     t=      357.7
 GROUPROTATION> Rotating group NH2 by     50.03606606870800     
 GROUPROTATION> Rotating group CH2CH32 by    -7.150816845842805     
Qu       2589 E=      -65.8041988191 steps=  206 RMS= 0.82398E-04 Markov E=    -65.80420066     t=      357.8
 GROUPROTATION> Rotating group COO by    -103.6383743158767     
 GROUPROTATION> Rotating group CH2CH31 by    -162.5801029734519     
 GROUPROTATION> Rotating group CH2CH32 by     152.8144700475718     
Qu       2590 E=      -67.3979665085 steps=  243 RMS= 0.61857E-04 Markov E=    -65.80419882     t=      358.0
 GROUPROTATION> Rotating group AMIDE by    -102.8754816277028     
 GROUPROTATION> Rotating group CH2CH31 by    -9.456225101033311     
Qu       2591 E=      -64.9372019127 steps=  223 RMS= 0.45146E-04 Markov E=    -67.39796651     t=      358.1
 GROUPROTATION> Rotating group NH2 by    -21.62557207487320     
 GROUPROTATION> Rotating group CH2CH31 by    -68.14651731568524     
 GROUPROTATION> Rotating group 2CH2CH3 by    -168.2605228428942     
Qu       2592 E=      -66.9138844091 steps=  240 RMS= 0.62302E-04 Markov E=    -67.39796651     t=      358.2
 GROUPROTATION> Rotating group CH2CH31 by    -114.4926668309117     
 GROUPROTATION> Rotating group 2CH2CH3 by     163.7009316086780     
Qu       2593 E=      -66.9138844090 steps=  277 RMS= 0.64958E-04 Markov E=    -67.39796651     t=      358.4
 GROUPROTATION> Rotating group NH2 by    -46.51265231090217     
 GROUPROTATION> Rotating group AMIDE by    -40.69280105540019     
 GROUPROTATION> Rotating group CH2CH32 by     55.08344239744559     
Qu       2594 E=      -67.3979665079 steps=  240 RMS= 0.73252E-04 Markov E=    -67.39796651     t=      358.5
 GROUPROTATION> Rotating group COO by    -88.74904598570652     
 GROUPROTATION> Rotating group NH2 by    -28.04607861526954     
 GROUPROTATION> Rotating group AMIDE by    -111.3130112812027     
 GROUPROTATION> Rotating group CH2CH31 by    -134.6575093011174     
Qu       2595 E=      -63.6994895537 steps=  252 RMS= 0.46917E-04 Markov E=    -67.39796651     t=      358.6
 GROUPROTATION> Rotating group COO by    -113.5857346403027     
 GROUPROTATION> Rotating group NH2 by    -28.35362822627538     
Qu       2596 E=      -67.3979669683 steps=  222 RMS= 0.56257E-04 Markov E=    -67.39796651     t=      358.8
 GROUPROTATION> Rotating group COO by     59.20783679692745     
 GROUPROTATION> Rotating group CH2CH31 by     30.47014005134262     
 GROUPROTATION> Rotating group O2CH2CH3 by    -64.67842096749584     
Qu       2597 E=      -67.3979669964 steps=  285 RMS= 0.99589E-04 Markov E=    -67.39796697     t=      358.9
 GROUPROTATION> Rotating group NH2 by     169.2486504381589     
 GROUPROTATION> Rotating group AMIDE by     170.2268377456638     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.3193473410000     
 GROUPROTATION> Rotating group O2CH2CH3 by    -124.4812386561584     
Qu       2598 E=      -63.3626546529 steps=  258 RMS= 0.67296E-04 Markov E=    -67.39796700     t=      359.1
 GROUPROTATION> Rotating group 2CH2CH3 by     49.58527289464790     
 GROUPROTATION> Rotating group O2CH2CH3 by     170.1365170559254     
Qu       2599 E=      -64.6259364115 steps=  255 RMS= 0.69951E-04 Markov E=    -67.39796700     t=      359.2
 GROUPROTATION> Rotating group COO by    -86.25407259039817     
 GROUPROTATION> Rotating group NH2 by     93.30981970677340     
 GROUPROTATION> Rotating group CH2CH32 by     21.16253977827594     
 GROUPROTATION> Rotating group O2CH2CH3 by    -167.9365600946932     
Qu       2600 E=      -63.7631473397 steps=  229 RMS= 0.91627E-04 Markov E=    -67.39796700     t=      359.3
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 CH2CH31 by     127.5292306899640     
 GROUPROTATION> Rotating group CH2CH32 by     170.5898969977272     
 GROUPROTATION> Rotating group O2CH2CH3 by     41.47967474669403     
Qu       2601 E=      -67.7948994175 steps=  271 RMS= 0.93423E-04 Markov E=    -63.76314734     t=      359.5
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.2928950166468     
Qu       2602 E=      -65.4174788229 steps=  209 RMS= 0.75130E-04 Markov E=    -67.79489942     t=      359.7
 GROUPROTATION> Rotating group NH2 by     21.22298175280747     
 GROUPROTATION> Rotating group AMIDE by    -35.33390384080314     
 GROUPROTATION> Rotating group CH2CH31 by     141.4501963748642     
 GROUPROTATION> Rotating group CH2CH32 by    -15.27116488166564     
 GROUPROTATION> Rotating group O2CH2CH3 by     131.8585652436099     
Qu       2603 E=      -65.2549830730 steps=  248 RMS= 0.82245E-04 Markov E=    -67.79489942     t=      359.8
 GROUPROTATION> Rotating group COO by    -97.75837456422911     
 GROUPROTATION> Rotating group NH2 by    -139.0499597424859     
 GROUPROTATION> Rotating group O2CH2CH3 by     90.38298106161389     
Qu       2604 E=      -65.1766714815 steps=  243 RMS= 0.96035E-04 Markov E=    -65.25498307     t=      359.9
 GROUPROTATION> Rotating group COO by     11.20582426832590     
 GROUPROTATION> Rotating group NH2 by    -1.016590839283720     
 GROUPROTATION> Rotating group O2CH2CH3 by    -79.69200771326409     
Qu       2605 E=      -65.8033259496 steps=  226 RMS= 0.92256E-04 Markov E=    -65.17667148     t=      360.1
 GROUPROTATION> Rotating group COO by     100.3036274380303     
 GROUPROTATION> Rotating group NH2 by    -81.80370068896519     
 GROUPROTATION> Rotating group AMIDE by     123.0556736283145     
 GROUPROTATION> Rotating group CH2CH31 by     22.54452403454540     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.81690533708933     
Qu       2606 E=      -62.4577739048 steps=  272 RMS= 0.44508E-04 Markov E=    -65.80332595     t=      360.2
 GROUPROTATION> Rotating group COO by    -13.98602910392577     
 GROUPROTATION> Rotating group NH2 by    -139.2851383085436     
 GROUPROTATION> Rotating group AMIDE by    -10.91251155708064     
 GROUPROTATION> Rotating group CH2CH31 by    -25.95674340398159     
 GROUPROTATION> Rotating group 2CH2CH3 by    -120.6705906435026     
Qu       2607 E=      -65.3106668089 steps=  265 RMS= 0.65519E-04 Markov E=    -62.45777390     t=      360.4
 GROUPROTATION> Rotating group CH2CH32 by    -126.8072083353327     
 GROUPROTATION> Rotating group O2CH2CH3 by     32.73973143442616     
Qu       2608 E=      -64.6455800792 steps=  213 RMS= 0.92276E-04 Markov E=    -65.31066681     t=      360.5
 GROUPROTATION> Rotating group CH2CH32 by     89.05112537851454     
 GROUPROTATION> Rotating group 2CH2CH3 by     27.19003555386260     
 GROUPROTATION> Rotating group O2CH2CH3 by    -83.86085643568731     
Qu       2609 E=      -61.8420055687 steps=  256 RMS= 0.95261E-04 Markov E=    -64.64558008     t=      360.6
 GROUPROTATION> Rotating group NH2 by    -58.50904763418962     
 GROUPROTATION> Rotating group CH2CH31 by     81.78976236361645     
 GROUPROTATION> Rotating group CH2CH32 by    -176.1152378309033     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.78640389678544     
Qu       2610 E=      -63.4897253256 steps=  289 RMS= 0.34252E-04 Markov E=    -64.64558008     t=      360.8
 GROUPROTATION> Rotating group NH2 by    -103.0695528256782     
 GROUPROTATION> Rotating group AMIDE by     83.51980316815681     
 GROUPROTATION> Rotating group CH2CH31 by    -28.07119908727038     
Qu       2611 E=      -66.9138847705 steps=  248 RMS= 0.89565E-04 Markov E=    -64.64558008     t=      360.9
 GROUPROTATION> Rotating group NH2 by    -48.43638638797886     
 GROUPROTATION> Rotating group CH2CH32 by    -45.67654098110339     
Qu       2612 E=      -66.9138847700 steps=  226 RMS= 0.68347E-04 Markov E=    -66.91388477     t=      361.0
 GROUPROTATION> Rotating group COO by     92.40760619749739     
 GROUPROTATION> Rotating group NH2 by     84.92774499141294     
 GROUPROTATION> Rotating group CH2CH32 by     84.13309777459347     
Qu       2613 E=      -67.0188026465 steps=  244 RMS= 0.90540E-04 Markov E=    -66.91388477     t=      361.2
 GROUPROTATION> Rotating group COO by    -43.47820483915806     
 GROUPROTATION> Rotating group NH2 by     51.09521124295197     
 GROUPROTATION> Rotating group 2CH2CH3 by     17.47074959824426     
Qu       2614 E=      -67.0188034710 steps=  229 RMS= 0.69643E-04 Markov E=    -67.01880265     t=      361.3
 GROUPROTATION> Rotating group AMIDE by    -48.08783953536651     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.24020356083783     
Qu       2615 E=      -65.2549827275 steps=  236 RMS= 0.63366E-04 Markov E=    -67.01880347     t=      361.4
 GROUPROTATION> Rotating group AMIDE by     90.53705488340685     
 GROUPROTATION> Rotating group CH2CH32 by     60.47998195029001     
Qu       2616 E=      -64.3637530353 steps=  261 RMS= 0.32511E-04 Markov E=    -67.01880347     t=      361.6
 GROUPROTATION> Rotating group NH2 by     112.5375625365894     
 GROUPROTATION> Rotating group 2CH2CH3 by    -148.2902835146523     
Qu       2617 E=      -63.6824726622 steps=  261 RMS= 0.79108E-04 Markov E=    -67.01880347     t=      361.7
 GROUPROTATION> Rotating group COO by     126.3794903331212     
 GROUPROTATION> Rotating group AMIDE by    -42.45599745912094     
 GROUPROTATION> Rotating group 2CH2CH3 by     111.1489030391889     
Qu       2618 E=      -65.2549830962 steps=  273 RMS= 0.68415E-04 Markov E=    -67.01880347     t=      361.9
 GROUPROTATION> Rotating group COO by    -35.13749196631134     
 GROUPROTATION> Rotating group NH2 by    -84.80625397952112     
 GROUPROTATION> Rotating group AMIDE by     122.8634871422091     
 GROUPROTATION> Rotating group CH2CH31 by    -35.97463020037099     
Qu       2619 E=      -65.2139286803 steps=  243 RMS= 0.31375E-04 Markov E=    -67.01880347     t=      362.0
 GROUPROTATION> Rotating group COO by    -74.16140104993326     
 GROUPROTATION> Rotating group AMIDE by     101.5901254169544     
 GROUPROTATION> Rotating group CH2CH31 by    -170.3886671271879     
 GROUPROTATION> Rotating group O2CH2CH3 by    -69.29504545606963     
Qu       2620 E=      -66.1531486222 steps=  295 RMS= 0.92503E-04 Markov E=    -67.01880347     t=      362.2
 GROUPROTATION> Rotating group NH2 by    -152.9548074870403     
 GROUPROTATION> Rotating group AMIDE by    -102.9618427575387     
 GROUPROTATION> Rotating group CH2CH31 by    -117.3619763296241     
Qu       2621 E=      -66.0634192152 steps=  251 RMS= 0.78776E-04 Markov E=    -67.01880347     t=      362.3
 GROUPROTATION> Rotating group COO by    -118.7976467804285     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.8663133524800     
 GROUPROTATION> Rotating group O2CH2CH3 by     75.65872647904193     
Qu       2622 E=      -60.9494743011 steps=  282 RMS= 0.85113E-04 Markov E=    -66.06341922     t=      362.5
 GROUPROTATION> Rotating group COO by    -95.70633915090733     
 GROUPROTATION> Rotating group AMIDE by     145.5784234422118     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.00755765529667     
Qu       2623 E=      -68.3789791192 steps=  255 RMS= 0.91671E-04 Markov E=    -66.06341922     t=      362.6
 GROUPROTATION> Rotating group CH2CH31 by    -85.23918842655128     
Qu       2624 E=      -67.5412848537 steps=  215 RMS= 0.79910E-04 Markov E=    -68.37897912     t=      362.8
 GROUPROTATION> Rotating group COO by    -152.1468149853152     
 GROUPROTATION> Rotating group CH2CH31 by    -36.97888161217787     
Qu       2625 E=      -67.5412845195 steps=  221 RMS= 0.46429E-04 Markov E=    -67.54128485     t=      362.9
 GROUPROTATION> Rotating group NH2 by     102.4454039785289     
 GROUPROTATION> Rotating group AMIDE by    -22.63059890996705     
 GROUPROTATION> Rotating group CH2CH32 by     167.3752796232397     
 GROUPROTATION> Rotating group O2CH2CH3 by     45.20306864898055     
Qu       2626 E=      -66.0157138326 steps=  287 RMS= 0.43266E-04 Markov E=    -67.54128452     t=      363.0
 GROUPROTATION> Rotating group COO by     18.35271714063328     
 GROUPROTATION> Rotating group NH2 by    -28.47120979912892     
 GROUPROTATION> Rotating group AMIDE by    -70.80505200413899     
 GROUPROTATION> Rotating group CH2CH32 by     95.24390898093122     
Qu       2627 E=      -66.4590477485 steps=  274 RMS= 0.17977E-04 Markov E=    -67.54128452     t=      363.2
 GROUPROTATION> Rotating group COO by    -54.66422306171974     
 GROUPROTATION> Rotating group NH2 by    -87.57698598029808     
 GROUPROTATION> Rotating group CH2CH32 by    -138.6285682730501     
Qu       2628 E=      -65.6762864791 steps=  295 RMS= 0.33206E-04 Markov E=    -67.54128452     t=      363.4
 GROUPROTATION> Rotating group COO by     157.6494662574941     
 GROUPROTATION> Rotating group CH2CH31 by     61.49250411709835     
Qu       2629 E=      -65.6762869020 steps=  274 RMS= 0.61162E-04 Markov E=    -65.67628648     t=      363.5
 GROUPROTATION> Rotating group AMIDE by    -76.00913836291951     
 GROUPROTATION> Rotating group CH2CH31 by    -98.48742829835682     
Qu       2630 E=      -65.6952070809 steps=  266 RMS= 0.70719E-04 Markov E=    -65.67628690     t=      363.7
 GROUPROTATION> Rotating group AMIDE by     161.8145885546866     
 GROUPROTATION> Rotating group CH2CH32 by    -144.0231380628174     
Qu       2631 E=      -61.4272935942 steps=  212 RMS= 0.61899E-04 Markov E=    -65.69520708     t=      363.8
 GROUPROTATION> Rotating group NH2 by     33.94936422849518     
 GROUPROTATION> Rotating group 2CH2CH3 by     116.0563821424031     
Qu       2632 E=      -64.9982474989 steps=  261 RMS= 0.40204E-04 Markov E=    -65.69520708     t=      363.9
 GROUPROTATION> Rotating group COO by    -166.3270268793925     
 GROUPROTATION> Rotating group O2CH2CH3 by    -71.17855398747369     
Qu       2633 E=      -65.6778330853 steps=  312 RMS= 0.85193E-04 Markov E=    -64.99824750     t=      364.1
 GROUPROTATION> Rotating group COO by    -167.5628769050911     
 GROUPROTATION> Rotating group NH2 by    -47.91716060705681     
 GROUPROTATION> Rotating group CH2CH31 by    -126.6251228615671     
 GROUPROTATION> Rotating group 2CH2CH3 by    -4.571522326986832     
 GROUPROTATION> Rotating group O2CH2CH3 by     98.71829142244921     
Qu       2634 E=      -62.8140206779 steps=  268 RMS= 0.97953E-04 Markov E=    -65.67783309     t=      364.3
 GROUPROTATION> Rotating group NH2 by    -42.76968142782130     
 GROUPROTATION> Rotating group CH2CH32 by    -13.20968590319708     
Qu       2635 E=      -65.6778328756 steps=  209 RMS= 0.80687E-04 Markov E=    -65.67783309     t=      364.4
 GROUPROTATION> Rotating group COO by     23.23403325716975     
 GROUPROTATION> Rotating group NH2 by    -119.4585909133791     
 GROUPROTATION> Rotating group AMIDE by     19.68818289856669     
 GROUPROTATION> Rotating group CH2CH31 by     108.0818920657965     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.7708451645528     
Qu       2636 E=      -66.7964189062 steps=  351 RMS= 0.92470E-04 Markov E=    -65.67783288     t=      364.6
 GROUPROTATION> Rotating group COO by     49.88233712456603     
Qu       2637 E=      -66.7964188908 steps=  213 RMS= 0.56798E-04 Markov E=    -66.79641891     t=      364.7
 GROUPROTATION> Rotating group COO by     55.89559776720021     
 GROUPROTATION> Rotating group NH2 by     140.6109539471056     
 GROUPROTATION> Rotating group CH2CH31 by    -117.5054380866045     
 GROUPROTATION> Rotating group CH2CH32 by     58.65356939496684     
Qu       2638 E=      -64.9982469155 steps=  260 RMS= 0.76739E-04 Markov E=    -66.79641889     t=      364.9
 GROUPROTATION> Rotating group COO by    -128.4270311097663     
 GROUPROTATION> Rotating group CH2CH32 by    -105.8997125088728     
Qu       2639 E=      -66.2258629091 steps=  219 RMS= 0.70498E-04 Markov E=    -66.79641889     t=      365.0
 GROUPROTATION> Rotating group 2CH2CH3 by    -105.8324208692658     
Qu       2640 E=      -66.0157141007 steps=  256 RMS= 0.44906E-04 Markov E=    -66.22586291     t=      365.1
 GROUPROTATION> Rotating group COO by     136.1959412466908     
 GROUPROTATION> Rotating group CH2CH31 by    -23.08508672243672     
 GROUPROTATION> Rotating group 2CH2CH3 by    -156.1379834385957     
Qu       2641 E=      -64.2725708951 steps=  234 RMS= 0.42061E-04 Markov E=    -66.01571410     t=      365.3
 GROUPROTATION> Rotating group COO by     173.6650743430684     
 GROUPROTATION> Rotating group CH2CH32 by    -69.11333426295133     
 GROUPROTATION> Rotating group 2CH2CH3 by     147.1606012054442     
Qu       2642 E=      -67.1212040987 steps=  233 RMS= 0.28639E-04 Markov E=    -64.27257090     t=      365.4
 GROUPROTATION> Rotating group NH2 by    -160.2377582515216     
 GROUPROTATION> Rotating group AMIDE by    -28.09256350997655     
 GROUPROTATION> Rotating group 2CH2CH3 by    -53.67903576232008     
 GROUPROTATION> Rotating group O2CH2CH3 by     33.59446047552157     
Qu       2643 E=      -67.5412848064 steps=  243 RMS= 0.89535E-04 Markov E=    -67.12120410     t=      365.5
 GROUPROTATION> Rotating group COO by     137.9752830767828     
 GROUPROTATION> Rotating group CH2CH31 by    -85.89286947731570     
 GROUPROTATION> Rotating group CH2CH32 by    -47.69402591111338     
Qu       2644 E=      -67.5682014685 steps=  239 RMS= 0.26965E-04 Markov E=    -67.54128481     t=      365.7
 GROUPROTATION> Rotating group COO by     60.06181233961152     
 GROUPROTATION> Rotating group CH2CH32 by     172.7054186171906     
 GROUPROTATION> Rotating group 2CH2CH3 by    -151.6790549346769     
 GROUPROTATION> Rotating group O2CH2CH3 by     6.416995242546282     
Qu       2645 E=      -62.8242394810 steps=  279 RMS= 0.88559E-04 Markov E=    -67.56820147     t=      365.8
 GROUPROTATION> Rotating group AMIDE by    -34.29975452939464     
Qu       2646 E=      -67.5682014687 steps=  236 RMS= 0.82415E-05 Markov E=    -67.56820147     t=      366.0
 GROUPROTATION> Rotating group COO by     172.9621625877399     
 GROUPROTATION> Rotating group AMIDE by     107.3370317631228     
 GROUPROTATION> Rotating group 2CH2CH3 by    -74.75232030812325     
Qu       2647 E=      -67.5682017800 steps=  322 RMS= 0.85110E-04 Markov E=    -67.56820147     t=      366.1
 GROUPROTATION> Rotating group O2CH2CH3 by    -28.34487937563575     
Qu       2648 E=      -67.5682017809 steps=  240 RMS= 0.44462E-04 Markov E=    -67.56820178     t=      366.3
 GROUPROTATION> Rotating group COO by     165.8309484767314     
 GROUPROTATION> Rotating group AMIDE by    -99.97635030871209     
Qu       2649 E=      -65.2139286802 steps=  234 RMS= 0.23792E-04 Markov E=    -67.56820178     t=      366.4
 GROUPROTATION> Rotating group CH2CH31 by     67.35163584538756     
Qu       2650 E=      -65.1370374494 steps=  234 RMS= 0.89091E-04 Markov E=    -65.21392868     t=      366.5
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     121.3010481592082     
 GROUPROTATION> Rotating group AMIDE by     131.6538918861712     
 GROUPROTATION> Rotating group CH2CH32 by    -33.95003695243663     
 GROUPROTATION> Rotating group O2CH2CH3 by    -38.87660205651953     
Qu       2651 E=      -65.5405246683 steps=  276 RMS= 0.53978E-04 Markov E=    -65.13703745     t=      366.7
 GROUPROTATION> Rotating group COO by     90.23369645990287     
Qu       2652 E=      -65.5405244664 steps=  234 RMS= 0.74562E-04 Markov E=    -65.54052467     t=      366.8
 GROUPROTATION> Rotating group NH2 by    -164.3476257315458     
Qu       2653 E=      -66.1356026102 steps=  235 RMS= 0.55806E-04 Markov E=    -65.54052447     t=      367.0
 GROUPROTATION> Rotating group COO by    -154.8817942466703     
 GROUPROTATION> Rotating group NH2 by     47.01920854930466     
 GROUPROTATION> Rotating group CH2CH31 by    -141.7362868723313     
 GROUPROTATION> Rotating group CH2CH32 by    -3.848023434662320     
 GROUPROTATION> Rotating group O2CH2CH3 by     64.96904572991006     
Qu       2654 E=      -68.3789792668 steps=  242 RMS= 0.62705E-04 Markov E=    -66.13560261     t=      367.1
 GROUPROTATION> Rotating group NH2 by    -151.0628013859121     
 GROUPROTATION> Rotating group CH2CH31 by     127.4230281432797     
 GROUPROTATION> Rotating group O2CH2CH3 by     14.09381021225768     
Qu       2655 E=      -66.3329557416 steps=  230 RMS= 0.29907E-04 Markov E=    -68.37897927     t=      367.2
 GROUPROTATION> Rotating group NH2 by     168.6134153243495     
 GROUPROTATION> Rotating group CH2CH31 by    -96.40672546459513     
 GROUPROTATION> Rotating group CH2CH32 by     67.68151431545597     
 GROUPROTATION> Rotating group 2CH2CH3 by     82.69418390463618     
Qu       2656 E=      -65.6639975153 steps=  281 RMS= 0.79712E-04 Markov E=    -68.37897927     t=      367.4
 GROUPROTATION> Rotating group NH2 by    -24.62606197640539     
Qu       2657 E=      -65.6639973133 steps=  165 RMS= 0.94740E-04 Markov E=    -65.66399752     t=      367.5
 GROUPROTATION> Rotating group AMIDE by    -26.12436365367807     
 GROUPROTATION> Rotating group CH2CH31 by    -131.7686531692157     
Qu       2658 E=      -65.2549829436 steps=  219 RMS= 0.99068E-04 Markov E=    -65.66399731     t=      367.6
 GROUPROTATION> Rotating group COO by    -112.1045213468858     
 GROUPROTATION> Rotating group CH2CH31 by    -42.38724084717276     
Qu       2659 E=      -65.6639971216 steps=  228 RMS= 0.56731E-04 Markov E=    -65.66399731     t=      367.7
 GROUPROTATION> Rotating group COO by     6.115057850182457     
Qu       2660 E=      -65.6639970993 steps=  192 RMS= 0.58052E-04 Markov E=    -65.66399712     t=      367.8
 GROUPROTATION> Rotating group COO by    -83.48745572592317     
 GROUPROTATION> Rotating group NH2 by     116.6008481916886     
 GROUPROTATION> Rotating group AMIDE by    -8.398923141024484     
 GROUPROTATION> Rotating group 2CH2CH3 by    -12.29656164218752     
Qu       2661 E=      -65.2742608941 steps=  223 RMS= 0.50963E-04 Markov E=    -65.66399710     t=      367.9
 GROUPROTATION> Rotating group AMIDE by    -118.0388356131782     
 GROUPROTATION> Rotating group CH2CH32 by     57.44294418127035     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.5891564768684     
Qu       2662 E=      -61.6888314264 steps=  248 RMS= 0.38645E-04 Markov E=    -65.27426089     t=      368.1
 GROUPROTATION> Rotating group COO by     50.30536707650398     
 GROUPROTATION> Rotating group NH2 by     21.94159812834423     
 GROUPROTATION> Rotating group CH2CH32 by    -85.93477958064220     
Qu       2663 E=      -66.2312661658 steps=  224 RMS= 0.14391E-04 Markov E=    -65.27426089     t=      368.2
 GROUPROTATION> Rotating group NH2 by     113.5817979261632     
 GROUPROTATION> Rotating group CH2CH31 by    -118.5316335085321     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.88561106490910     
 GROUPROTATION> Rotating group O2CH2CH3 by    -106.3846468409650     
Qu       2664 E=      -62.8242394828 steps=  329 RMS= 0.54891E-04 Markov E=    -66.23126617     t=      368.4
 GROUPROTATION> Rotating group COO by     151.4243434433451     
 GROUPROTATION> Rotating group NH2 by     107.7251749431273     
 GROUPROTATION> Rotating group AMIDE by     96.89689886429797     
 GROUPROTATION> Rotating group O2CH2CH3 by     27.69477423394701     
Qu       2665 E=      -64.9372024852 steps=  282 RMS= 0.75781E-04 Markov E=    -66.23126617     t=      368.6
 GROUPROTATION> Rotating group COO by     99.53500641952171     
 GROUPROTATION> Rotating group CH2CH31 by    -126.9032835953530     
 GROUPROTATION> Rotating group CH2CH32 by    -17.61562064364853     
Qu       2666 E=      -63.6994895522 steps=  236 RMS= 0.84425E-04 Markov E=    -64.93720249     t=      368.7
 GROUPROTATION> Rotating group COO by     52.80983236526771     
 GROUPROTATION> Rotating group NH2 by    -111.9490954009068     
 GROUPROTATION> Rotating group CH2CH31 by     47.38660762392961     
 GROUPROTATION> Rotating group O2CH2CH3 by    -147.7419839038151     
Qu       2667 E=      -60.5140044522 steps=  235 RMS= 0.91428E-04 Markov E=    -63.69948955     t=      368.8
 GROUPROTATION> Rotating group NH2 by     81.98176650147923     
 GROUPROTATION> Rotating group AMIDE by    -80.44618768697772     
Qu       2668 E=      -63.8008431558 steps=  256 RMS= 0.38338E-04 Markov E=    -63.69948955     t=      369.0
 GROUPROTATION> Rotating group AMIDE by    -41.78635321801069     
 GROUPROTATION> Rotating group CH2CH32 by    -51.24731030985993     
Qu       2669 E=      -63.8008431740 steps=  231 RMS= 0.81087E-04 Markov E=    -63.80084316     t=      369.1
 GROUPROTATION> Rotating group COO by     48.87276082677965     
 GROUPROTATION> Rotating group NH2 by     138.2988584885812     
 GROUPROTATION> Rotating group CH2CH31 by    -6.883797611116442     
 GROUPROTATION> Rotating group CH2CH32 by    -139.6847098771684     
Qu       2670 E=      -60.9334604447 steps=  212 RMS= 0.43023E-04 Markov E=    -63.80084317     t=      369.2
 GROUPROTATION> Rotating group COO by     173.7408684956492     
 GROUPROTATION> Rotating group 2CH2CH3 by    -45.17274982257285     
Qu       2671 E=      -60.9334611241 steps=  235 RMS= 0.91960E-04 Markov E=    -60.93346044     t=      369.3
 GROUPROTATION> Rotating group AMIDE by    -103.4288948922867     
 GROUPROTATION> Rotating group CH2CH31 by     41.80020661767035     
Qu       2672 E=      -63.2121278710 steps=  262 RMS= 0.55615E-04 Markov E=    -60.93346112     t=      369.5
 GROUPROTATION> Rotating group NH2 by     13.75559050739405     
 GROUPROTATION> Rotating group CH2CH31 by     16.29872407643719     
Qu       2673 E=      -63.2121279304 steps=  216 RMS= 0.84033E-04 Markov E=    -63.21212787     t=      369.6
 GROUPROTATION> Rotating group COO by    -44.41534028288691     
 GROUPROTATION> Rotating group CH2CH31 by    -112.8347750499731     
 GROUPROTATION> Rotating group CH2CH32 by     15.96856252868289     
 GROUPROTATION> Rotating group O2CH2CH3 by     96.88374374697769     
Qu       2674 E=      -63.2302653902 steps=  317 RMS= 0.74289E-04 Markov E=    -63.21212793     t=      369.8
 GROUPROTATION> Rotating group NH2 by    -24.46470257224136     
 GROUPROTATION> Rotating group CH2CH31 by     162.2459915299868     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.07925489228370     
Qu       2675 E=      -61.7590588321 steps=  306 RMS= 0.68843E-04 Markov E=    -63.23026539     t=      370.0
 GROUPROTATION> Rotating group CH2CH31 by    -91.47295785159851     
 GROUPROTATION> Rotating group CH2CH32 by    -71.38647460504842     
Qu       2676 E=      -63.1968288823 steps=  243 RMS= 0.99555E-04 Markov E=    -63.23026539     t=      370.1
 GROUPROTATION> Rotating group COO by    -77.55325799089528     
 GROUPROTATION> Rotating group NH2 by     67.95198706892060     
 GROUPROTATION> Rotating group 2CH2CH3 by    -22.69720284279901     
Qu       2677 E=      -64.2687355518 steps=  208 RMS= 0.90786E-04 Markov E=    -63.19682888     t=      370.2
 GROUPROTATION> Rotating group NH2 by     178.1206647999924     
 GROUPROTATION> Rotating group CH2CH31 by    -95.95041077293028     
 GROUPROTATION> Rotating group CH2CH32 by     102.1327658598781     
 GROUPROTATION> Rotating group 2CH2CH3 by    -115.5709692425337     
Qu       2678 E=      -58.0526799814 steps=  269 RMS= 0.48894E-04 Markov E=    -64.26873555     t=      370.4
 GROUPROTATION> Rotating group CH2CH32 by    -99.06932477468597     
Qu       2679 E=      -63.1477039961 steps=  211 RMS= 0.55252E-04 Markov E=    -64.26873555     t=      370.5
 GROUPROTATION> Rotating group NH2 by     67.00726420889461     
 GROUPROTATION> Rotating group AMIDE by     50.34775889534622     
 GROUPROTATION> Rotating group 2CH2CH3 by     137.3809462568323     
 GROUPROTATION> Rotating group O2CH2CH3 by     27.31147466077439     
Qu       2680 E=      -62.6692169077 steps=  243 RMS= 0.89483E-04 Markov E=    -64.26873555     t=      370.6
 GROUPROTATION> Rotating group COO by    -136.8329111536864     
 GROUPROTATION> Rotating group NH2 by    -14.76628338552026     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.59726974090563     
 GROUPROTATION> Rotating group O2CH2CH3 by    -97.00239722581931     
Qu       2681 E=      -65.3177714833 steps=  246 RMS= 0.54720E-04 Markov E=    -64.26873555     t=      370.8
 GROUPROTATION> Rotating group COO by     44.69654457219455     
 GROUPROTATION> Rotating group 2CH2CH3 by     48.90362001797723     
Qu       2682 E=      -66.8360685988 steps=  283 RMS= 0.42263E-04 Markov E=    -65.31777148     t=      370.9
 GROUPROTATION> Rotating group CH2CH31 by     126.3413017035215     
Qu       2683 E=      -65.8042002027 steps=  224 RMS= 0.87651E-04 Markov E=    -66.83606860     t=      371.1
 GROUPROTATION> Rotating group COO by    -64.03993517975678     
 GROUPROTATION> Rotating group O2CH2CH3 by    -46.07002300906407     
Qu       2684 E=      -65.5945104849 steps=  231 RMS= 0.68842E-04 Markov E=    -65.80420020     t=      371.2
 GROUPROTATION> Rotating group NH2 by     178.4635291963454     
 GROUPROTATION> Rotating group 2CH2CH3 by    -49.53141619017180     
Qu       2685 E=      -66.7417247842 steps=  283 RMS= 0.85097E-04 Markov E=    -65.59451048     t=      371.3
 GROUPROTATION> Rotating group COO by    -70.16656160522813     
 GROUPROTATION> Rotating group AMIDE by     99.29317123277265     
 GROUPROTATION> Rotating group CH2CH31 by     112.7886012999608     
 GROUPROTATION> Rotating group 2CH2CH3 by     21.76686303801000     
Qu       2686 E=      -64.3637530350 steps=  273 RMS= 0.43149E-04 Markov E=    -66.74172478     t=      371.5
 GROUPROTATION> Rotating group 2CH2CH3 by    -169.0278162258648     
Qu       2687 E=      -65.4411444873 steps=  292 RMS= 0.39523E-04 Markov E=    -66.74172478     t=      371.7
 GROUPROTATION> Rotating group COO by    -125.7738517408295     
 GROUPROTATION> Rotating group NH2 by    -46.21673902302467     
 GROUPROTATION> Rotating group CH2CH31 by     32.24077372610449     
Qu       2688 E=      -66.7417247129 steps=  218 RMS= 0.81993E-04 Markov E=    -66.74172478     t=      371.8
 GROUPROTATION> Rotating group COO by     40.51613231989008     
 GROUPROTATION> Rotating group NH2 by    -75.02625106247449     
 GROUPROTATION> Rotating group CH2CH32 by     171.5881545600721     
 GROUPROTATION> Rotating group 2CH2CH3 by     21.89920790215267     
 GROUPROTATION> Rotating group O2CH2CH3 by    -58.60767470247566     
Qu       2689 E=      -65.2359963171 steps=  267 RMS= 0.54946E-04 Markov E=    -66.74172471     t=      371.9
 GROUPROTATION> Rotating group COO by     96.77492693030885     
 GROUPROTATION> Rotating group NH2 by     26.30486738681160     
 GROUPROTATION> Rotating group CH2CH31 by    -65.62801705091353     
 GROUPROTATION> Rotating group 2CH2CH3 by    0.3325615990686259     
Qu       2690 E=      -66.7417248861 steps=  272 RMS= 0.76189E-04 Markov E=    -66.74172471     t=      372.1
 GROUPROTATION> Rotating group COO by     130.2596584131550     
 GROUPROTATION> Rotating group NH2 by    -30.64048015926695     
 GROUPROTATION> Rotating group CH2CH32 by     96.46904866386663     
 GROUPROTATION> Rotating group 2CH2CH3 by    -37.65141602864663     
Qu       2691 E=      -64.5452264178 steps=  230 RMS= 0.88426E-04 Markov E=    -66.74172489     t=      372.2
 GROUPROTATION> Rotating group COO by     152.4213420975849     
 GROUPROTATION> Rotating group NH2 by    -71.86565041808744     
 GROUPROTATION> Rotating group AMIDE by     69.82102050961362     
 GROUPROTATION> Rotating group 2CH2CH3 by    -112.1867895911613     
Qu       2692 E=      -63.1317889914 steps=  257 RMS= 0.68936E-04 Markov E=    -66.74172489     t=      372.4
 GROUPROTATION> Rotating group COO by     166.7128296268088     
 GROUPROTATION> Rotating group NH2 by    -157.8509422616142     
 GROUPROTATION> Rotating group CH2CH32 by    -16.25755036768328     
Qu       2693 E=      -67.2887572009 steps=  228 RMS= 0.67402E-04 Markov E=    -66.74172489     t=      372.5
 GROUPROTATION> Rotating group NH2 by     151.0946592583065     
 GROUPROTATION> Rotating group 2CH2CH3 by    -40.91690552906559     
Qu       2694 E=      -66.7417251666 steps=  266 RMS= 0.75177E-04 Markov E=    -67.28875720     t=      372.6
 GROUPROTATION> Rotating group COO by     13.99429728484461     
 GROUPROTATION> Rotating group NH2 by    -80.72444242088216     
 GROUPROTATION> Rotating group CH2CH32 by    -106.1465055488204     
 GROUPROTATION> Rotating group 2CH2CH3 by     80.77200135631600     
Qu       2695 E=      -65.8365433046 steps=  287 RMS= 0.39640E-04 Markov E=    -66.74172517     t=      372.8
 GROUPROTATION> Rotating group COO by     55.51271205468557     
 GROUPROTATION> Rotating group NH2 by     53.91242726378310     
 GROUPROTATION> Rotating group AMIDE by     102.3405892319670     
 GROUPROTATION> Rotating group CH2CH32 by     66.78968826860481     
 GROUPROTATION> Rotating group 2CH2CH3 by    -146.3654852517194     
 GROUPROTATION> Rotating group O2CH2CH3 by    -91.62528475714092     
Qu       2696 E=      -47.0285892686 steps=  316 RMS= 0.89441E-04 Markov E=    -66.74172517     t=      373.0
 GROUPROTATION> Rotating group COO by     167.5798774654324     
 GROUPROTATION> Rotating group O2CH2CH3 by    -51.40996300813961     
Qu       2697 E=      -66.7417248878 steps=  263 RMS= 0.51385E-04 Markov E=    -66.74172517     t=      373.1
 GROUPROTATION> Rotating group COO by    -157.7339880589137     
 GROUPROTATION> Rotating group NH2 by     64.99697131746808     
 GROUPROTATION> Rotating group CH2CH31 by    -169.1862422499243     
 GROUPROTATION> Rotating group CH2CH32 by    -124.5372571877102     
 GROUPROTATION> Rotating group O2CH2CH3 by    -94.94361212866824     
Qu       2698 E=      -63.4540692808 steps=  274 RMS= 0.60425E-04 Markov E=    -66.74172489     t=      373.3
 GROUPROTATION> Rotating group AMIDE by     166.2783190190978     
 GROUPROTATION> Rotating group 2CH2CH3 by    -25.87424773800815     
 GROUPROTATION> Rotating group O2CH2CH3 by     122.6838466854852     
Qu       2699 E=      -63.6088824109 steps=  288 RMS= 0.62638E-04 Markov E=    -66.74172489     t=      373.5
 GROUPROTATION> Rotating group CH2CH31 by     168.7013671116432     
 GROUPROTATION> Rotating group CH2CH32 by     53.15108452719057     
Qu       2700 E=      -64.6215804860 steps=  236 RMS= 0.24523E-04 Markov E=    -66.74172489     t=      373.6
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 COO by    -112.9961243316805     
 GROUPROTATION> Rotating group NH2 by     132.6092041386188     
 GROUPROTATION> Rotating group AMIDE by     121.0337068371462     
Qu       2701 E=      -63.8848405136 steps=  246 RMS= 0.39026E-04 Markov E=    -66.74172489     t=      373.8
 GROUPROTATION> Rotating group COO by     69.36541635777245     
 GROUPROTATION> Rotating group AMIDE by     29.51463505896244     
 GROUPROTATION> Rotating group CH2CH31 by     69.69815249484849     
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.62110700507068     
Qu       2702 E=      -64.3637530332 steps=  295 RMS= 0.82375E-04 Markov E=    -66.74172489     t=      373.9
 GROUPROTATION> Rotating group COO by    -157.8041789563349     
 GROUPROTATION> Rotating group NH2 by     83.29296673240418     
 GROUPROTATION> Rotating group AMIDE by    -160.9067162319081     
 GROUPROTATION> Rotating group CH2CH32 by     136.7385795410545     
 GROUPROTATION> Rotating group 2CH2CH3 by    -50.53558264000669     
 GROUPROTATION> Rotating group O2CH2CH3 by    -8.990729138296523     
Qu       2703 E=      -61.7881312759 steps=  265 RMS= 0.51064E-04 Markov E=    -66.74172489     t=      374.1
 GROUPROTATION> Rotating group COO by    -9.699021508800891     
Qu       2704 E=      -66.7417246120 steps=  158 RMS= 0.91665E-04 Markov E=    -66.74172489     t=      374.2
 GROUPROTATION> Rotating group COO by     126.9157495031911     
 GROUPROTATION> Rotating group NH2 by     21.43407679860373     
 GROUPROTATION> Rotating group CH2CH32 by    -20.52588569685946     
 GROUPROTATION> Rotating group 2CH2CH3 by    -116.5786588187188     
 GROUPROTATION> Rotating group O2CH2CH3 by     147.9302723007248     
Qu       2705 E=      -66.7417251662 steps=  467 RMS= 0.83625E-04 Markov E=    -66.74172461     t=      374.5
 GROUPROTATION> Rotating group COO by     167.7632577893271     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.1598077274148     
Qu       2706 E=      -62.6524433674 steps=  219 RMS= 0.78492E-04 Markov E=    -66.74172517     t=      374.6
 GROUPROTATION> Rotating group NH2 by    -60.31074258571191     
 GROUPROTATION> Rotating group CH2CH32 by    -98.16728177060943     
Qu       2707 E=      -68.3789792089 steps=  227 RMS= 0.52139E-04 Markov E=    -66.74172517     t=      374.7
 GROUPROTATION> Rotating group NH2 by     113.0041747399823     
Qu       2708 E=      -67.7948994113 steps=  220 RMS= 0.43649E-04 Markov E=    -68.37897921     t=      374.8
 GROUPROTATION> Rotating group NH2 by    -97.51444976810706     
 GROUPROTATION> Rotating group CH2CH31 by     122.3328627507033     
 GROUPROTATION> Rotating group CH2CH32 by    -173.0932582439957     
 GROUPROTATION> Rotating group 2CH2CH3 by     164.0445447575190     
Qu       2709 E=      -61.9393181439 steps=  305 RMS= 0.98459E-04 Markov E=    -68.37897921     t=      375.0
 GROUPROTATION> Rotating group NH2 by    -163.5590804940795     
 GROUPROTATION> Rotating group CH2CH31 by     33.34514212045691     
 GROUPROTATION> Rotating group CH2CH32 by     145.0276898915839     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.39906435423481     
Qu       2710 E=      -66.0781743480 steps=  254 RMS= 0.98071E-04 Markov E=    -68.37897921     t=      375.2
 GROUPROTATION> Rotating group NH2 by     17.09264400725111     
 GROUPROTATION> Rotating group 2CH2CH3 by     98.04031853107770     
Qu       2711 E=      -65.8365433042 steps=  261 RMS= 0.65375E-04 Markov E=    -68.37897921     t=      375.3
 GROUPROTATION> Rotating group COO by     157.3045529941217     
 GROUPROTATION> Rotating group AMIDE by     80.95803243343889     
 GROUPROTATION> Rotating group 2CH2CH3 by    -89.93160751796043     
Qu       2712 E=      -68.3789789377 steps=  344 RMS= 0.92418E-04 Markov E=    -68.37897921     t=      375.5
 GROUPROTATION> Rotating group COO by     8.142782334574266     
 GROUPROTATION> Rotating group CH2CH32 by     136.6369174458769     
 GROUPROTATION> Rotating group 2CH2CH3 by    -79.58785946381133     
Qu       2713 E=      -67.2887568274 steps=  302 RMS= 0.68792E-04 Markov E=    -68.37897894     t=      375.7
 GROUPROTATION> Rotating group COO by     56.59567173450755     
 GROUPROTATION> Rotating group NH2 by    -160.4774312652268     
 GROUPROTATION> Rotating group AMIDE by    -7.608023816916220     
 GROUPROTATION> Rotating group CH2CH31 by    -134.2294550762543     
 GROUPROTATION> Rotating group CH2CH32 by     55.00019711658813     
 GROUPROTATION> Rotating group 2CH2CH3 by    -146.3324428511947     
Qu       2714 E=      -60.9882307624 steps=  265 RMS= 0.95367E-04 Markov E=    -67.28875683     t=      375.8
 GROUPROTATION> Rotating group COO by     160.7771611330837     
 GROUPROTATION> Rotating group O2CH2CH3 by     109.3160023811112     
Qu       2715 E=      -65.8042006593 steps=  254 RMS= 0.55045E-04 Markov E=    -67.28875683     t=      376.0
 GROUPROTATION> Rotating group NH2 by    -95.11765375430528     
 GROUPROTATION> Rotating group CH2CH31 by    -125.4705324634860     
Qu       2716 E=      -65.6751633980 steps=  209 RMS= 0.67119E-04 Markov E=    -65.80420066     t=      376.1
 GROUPROTATION> Rotating group NH2 by     64.35602892359283     
Qu       2717 E=      -65.4411445885 steps=  219 RMS= 0.90199E-04 Markov E=    -65.80420066     t=      376.2
 GROUPROTATION> Rotating group NH2 by     125.4375454645176     
 GROUPROTATION> Rotating group CH2CH31 by    -87.83924158936232     
Qu       2718 E=      -65.6751635610 steps=  223 RMS= 0.18945E-04 Markov E=    -65.44114459     t=      376.3
 GROUPROTATION> Rotating group COO by    -42.01201803315100     
 GROUPROTATION> Rotating group AMIDE by     46.68204715997587     
 GROUPROTATION> Rotating group CH2CH32 by     134.1274414360576     
Qu       2719 E=      -66.2312667485 steps=  238 RMS= 0.57433E-04 Markov E=    -65.67516356     t=      376.5
 GROUPROTATION> Rotating group COO by    -65.15562016242738     
 GROUPROTATION> Rotating group NH2 by     103.9095476257278     
 GROUPROTATION> Rotating group AMIDE by     165.4331257097290     
 GROUPROTATION> Rotating group 2CH2CH3 by     137.0732878053172     
Qu       2720 E=      -60.0198778680 steps=  271 RMS= 0.71322E-04 Markov E=    -66.23126675     t=      376.6
 GROUPROTATION> Rotating group COO by    -145.2512725244228     
 GROUPROTATION> Rotating group CH2CH31 by    -60.81736361703775     
Qu       2721 E=      -64.9982469162 steps=  241 RMS= 0.65419E-04 Markov E=    -66.23126675     t=      376.7
 GROUPROTATION> Rotating group COO by    -60.52399386384675     
 GROUPROTATION> Rotating group NH2 by    -5.014337394791379     
 GROUPROTATION> Rotating group CH2CH31 by    -56.15270842164318     
Qu       2722 E=      -66.2312667611 steps=  255 RMS= 0.73100E-04 Markov E=    -66.23126675     t=      376.9
 GROUPROTATION> Rotating group COO by    -139.7879100874752     
 GROUPROTATION> Rotating group NH2 by     177.2009264074908     
 GROUPROTATION> Rotating group AMIDE by    -30.37380191457052     
 GROUPROTATION> Rotating group CH2CH31 by     67.41716661769063     
 GROUPROTATION> Rotating group 2CH2CH3 by    -105.0614159028199     
 GROUPROTATION> Rotating group O2CH2CH3 by    -14.63073168171000     
Qu       2723 E=      -64.9409658085 steps=  252 RMS= 0.60917E-04 Markov E=    -66.23126676     t=      377.0
 GROUPROTATION> Rotating group NH2 by     161.5816919695046     
 GROUPROTATION> Rotating group AMIDE by    -68.24076458149641     
 GROUPROTATION> Rotating group CH2CH31 by     146.4404138454886     
 GROUPROTATION> Rotating group 2CH2CH3 by     179.5456051577438     
Qu       2724 E=      -65.2359963160 steps=  290 RMS= 0.85888E-04 Markov E=    -66.23126676     t=      377.2
 GROUPROTATION> Rotating group COO by     146.4256557265805     
 GROUPROTATION> Rotating group AMIDE by     77.06482862224880     
 GROUPROTATION> Rotating group 2CH2CH3 by    -52.86570133651731     
Qu       2725 E=      -65.2359959450 steps=  281 RMS= 0.99297E-04 Markov E=    -65.23599632     t=      377.4
 GROUPROTATION> Rotating group COO by     90.22161658652657     
 GROUPROTATION> Rotating group AMIDE by    -125.6787096480190     
 GROUPROTATION> Rotating group CH2CH31 by     174.0421913932711     
 GROUPROTATION> Rotating group CH2CH32 by    -100.1075241943925     
Qu       2726 E=      -62.8181176900 steps=  233 RMS= 0.89190E-04 Markov E=    -65.23599595     t=      377.5
 GROUPROTATION> Rotating group NH2 by     29.26065577759934     
 GROUPROTATION> Rotating group O2CH2CH3 by    -1.113259274624887     
Qu       2727 E=      -65.2359955325 steps=  204 RMS= 0.90304E-04 Markov E=    -65.23599595     t=      377.6
 GROUPROTATION> Rotating group COO by     175.9142674215058     
 GROUPROTATION> Rotating group NH2 by     178.1903036793958     
 GROUPROTATION> Rotating group AMIDE by     121.9500432031603     
 GROUPROTATION> Rotating group CH2CH31 by    -105.3422543407365     
 GROUPROTATION> Rotating group CH2CH32 by    -23.85068454162488     
 GROUPROTATION> Rotating group O2CH2CH3 by     158.0448499433568     
Qu       2728 E=      -59.6165812337 steps=  270 RMS= 0.93004E-04 Markov E=    -65.23599553     t=      377.8
 GROUPROTATION> Rotating group NH2 by     164.9981813896327     
 GROUPROTATION> Rotating group CH2CH32 by    -38.17053241207151     
 GROUPROTATION> Rotating group O2CH2CH3 by    -178.5020784863742     
Qu       2729 E=      -61.8569445247 steps=  232 RMS= 0.55157E-04 Markov E=    -65.23599553     t=      377.9
 GROUPROTATION> Rotating group COO by     20.27922257526662     
 GROUPROTATION> Rotating group O2CH2CH3 by     174.7234464212960     
Qu       2730 E=      -62.2240034789 steps=  198 RMS= 0.95504E-04 Markov E=    -65.23599553     t=      378.0
 GROUPROTATION> Rotating group AMIDE by    -171.2825588715829     
 GROUPROTATION> Rotating group CH2CH31 by     177.1799994797539     
 GROUPROTATION> Rotating group CH2CH32 by     36.36661684727149     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.19817688312669     
Qu       2731 E=      -65.2139286291 steps=  277 RMS= 0.46799E-04 Markov E=    -65.23599553     t=      378.1
 GROUPROTATION> Rotating group NH2 by     175.7580581412798     
 GROUPROTATION> Rotating group AMIDE by    -113.3113219598837     
 GROUPROTATION> Rotating group CH2CH31 by     90.71901301377524     
Qu       2732 E=      -67.1212038620 steps=  233 RMS= 0.76506E-04 Markov E=    -65.21392863     t=      378.3
 GROUPROTATION> Rotating group NH2 by     5.352527247592196     
 GROUPROTATION> Rotating group O2CH2CH3 by    -130.1007718634967     
Qu       2733 E=      -60.7850441814 steps=  303 RMS= 0.79561E-04 Markov E=    -67.12120386     t=      378.5
 GROUPROTATION> Rotating group COO by    -36.20910445801596     
 GROUPROTATION> Rotating group NH2 by     29.15161455081424     
 GROUPROTATION> Rotating group AMIDE by     48.57915156151764     
Qu       2734 E=      -67.1212038526 steps=  222 RMS= 0.44122E-04 Markov E=    -67.12120386     t=      378.6
 GROUPROTATION> Rotating group COO by     59.77529112738035     
 GROUPROTATION> Rotating group NH2 by     175.6145789898614     
 GROUPROTATION> Rotating group AMIDE by    -143.5254963051607     
 GROUPROTATION> Rotating group CH2CH32 by    -30.53707178082462     
Qu       2735 E=      -64.0081647503 steps=  240 RMS= 0.13636E-04 Markov E=    -67.12120385     t=      378.7
 GROUPROTATION> Rotating group COO by     151.2504663340073     
Qu       2736 E=      -67.1212039872 steps=  203 RMS= 0.44838E-04 Markov E=    -67.12120385     t=      378.8
 GROUPROTATION> Rotating group COO by     93.35653287055433     
 GROUPROTATION> Rotating group NH2 by    -5.028719374474455     
 GROUPROTATION> Rotating group 2CH2CH3 by     122.2118054493776     
 GROUPROTATION> Rotating group O2CH2CH3 by     16.51235520181682     
Qu       2737 E=      -66.2258630989 steps=  288 RMS= 0.84849E-04 Markov E=    -67.12120399     t=      379.0
 GROUPROTATION> Rotating group COO by    -16.31805946767521     
 GROUPROTATION> Rotating group NH2 by    -122.4676072854461     
 GROUPROTATION> Rotating group CH2CH31 by     84.56991562807899     
 GROUPROTATION> Rotating group O2CH2CH3 by     168.2005535171726     
Qu       2738 E=      -65.1102145965 steps=  246 RMS= 0.26122E-04 Markov E=    -66.22586310     t=      379.1
 GROUPROTATION> Rotating group NH2 by     153.8465085353737     
 GROUPROTATION> Rotating group CH2CH32 by    -139.9536659548427     
 GROUPROTATION> Rotating group 2CH2CH3 by    -154.6981353248790     
 GROUPROTATION> Rotating group O2CH2CH3 by     67.67077764177346     
Qu       2739 E=      -66.4570583379 steps=  275 RMS= 0.92419E-04 Markov E=    -66.22586310     t=      379.3
 GROUPROTATION> Rotating group COO by     19.32167080412932     
 GROUPROTATION> Rotating group CH2CH31 by    -105.4169639225355     
 GROUPROTATION> Rotating group CH2CH32 by     117.5664975773162     
Qu       2740 E=      -63.9372663059 steps=  247 RMS= 0.88823E-04 Markov E=    -66.45705834     t=      379.4
 GROUPROTATION> Rotating group COO by     160.9854522279572     
 GROUPROTATION> Rotating group CH2CH31 by     156.6431990512064     
Qu       2741 E=      -67.1538358043 steps=  241 RMS= 0.29311E-04 Markov E=    -66.45705834     t=      379.5
 GROUPROTATION> Rotating group COO by     4.298247504705710     
 GROUPROTATION> Rotating group AMIDE by     70.24758566267924     
 GROUPROTATION> Rotating group CH2CH31 by    -76.81357929303620     
 GROUPROTATION> Rotating group CH2CH32 by    -16.11538642950457     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.90752370338552     
Qu       2742 E=      -66.4570579547 steps=  299 RMS= 0.93810E-04 Markov E=    -67.15383580     t=      379.7
 GROUPROTATION> Rotating group NH2 by    -144.3570738362024     
 GROUPROTATION> Rotating group AMIDE by    -10.06102920249095     
 GROUPROTATION> Rotating group CH2CH31 by     176.4786310914624     
 GROUPROTATION> Rotating group CH2CH32 by    -96.97753318188974     
 GROUPROTATION> Rotating group O2CH2CH3 by     170.4211365803615     
Qu       2743 E=      -64.1623804205 steps=  230 RMS= 0.55520E-04 Markov E=    -66.45705795     t=      379.8
 GROUPROTATION> Rotating group COO by    -39.55108423305217     
 GROUPROTATION> Rotating group AMIDE by     116.5090283209556     
 GROUPROTATION> Rotating group CH2CH31 by     68.56294828240776     
 GROUPROTATION> Rotating group O2CH2CH3 by     68.15222235144772     
Qu       2744 E=      -62.5213314816 steps=  253 RMS= 0.54684E-04 Markov E=    -66.45705795     t=      380.0
 GROUPROTATION> Rotating group COO by     15.61624195119243     
 GROUPROTATION> Rotating group NH2 by     140.6995121559188     
 GROUPROTATION> Rotating group 2CH2CH3 by    -112.2547921727394     
 GROUPROTATION> Rotating group O2CH2CH3 by    -168.5260447307664     
Qu       2745 E=      -59.9813134398 steps=  303 RMS= 0.95989E-04 Markov E=    -66.45705795     t=      380.2
 GROUPROTATION> Rotating group COO by     178.2848526161125     
Qu       2746 E=      -66.4570581603 steps=  161 RMS= 0.92126E-04 Markov E=    -66.45705795     t=      380.2
 GROUPROTATION> Rotating group COO by     156.7144622945156     
 GROUPROTATION> Rotating group NH2 by     2.173713824868102     
 GROUPROTATION> Rotating group 2CH2CH3 by    -130.0560261761956     
 GROUPROTATION> Rotating group O2CH2CH3 by     145.9870746653837     
Qu       2747 E=      -63.7938602460 steps=  388 RMS= 0.69575E-04 Markov E=    -66.45705816     t=      380.5
 GROUPROTATION> Rotating group NH2 by    -35.27503474587857     
 GROUPROTATION> Rotating group CH2CH32 by    -162.0633067622203     
Qu       2748 E=      -65.6762868989 steps=  215 RMS= 0.67827E-04 Markov E=    -66.45705816     t=      380.6
 GROUPROTATION> Rotating group COO by    -45.18932002850394     
 GROUPROTATION> Rotating group NH2 by     49.49262537154048     
Qu       2749 E=      -66.4570583389 steps=  215 RMS= 0.31166E-04 Markov E=    -66.45705816     t=      380.7
 GROUPROTATION> Rotating group COO by     177.6424157171830     
 GROUPROTATION> Rotating group NH2 by    -24.65092212346162     
 GROUPROTATION> Rotating group AMIDE by     103.2261112036144     
 GROUPROTATION> Rotating group CH2CH32 by    -120.1760088336835     
Qu       2750 E=      -65.6762861039 steps=  246 RMS= 0.94547E-04 Markov E=    -66.45705834     t=      380.9
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     147.3296110371863     
 GROUPROTATION> Rotating group NH2 by    -176.2743778512765     
Qu       2751 E=      -67.1212033989 steps=  215 RMS= 0.90147E-04 Markov E=    -66.45705834     t=      381.0
 GROUPROTATION> Rotating group COO by    -23.49622664463759     
 GROUPROTATION> Rotating group NH2 by     16.74275656977388     
 GROUPROTATION> Rotating group AMIDE by    -146.4593641164212     
 GROUPROTATION> Rotating group CH2CH31 by     119.1065977094391     
 GROUPROTATION> Rotating group O2CH2CH3 by    -151.5792075048761     
Qu       2752 E=      -62.4408705533 steps=  246 RMS= 0.63838E-04 Markov E=    -67.12120340     t=      381.1
 GROUPROTATION> Rotating group COO by     154.9960272914551     
 GROUPROTATION> Rotating group CH2CH31 by    -94.53035403141733     
Qu       2753 E=      -67.0188036990 steps=  228 RMS= 0.60301E-04 Markov E=    -67.12120340     t=      381.2
 GROUPROTATION> Rotating group COO by     54.09650947703028     
 GROUPROTATION> Rotating group CH2CH32 by     119.6726591875528     
 GROUPROTATION> Rotating group O2CH2CH3 by     135.3686190323773     
Qu       2754 E=      -63.8456975034 steps=  331 RMS= 0.70617E-04 Markov E=    -67.01880370     t=      381.4
 GROUPROTATION> Rotating group NH2 by    -130.8917433101570     
 GROUPROTATION> Rotating group AMIDE by     14.29143328503447     
Qu       2755 E=      -67.5682013677 steps=  242 RMS= 0.94955E-04 Markov E=    -67.01880370     t=      381.6
 GROUPROTATION> Rotating group NH2 by     25.04701786161888     
 GROUPROTATION> Rotating group CH2CH32 by    -156.5410298538864     
 GROUPROTATION> Rotating group 2CH2CH3 by     120.9131609723711     
 GROUPROTATION> Rotating group O2CH2CH3 by    -84.21285720343947     
Qu       2756 E=      -66.9138847707 steps=  319 RMS= 0.66204E-04 Markov E=    -67.56820137     t=      381.8
 GROUPROTATION> Rotating group NH2 by    -93.08301648454199     
Qu       2757 E=      -65.6778334947 steps=  217 RMS= 0.53895E-04 Markov E=    -66.91388477     t=      381.9
 GROUPROTATION> Rotating group AMIDE by     85.45153941508750     
 GROUPROTATION> Rotating group CH2CH32 by    -74.55085803378724     
Qu       2758 E=      -63.9372663063 steps=  252 RMS= 0.64547E-04 Markov E=    -65.67783349     t=      382.0
 GROUPROTATION> Rotating group NH2 by     177.2639158813593     
Qu       2759 E=      -64.6215804495 steps=  214 RMS= 0.77487E-04 Markov E=    -63.93726631     t=      382.1
 GROUPROTATION> Rotating group NH2 by    -134.4460184682821     
 GROUPROTATION> Rotating group CH2CH31 by    -132.8016162376505     
 GROUPROTATION> Rotating group CH2CH32 by    -107.3969128744122     
Qu       2760 E=      -68.3789792747 steps=  232 RMS= 0.66326E-04 Markov E=    -64.62158045     t=      382.3
 GROUPROTATION> Rotating group COO by     80.56638002571528     
 GROUPROTATION> Rotating group CH2CH32 by    -23.32719519773298     
Qu       2761 E=      -68.3789792753 steps=  221 RMS= 0.26765E-04 Markov E=    -68.37897927     t=      382.4
 GROUPROTATION> Rotating group NH2 by    -19.20171045507370     
 GROUPROTATION> Rotating group CH2CH31 by    -82.47333540065875     
 GROUPROTATION> Rotating group CH2CH32 by     125.1435364802653     
Qu       2762 E=      -66.4590481313 steps=  238 RMS= 0.78606E-04 Markov E=    -68.37897928     t=      382.5
 GROUPROTATION> Rotating group NH2 by    -113.4631157658711     
 GROUPROTATION> Rotating group CH2CH31 by    -79.68068686070242     
 GROUPROTATION> Rotating group 2CH2CH3 by     119.7319919714242     
Qu       2763 E=      -65.2742616116 steps=  244 RMS= 0.79688E-04 Markov E=    -68.37897928     t=      382.7
 GROUPROTATION> Rotating group COO by    -107.8799186234269     
 GROUPROTATION> Rotating group NH2 by    -152.5940845776380     
 GROUPROTATION> Rotating group 2CH2CH3 by     131.4792390965385     
Qu       2764 E=      -64.6814482766 steps=  274 RMS= 0.72259E-04 Markov E=    -68.37897928     t=      382.8
 GROUPROTATION> Rotating group COO by     107.1163965075373     
Qu       2765 E=      -64.6814488372 steps=  210 RMS= 0.72415E-04 Markov E=    -64.68144828     t=      382.9
 GROUPROTATION> Rotating group NH2 by    -51.89644847384871     
 GROUPROTATION> Rotating group CH2CH32 by     170.9528873695779     
Qu       2766 E=      -64.7567028386 steps=  254 RMS= 0.85701E-04 Markov E=    -64.68144884     t=      383.1
 GROUPROTATION> Rotating group COO by     59.60018902792535     
 GROUPROTATION> Rotating group AMIDE by    -58.56237157065052     
 GROUPROTATION> Rotating group CH2CH32 by    -73.84423480675500     
 GROUPROTATION> Rotating group 2CH2CH3 by    -12.18498662703460     
Qu       2767 E=      -64.6814488854 steps=  236 RMS= 0.38952E-04 Markov E=    -64.75670284     t=      383.2
 GROUPROTATION> Rotating group NH2 by    -96.92700293881269     
 GROUPROTATION> Rotating group AMIDE by    -58.76920620095720     
 GROUPROTATION> Rotating group 2CH2CH3 by    -74.03380646925271     
Qu       2768 E=      -67.7948993933 steps=  279 RMS= 0.88652E-04 Markov E=    -64.68144889     t=      383.4
 GROUPROTATION> Rotating group COO by    -179.5172819675862     
 GROUPROTATION> Rotating group NH2 by     145.0817806318509     
 GROUPROTATION> Rotating group AMIDE by     27.72721772077820     
 GROUPROTATION> Rotating group CH2CH31 by    -61.41674535046498     
 GROUPROTATION> Rotating group CH2CH32 by    -142.6107675349271     
Qu       2769 E=      -63.8951904329 steps=  220 RMS= 0.30864E-04 Markov E=    -67.79489939     t=      383.5
 GROUPROTATION> Rotating group COO by    -160.1166419015471     
 GROUPROTATION> Rotating group NH2 by    -18.97049153505256     
 GROUPROTATION> Rotating group AMIDE by     147.6082842239128     
 GROUPROTATION> Rotating group O2CH2CH3 by     79.89052833386269     
Qu       2770 E=      -63.6845023287 steps=  240 RMS= 0.94383E-04 Markov E=    -67.79489939     t=      383.6
 GROUPROTATION> Rotating group COO by     121.3713947292442     
 GROUPROTATION> Rotating group CH2CH31 by     147.4701423445402     
 GROUPROTATION> Rotating group CH2CH32 by     170.5960864506714     
 GROUPROTATION> Rotating group O2CH2CH3 by    -78.14808434989543     
Qu       2771 E=      -64.5367869260 steps=  291 RMS= 0.51482E-04 Markov E=    -67.79489939     t=      383.8
 GROUPROTATION> Rotating group NH2 by     157.3925547311897     
 GROUPROTATION> Rotating group AMIDE by    -44.93981072457444     
Qu       2772 E=      -67.1538362138 steps=  233 RMS= 0.62918E-04 Markov E=    -67.79489939     t=      383.9
 GROUPROTATION> Rotating group COO by    -163.4216283716399     
 GROUPROTATION> Rotating group NH2 by    -79.78527243652482     
 GROUPROTATION> Rotating group CH2CH31 by    -3.365479654290848     
 GROUPROTATION> Rotating group 2CH2CH3 by     172.3562752079349     
 GROUPROTATION> Rotating group O2CH2CH3 by    -50.45463651395938     
Qu       2773 E=      -64.0464198904 steps=  318 RMS= 0.54585E-04 Markov E=    -67.15383621     t=      384.1
 GROUPROTATION> Rotating group NH2 by     79.31984329830404     
 GROUPROTATION> Rotating group AMIDE by     69.61903804010619     
 GROUPROTATION> Rotating group 2CH2CH3 by     98.44183823164587     
Qu       2774 E=      -65.8365433040 steps=  282 RMS= 0.71384E-04 Markov E=    -67.15383621     t=      384.2
 GROUPROTATION> Rotating group COO by     165.1218214912198     
 GROUPROTATION> Rotating group AMIDE by     42.81512770235584     
Qu       2775 E=      -67.1538357897 steps=  239 RMS= 0.88378E-04 Markov E=    -67.15383621     t=      384.4
 GROUPROTATION> Rotating group COO by     48.59644040984025     
 GROUPROTATION> Rotating group NH2 by    -151.1573559749693     
 GROUPROTATION> Rotating group AMIDE by    -140.0899898950878     
 GROUPROTATION> Rotating group O2CH2CH3 by    -31.44140498956683     
Qu       2776 E=      -66.1531487408 steps=  255 RMS= 0.50932E-04 Markov E=    -67.15383579     t=      384.5
 GROUPROTATION> Rotating group COO by     26.88798064145820     
 GROUPROTATION> Rotating group NH2 by     102.3063136668149     
 GROUPROTATION> Rotating group AMIDE by    -25.51237089822388     
Qu       2777 E=      -68.3789788499 steps=  214 RMS= 0.67865E-04 Markov E=    -67.15383579     t=      384.6
 GROUPROTATION> Rotating group COO by    -63.80710817125760     
 GROUPROTATION> Rotating group CH2CH32 by     32.05494351178103     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.07715313502766     
Qu       2778 E=      -68.3789789407 steps=  230 RMS= 0.38034E-04 Markov E=    -68.37897885     t=      384.8
 GROUPROTATION> Rotating group COO by     58.55905388630272     
 GROUPROTATION> Rotating group NH2 by     161.1380798813252     
 GROUPROTATION> Rotating group AMIDE by     142.7905785970800     
 GROUPROTATION> Rotating group CH2CH31 by     55.52268333516672     
 GROUPROTATION> Rotating group O2CH2CH3 by    -149.9812294289490     
Qu       2779 E=      -61.8420051556 steps=  295 RMS= 0.67757E-04 Markov E=    -68.37897894     t=      384.9
 GROUPROTATION> Rotating group NH2 by     156.7372101698271     
 GROUPROTATION> Rotating group CH2CH31 by     62.27078464419133     
Qu       2780 E=      -67.0188034707 steps=  249 RMS= 0.98192E-04 Markov E=    -68.37897894     t=      385.1
 GROUPROTATION> Rotating group NH2 by    -73.63319422028911     
 GROUPROTATION> Rotating group AMIDE by    -14.52792707361396     
 GROUPROTATION> Rotating group CH2CH31 by    -97.03117380611160     
Qu       2781 E=      -67.5412845531 steps=  242 RMS= 0.86142E-04 Markov E=    -68.37897894     t=      385.2
 GROUPROTATION> Rotating group COO by     152.4848610412223     
 GROUPROTATION> Rotating group NH2 by     40.44673211956628     
 GROUPROTATION> Rotating group AMIDE by    -138.5599656810307     
 GROUPROTATION> Rotating group CH2CH32 by    -161.5472946148639     
Qu       2782 E=      -62.3298806630 steps=  260 RMS= 0.42768E-04 Markov E=    -68.37897894     t=      385.4
 GROUPROTATION> Rotating group NH2 by    -119.6095663295230     
 GROUPROTATION> Rotating group CH2CH31 by    -169.4702375051017     
 GROUPROTATION> Rotating group CH2CH32 by     99.40404696554747     
 GROUPROTATION> Rotating group 2CH2CH3 by     143.8069329914984     
Qu       2783 E=      -63.1801129409 steps=  260 RMS= 0.30727E-04 Markov E=    -68.37897894     t=      385.5
 GROUPROTATION> Rotating group COO by    -92.32453362060615     
 GROUPROTATION> Rotating group AMIDE by    -70.64955736208226     
 GROUPROTATION> Rotating group CH2CH32 by     121.8774382998952     
 GROUPROTATION> Rotating group 2CH2CH3 by     44.35967725821031     
Qu       2784 E=      -67.2887571994 steps=  306 RMS= 0.88040E-04 Markov E=    -68.37897894     t=      385.7
 GROUPROTATION> Rotating group NH2 by     122.3071887136881     
 GROUPROTATION> Rotating group CH2CH31 by    -162.1691856944400     
Qu       2785 E=      -64.5339346877 steps=  232 RMS= 0.98610E-04 Markov E=    -67.28875720     t=      385.8
 GROUPROTATION> Rotating group COO by    -136.5286438539883     
 GROUPROTATION> Rotating group AMIDE by     117.7798071578396     
Qu       2786 E=      -64.9976991536 steps=  242 RMS= 0.49438E-04 Markov E=    -67.28875720     t=      385.9
 GROUPROTATION> Rotating group NH2 by    -133.9515728702390     
 GROUPROTATION> Rotating group CH2CH32 by    -156.0716971026463     
Qu       2787 E=      -67.1538362144 steps=  219 RMS= 0.45065E-04 Markov E=    -67.28875720     t=      386.1
 GROUPROTATION> Rotating group COO by     89.68209720906287     
 GROUPROTATION> Rotating group CH2CH32 by    -51.08287230540766     
Qu       2788 E=      -67.1538362144 steps=  249 RMS= 0.45959E-04 Markov E=    -67.15383621     t=      386.2
 GROUPROTATION> Rotating group CH2CH31 by     175.1397508799964     
Qu       2789 E=      -66.3329557407 steps=  236 RMS= 0.64267E-04 Markov E=    -67.15383621     t=      386.3
 GROUPROTATION> Rotating group NH2 by    -7.118056595172377     
 GROUPROTATION> Rotating group CH2CH31 by     151.8001146700056     
 GROUPROTATION> Rotating group 2CH2CH3 by     167.6782708107770     
Qu       2790 E=      -63.0302485448 steps=  263 RMS= 0.96779E-04 Markov E=    -66.33295574     t=      386.5
 GROUPROTATION> Rotating group CH2CH31 by    -154.8123953458419     
 GROUPROTATION> Rotating group 2CH2CH3 by     130.4183583067393     
Qu       2791 E=      -64.6814488863 steps=  267 RMS= 0.58131E-04 Markov E=    -66.33295574     t=      386.6
 GROUPROTATION> Rotating group COO by     79.19782264692942     
 GROUPROTATION> Rotating group NH2 by    -49.22228197006330     
 GROUPROTATION> Rotating group CH2CH32 by    -134.5785482804945     
Qu       2792 E=      -65.6778335395 steps=  232 RMS= 0.49152E-04 Markov E=    -66.33295574     t=      386.8
 GROUPROTATION> Rotating group COO by     32.49095471119001     
 GROUPROTATION> Rotating group CH2CH31 by    -74.43074781592517     
 GROUPROTATION> Rotating group O2CH2CH3 by    -17.55312367947399     
Qu       2793 E=      -67.1538362146 steps=  241 RMS= 0.29300E-04 Markov E=    -66.33295574     t=      386.9
 GROUPROTATION> Rotating group NH2 by    -135.8795001053206     
 GROUPROTATION> Rotating group AMIDE by     115.5185499000386     
Qu       2794 E=      -66.1531490577 steps=  251 RMS= 0.76194E-04 Markov E=    -67.15383621     t=      387.0
 GROUPROTATION> Rotating group AMIDE by    -11.58296123847174     
 GROUPROTATION> Rotating group CH2CH31 by     33.78526993818428     
Qu       2795 E=      -67.1538362128 steps=  227 RMS= 0.74092E-04 Markov E=    -67.15383621     t=      387.2
 GROUPROTATION> Rotating group COO by    -128.6359491459031     
 GROUPROTATION> Rotating group CH2CH31 by     172.6796297318803     
 GROUPROTATION> Rotating group O2CH2CH3 by     147.3874191865739     
Qu       2796 E=      -64.0695957967 steps=  245 RMS= 0.35901E-04 Markov E=    -67.15383621     t=      387.3
 GROUPROTATION> Rotating group COO by     21.20076472032882     
 GROUPROTATION> Rotating group NH2 by    -33.77976863751967     
 GROUPROTATION> Rotating group CH2CH32 by     50.39547253083267     
Qu       2797 E=      -67.1538362144 steps=  236 RMS= 0.37902E-04 Markov E=    -67.15383621     t=      387.4
 GROUPROTATION> Rotating group COO by     65.30593396338401     
 GROUPROTATION> Rotating group NH2 by    -127.9628127297003     
 GROUPROTATION> Rotating group CH2CH31 by     162.0518808562892     
 GROUPROTATION> Rotating group O2CH2CH3 by     32.22656240012672     
Qu       2798 E=      -67.0188036990 steps=  240 RMS= 0.52195E-04 Markov E=    -67.15383621     t=      387.6
 GROUPROTATION> Rotating group NH2 by     22.44970923548976     
 GROUPROTATION> Rotating group AMIDE by    -178.5092949570767     
 GROUPROTATION> Rotating group 2CH2CH3 by    -81.33383278232166     
Qu       2799 E=      -65.3106668096 steps=  290 RMS= 0.61835E-04 Markov E=    -67.01880370     t=      387.7
 GROUPROTATION> Rotating group AMIDE by    -33.37540138297426     
 GROUPROTATION> Rotating group 2CH2CH3 by    -84.06449740665487     
Qu       2800 E=      -67.0188036984 steps=  309 RMS= 0.98012E-04 Markov E=    -67.01880370     t=      387.9
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 CH2CH32 by     102.0888878743172     
 GROUPROTATION> Rotating group O2CH2CH3 by     176.6112133734623     
Qu       2801 E=      -62.1847741919 steps=  216 RMS= 0.47360E-04 Markov E=    -67.01880370     t=      388.1
 GROUPROTATION> Rotating group COO by     123.5987668776422     
 GROUPROTATION> Rotating group NH2 by     77.71498964042731     
 GROUPROTATION> Rotating group CH2CH31 by     153.5687253582056     
 GROUPROTATION> Rotating group 2CH2CH3 by    -165.2402857198238     
Qu       2802 E=      -63.0302478333 steps=  228 RMS= 0.51342E-04 Markov E=    -67.01880370     t=      388.2
 GROUPROTATION> Rotating group NH2 by     25.82329598160901     
 GROUPROTATION> Rotating group AMIDE by     124.1413150734939     
 GROUPROTATION> Rotating group O2CH2CH3 by    -167.9936283759513     
Qu       2803 E=      -56.8231257986 steps=  204 RMS= 0.71587E-04 Markov E=    -63.03024783     t=      388.3
 GROUPROTATION> Rotating group COO by     36.32135496567982     
 GROUPROTATION> Rotating group NH2 by    -52.71453076148402     
 GROUPROTATION> Rotating group CH2CH31 by    -141.8767693951841     
 GROUPROTATION> Rotating group 2CH2CH3 by     153.5974788485070     
Qu       2804 E=      -66.3207387401 steps=  226 RMS= 0.45755E-04 Markov E=    -63.03024783     t=      388.4
 GROUPROTATION> Rotating group COO by     160.7455941717816     
 GROUPROTATION> Rotating group AMIDE by    -145.7421785116063     
 GROUPROTATION> Rotating group CH2CH32 by     143.7003373791939     
 GROUPROTATION> Rotating group O2CH2CH3 by     104.7420014568652     
Qu       2805 E=      -60.7444006631 steps=  287 RMS= 0.56195E-04 Markov E=    -66.32073874     t=      388.6
 GROUPROTATION> Rotating group NH2 by     67.91319665712098     
 GROUPROTATION> Rotating group CH2CH31 by     135.1492916094455     
 GROUPROTATION> Rotating group 2CH2CH3 by    -145.3457801619974     
Qu       2806 E=      -64.9426963764 steps=  309 RMS= 0.89635E-04 Markov E=    -66.32073874     t=      388.8
 GROUPROTATION> Rotating group COO by     137.6796812221603     
 GROUPROTATION> Rotating group CH2CH32 by    -50.46976784820811     
Qu       2807 E=      -66.3207391323 steps=  240 RMS= 0.57007E-04 Markov E=    -66.32073874     t=      388.9
 GROUPROTATION> Rotating group COO by    -72.85283827647820     
 GROUPROTATION> Rotating group CH2CH31 by     162.0668954167974     
 GROUPROTATION> Rotating group CH2CH32 by     80.87659711242176     
Qu       2808 E=      -66.0781743479 steps=  275 RMS= 0.72334E-04 Markov E=    -66.32073913     t=      389.1
 GROUPROTATION> Rotating group NH2 by    -79.57776077051304     
 GROUPROTATION> Rotating group 2CH2CH3 by     130.4070584995299     
Qu       2809 E=      -65.4411448292 steps=  252 RMS= 0.46158E-04 Markov E=    -66.07817435     t=      389.2
 GROUPROTATION> Rotating group NH2 by     76.61178490573990     
 GROUPROTATION> Rotating group 2CH2CH3 by    -12.38185117634217     
Qu       2810 E=      -64.7567028398 steps=  226 RMS= 0.18033E-04 Markov E=    -65.44114483     t=      389.3
 GROUPROTATION> Rotating group 2CH2CH3 by     114.1469632046472     
Qu       2811 E=      -61.9856935318 steps=  241 RMS= 0.37184E-04 Markov E=    -64.75670284     t=      389.5
 GROUPROTATION> Rotating group COO by     44.54800261637264     
 GROUPROTATION> Rotating group AMIDE by    -79.11896184932564     
 GROUPROTATION> Rotating group CH2CH32 by     89.26733287834769     
Qu       2812 E=      -62.8140206801 steps=  274 RMS= 0.37959E-04 Markov E=    -64.75670284     t=      389.6
 GROUPROTATION> Rotating group AMIDE by    -33.69113933506302     
 GROUPROTATION> Rotating group CH2CH31 by     152.0656576673922     
 GROUPROTATION> Rotating group 2CH2CH3 by    -150.5948334455593     
Qu       2813 E=      -63.9372663056 steps=  259 RMS= 0.83273E-04 Markov E=    -64.75670284     t=      389.8
 GROUPROTATION> Rotating group NH2 by     66.54677384119350     
Qu       2814 E=      -65.8042003452 steps=  218 RMS= 0.91272E-04 Markov E=    -64.75670284     t=      389.9
 GROUPROTATION> Rotating group COO by    -2.456329493225606     
 GROUPROTATION> Rotating group AMIDE by    -73.18995393331244     
 GROUPROTATION> Rotating group CH2CH31 by     87.95785979338505     
 GROUPROTATION> Rotating group CH2CH32 by     145.2067181064003     
Qu       2815 E=      -66.0394695250 steps=  260 RMS= 0.45928E-04 Markov E=    -65.80420035     t=      390.0
 GROUPROTATION> Rotating group COO by     141.5076418264121     
 GROUPROTATION> Rotating group CH2CH31 by    -128.2890073527104     
 GROUPROTATION> Rotating group 2CH2CH3 by    -84.14642801408748     
 GROUPROTATION> Rotating group O2CH2CH3 by     58.42078730714123     
Qu       2816 E=      -63.8503490817 steps=  272 RMS= 0.78877E-04 Markov E=    -66.03946953     t=      390.2
 GROUPROTATION> Rotating group AMIDE by     14.11855827327985     
 GROUPROTATION> Rotating group CH2CH31 by     44.89036723174365     
 GROUPROTATION> Rotating group O2CH2CH3 by     99.73808914744271     
Qu       2817 E=      -63.8609851092 steps=  291 RMS= 0.64021E-04 Markov E=    -63.85034908     t=      390.3
 GROUPROTATION> Rotating group COO by    -68.21037335512575     
 GROUPROTATION> Rotating group AMIDE by    -133.1546076053241     
 GROUPROTATION> Rotating group CH2CH31 by    -152.4948716672935     
Qu       2818 E=      -64.9372019163 steps=  243 RMS= 0.32400E-04 Markov E=    -63.86098511     t=      390.5
 GROUPROTATION> Rotating group AMIDE by    -38.09354015220368     
 GROUPROTATION> Rotating group 2CH2CH3 by     1.846840286114593     
Qu       2819 E=      -64.9372019143 steps=  225 RMS= 0.51495E-04 Markov E=    -64.93720192     t=      390.6
 GROUPROTATION> Rotating group COO by    -60.78335614204390     
 GROUPROTATION> Rotating group NH2 by     136.3596406554447     
 GROUPROTATION> Rotating group CH2CH31 by    -157.4581872760693     
Qu       2820 E=      -63.8008431744 steps=  240 RMS= 0.28296E-04 Markov E=    -64.93720191     t=      390.7
 GROUPROTATION> Rotating group COO by    -88.74117201913404     
 GROUPROTATION> Rotating group CH2CH31 by    -99.78450672347709     
 GROUPROTATION> Rotating group 2CH2CH3 by     73.96866442708567     
Qu       2821 E=      -61.5866565548 steps=  274 RMS= 0.52463E-04 Markov E=    -63.80084317     t=      390.9
 GROUPROTATION> Rotating group COO by    -88.42125621169582     
 GROUPROTATION> Rotating group CH2CH32 by    -92.89100051103136     
Qu       2822 E=      -61.8973166555 steps=  254 RMS= 0.53001E-04 Markov E=    -63.80084317     t=      391.0
 GROUPROTATION> Rotating group COO by     32.25083549690519     
 GROUPROTATION> Rotating group NH2 by     127.8062482215845     
 GROUPROTATION> Rotating group AMIDE by    -174.7487398598385     
Qu       2823 E=      -64.9982468162 steps=  208 RMS= 0.51390E-04 Markov E=    -63.80084317     t=      391.2
 GROUPROTATION> Rotating group COO by    -53.47628783422715     
 GROUPROTATION> Rotating group NH2 by     57.82906501626872     
 GROUPROTATION> Rotating group CH2CH32 by    -38.51988868629582     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.76455286453572     
Qu       2824 E=      -66.9138844093 steps=  263 RMS= 0.39516E-04 Markov E=    -64.99824682     t=      391.3
 GROUPROTATION> Rotating group COO by    -100.0452105141129     
 GROUPROTATION> Rotating group NH2 by    -147.9607590586816     
Qu       2825 E=      -65.6778335304 steps=  227 RMS= 0.24889E-04 Markov E=    -66.91388441     t=      391.4
 GROUPROTATION> Rotating group NH2 by     132.6117604957865     
 GROUPROTATION> Rotating group CH2CH31 by    -37.23397155420192     
 GROUPROTATION> Rotating group CH2CH32 by     68.41777796741454     
Qu       2826 E=      -67.5682017797 steps=  236 RMS= 0.75023E-04 Markov E=    -65.67783353     t=      391.6
 GROUPROTATION> Rotating group CH2CH31 by    -87.32167128019499     
Qu       2827 E=      -68.3789792756 steps=  233 RMS= 0.47886E-04 Markov E=    -67.56820178     t=      391.7
 GROUPROTATION> Rotating group COO by    -92.84878187560112     
 GROUPROTATION> Rotating group NH2 by     141.6584967171804     
 GROUPROTATION> Rotating group AMIDE by    -151.4609152526465     
 GROUPROTATION> Rotating group O2CH2CH3 by    -70.55032594570251     
Qu       2828 E=      -66.1531487398 steps=  281 RMS= 0.80665E-04 Markov E=    -68.37897928     t=      391.9
 GROUPROTATION> Rotating group COO by     145.4369965748962     
 GROUPROTATION> Rotating group NH2 by    -75.95767139811451     
 GROUPROTATION> Rotating group O2CH2CH3 by    -31.96888570431161     
Qu       2829 E=      -67.1538358036 steps=  254 RMS= 0.61761E-04 Markov E=    -68.37897928     t=      392.0
 GROUPROTATION> Rotating group COO by    -156.1927667207676     
 GROUPROTATION> Rotating group NH2 by     82.76869760810855     
Qu       2830 E=      -67.7948990034 steps=  227 RMS= 0.81270E-04 Markov E=    -68.37897928     t=      392.1
 GROUPROTATION> Rotating group NH2 by    -32.76311197356207     
 GROUPROTATION> Rotating group AMIDE by    -171.2589131839697     
Qu       2831 E=      -66.1531487039 steps=  211 RMS= 0.68995E-04 Markov E=    -67.79489900     t=      392.2
 GROUPROTATION> Rotating group CH2CH31 by     114.3245762481229     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.3237037454901     
Qu       2832 E=      -64.8363342087 steps=  260 RMS= 0.68086E-04 Markov E=    -67.79489900     t=      392.4
 GROUPROTATION> Rotating group NH2 by     138.6032074217001     
 GROUPROTATION> Rotating group AMIDE by     58.45989030113566     
 GROUPROTATION> Rotating group CH2CH31 by    -42.48697420579292     
 GROUPROTATION> Rotating group CH2CH32 by    -19.42730430013774     
Qu       2833 E=      -67.1538357710 steps=  277 RMS= 0.56001E-04 Markov E=    -67.79489900     t=      392.5
 GROUPROTATION> Rotating group COO by     92.02227831394954     
 GROUPROTATION> Rotating group NH2 by     3.626967039070315     
Qu       2834 E=      -67.7948992384 steps=  244 RMS= 0.99220E-04 Markov E=    -67.79489900     t=      392.7
 GROUPROTATION> Rotating group NH2 by     161.0220219419950     
 GROUPROTATION> Rotating group AMIDE by     94.86135557885902     
Qu       2835 E=      -64.9480479534 steps=  251 RMS= 0.37335E-04 Markov E=    -67.79489924     t=      392.8
 GROUPROTATION> Rotating group COO by    -95.85496040890439     
 GROUPROTATION> Rotating group NH2 by     133.9475591692612     
 GROUPROTATION> Rotating group CH2CH32 by   -0.5062348472367151     
 GROUPROTATION> Rotating group 2CH2CH3 by     17.01970608649438     
Qu       2836 E=      -67.1538351715 steps=  227 RMS= 0.89277E-04 Markov E=    -67.79489924     t=      392.9
 GROUPROTATION> Rotating group COO by    -121.0472201043211     
 GROUPROTATION> Rotating group NH2 by    -90.98444852589616     
 GROUPROTATION> Rotating group AMIDE by     72.29310678746982     
 GROUPROTATION> Rotating group 2CH2CH3 by    -22.22781467150087     
Qu       2837 E=      -67.7948994186 steps=  282 RMS= 0.26131E-04 Markov E=    -67.15383517     t=      393.1
 GROUPROTATION> Rotating group COO by     133.1998912293970     
 GROUPROTATION> Rotating group CH2CH31 by    -78.99873305186883     
 GROUPROTATION> Rotating group CH2CH32 by     113.7123102333840     
Qu       2838 E=      -66.0157136805 steps=  227 RMS= 0.85779E-04 Markov E=    -67.79489942     t=      393.2
 GROUPROTATION> Rotating group COO by     93.37839491457184     
 GROUPROTATION> Rotating group NH2 by    -26.20131814556895     
 GROUPROTATION> Rotating group AMIDE by     178.0430618700260     
 GROUPROTATION> Rotating group CH2CH32 by     102.3115738301756     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.8143317291153     
Qu       2839 E=      -60.8127329487 steps=  239 RMS= 0.49831E-04 Markov E=    -67.79489942     t=      393.4
 GROUPROTATION> Rotating group AMIDE by    -44.10441700218642     
 GROUPROTATION> Rotating group CH2CH31 by    -166.8929516692288     
Qu       2840 E=      -67.1212040964 steps=  277 RMS= 0.94236E-04 Markov E=    -67.79489942     t=      393.5
 GROUPROTATION> Rotating group NH2 by     77.26937784831381     
 GROUPROTATION> Rotating group AMIDE by     118.0193341243714     
 GROUPROTATION> Rotating group CH2CH32 by    -112.8801221739747     
Qu       2841 E=      -61.7881312761 steps=  245 RMS= 0.30515E-04 Markov E=    -67.79489942     t=      393.7
 GROUPROTATION> Rotating group COO by    -32.59094539848373     
 GROUPROTATION> Rotating group NH2 by     175.6058218990860     
 GROUPROTATION> Rotating group AMIDE by    -35.76187896909269     
 GROUPROTATION> Rotating group CH2CH32 by    -160.8088773846754     
Qu       2842 E=      -64.9409662734 steps=  262 RMS= 0.96806E-04 Markov E=    -67.79489942     t=      393.8
 GROUPROTATION> Rotating group COO by     153.3599084483609     
 GROUPROTATION> Rotating group NH2 by    -164.0117420170410     
 GROUPROTATION> Rotating group AMIDE by    -37.89035177472641     
Qu       2843 E=      -68.3789789264 steps=  221 RMS= 0.34079E-04 Markov E=    -67.79489942     t=      393.9
 GROUPROTATION> Rotating group COO by    -110.9407264254152     
 GROUPROTATION> Rotating group NH2 by    -6.406058129280190     
 GROUPROTATION> Rotating group CH2CH32 by     122.9745954437053     
 GROUPROTATION> Rotating group O2CH2CH3 by    -108.7742212586843     
Qu       2844 E=      -65.1102145590 steps=  233 RMS= 0.67635E-04 Markov E=    -68.37897893     t=      394.1
 GROUPROTATION> Rotating group COO by    -40.19912309308737     
 GROUPROTATION> Rotating group AMIDE by    -113.5702447681496     
Qu       2845 E=      -66.0634192563 steps=  238 RMS= 0.47944E-04 Markov E=    -68.37897893     t=      394.2
 GROUPROTATION> Rotating group COO by     109.3360832575818     
 GROUPROTATION> Rotating group NH2 by     121.5779283884917     
 GROUPROTATION> Rotating group 2CH2CH3 by     95.42207397261599     
Qu       2846 E=      -63.6845029043 steps=  267 RMS= 0.28481E-04 Markov E=    -66.06341926     t=      394.3
 GROUPROTATION> Rotating group COO by    -51.53707702550795     
 GROUPROTATION> Rotating group NH2 by     35.59084347288280     
 GROUPROTATION> Rotating group AMIDE by    -30.40050173426657     
 GROUPROTATION> Rotating group CH2CH31 by     78.70361933410261     
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.96587246127944     
Qu       2847 E=      -65.2139286801 steps=  233 RMS= 0.39430E-04 Markov E=    -66.06341926     t=      394.5
 GROUPROTATION> Rotating group AMIDE by    -40.79767011549978     
 GROUPROTATION> Rotating group CH2CH31 by    -31.81864806146718     
Qu       2848 E=      -65.2139286801 steps=  237 RMS= 0.59788E-04 Markov E=    -65.21392868     t=      394.6
 GROUPROTATION> Rotating group COO by    -94.99905168714007     
 GROUPROTATION> Rotating group NH2 by     73.43223488672153     
 GROUPROTATION> Rotating group CH2CH31 by    -63.98111632347802     
 GROUPROTATION> Rotating group CH2CH32 by     64.14398050651030     
 GROUPROTATION> Rotating group O2CH2CH3 by    -71.99655080852001     
Qu       2849 E=      -65.3106668097 steps=  296 RMS= 0.58102E-04 Markov E=    -65.21392868     t=      394.8
 GROUPROTATION> Rotating group NH2 by     140.0374595038327     
 GROUPROTATION> Rotating group AMIDE by    -169.9617367147788     
 GROUPROTATION> Rotating group CH2CH31 by     58.83113027422981     
Qu       2850 E=      -66.4570583375 steps=  292 RMS= 0.91399E-04 Markov E=    -65.31066681     t=      394.9
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     79.78625604880135     
 GROUPROTATION> Rotating group CH2CH32 by    -130.8112223135280     
 GROUPROTATION> Rotating group O2CH2CH3 by     122.6415966941863     
Qu       2851 E=      -67.3979669966 steps=  338 RMS= 0.82054E-04 Markov E=    -66.45705834     t=      395.1
 GROUPROTATION> Rotating group COO by     157.5369419718264     
 GROUPROTATION> Rotating group CH2CH32 by     168.8191938461826     
Qu       2852 E=      -66.4827163703 steps=  261 RMS= 0.90355E-04 Markov E=    -67.39796700     t=      395.3
 GROUPROTATION> Rotating group CH2CH31 by    -142.4904755884376     
 GROUPROTATION> Rotating group CH2CH32 by    -134.5701275573125     
Qu       2853 E=      -64.2130684984 steps=  227 RMS= 0.98850E-04 Markov E=    -67.39796700     t=      395.4
 GROUPROTATION> Rotating group COO by     154.5199857378780     
 GROUPROTATION> Rotating group 2CH2CH3 by     135.1573384673377     
 GROUPROTATION> Rotating group O2CH2CH3 by    -178.0143675983821     
Qu       2854 E=      -55.7414279329 steps=  260 RMS= 0.58264E-04 Markov E=    -67.39796700     t=      395.6
 GROUPROTATION> Rotating group NH2 by    -141.4674321983817     
 GROUPROTATION> Rotating group CH2CH32 by     114.9016552390820     
Qu       2855 E=      -65.2742614274 steps=  201 RMS= 0.73673E-04 Markov E=    -67.39796700     t=      395.7
 GROUPROTATION> Rotating group NH2 by    -111.2610180086912     
 GROUPROTATION> Rotating group AMIDE by     166.7583963745658     
 GROUPROTATION> Rotating group O2CH2CH3 by    -77.22122286603089     
Qu       2856 E=      -63.2830794790 steps=  280 RMS= 0.69976E-04 Markov E=    -67.39796700     t=      395.8
 GROUPROTATION> Rotating group COO by     48.48705081119283     
 GROUPROTATION> Rotating group NH2 by     49.94342656242843     
 GROUPROTATION> Rotating group AMIDE by     80.45445257348715     
Qu       2857 E=      -67.3979669985 steps=  250 RMS= 0.45706E-04 Markov E=    -67.39796700     t=      396.0
 GROUPROTATION> Rotating group COO by     22.83119805443143     
 GROUPROTATION> Rotating group NH2 by     14.34688599702548     
 GROUPROTATION> Rotating group AMIDE by    -128.0383365390930     
 GROUPROTATION> Rotating group CH2CH31 by    -173.7290295277926     
Qu       2858 E=      -61.4702754050 steps=  281 RMS= 0.56782E-04 Markov E=    -67.39796700     t=      396.1
 GROUPROTATION> Rotating group COO by     86.19386163361318     
 GROUPROTATION> Rotating group CH2CH31 by     70.77661372983043     
Qu       2859 E=      -63.8503495517 steps=  244 RMS= 0.64188E-04 Markov E=    -67.39796700     t=      396.3
 GROUPROTATION> Rotating group COO by    -106.4361481421832     
 GROUPROTATION> Rotating group NH2 by    -122.3059018405768     
 GROUPROTATION> Rotating group AMIDE by     93.50047864002775     
 GROUPROTATION> Rotating group CH2CH32 by    -168.8186419383033     
Qu       2860 E=      -65.6751629759 steps=  269 RMS= 0.75261E-04 Markov E=    -67.39796700     t=      396.4
Qu       2861 E=      -67.3979669985 steps=    0 RMS= 0.45706E-04 Markov E=    -67.39796700     t=      396.4
 GROUPROTATION> Rotating group COO by     63.94148914138250     
 GROUPROTATION> Rotating group CH2CH31 by    -161.4630893578276     
 GROUPROTATION> Rotating group O2CH2CH3 by    -151.7823847880375     
Qu       2862 E=      -63.5920974525 steps=  233 RMS= 0.53320E-04 Markov E=    -67.39796700     t=      396.6
 GROUPROTATION> Rotating group COO by    -57.83523260926374     
 GROUPROTATION> Rotating group NH2 by     163.9421912698911     
Qu       2863 E=      -62.7721509811 steps=  205 RMS= 0.88026E-04 Markov E=    -63.59209745     t=      396.7
 GROUPROTATION> Rotating group NH2 by    -94.44311652701445     
Qu       2864 E=      -62.2464361661 steps=  217 RMS= 0.66754E-04 Markov E=    -63.59209745     t=      396.8
 GROUPROTATION> Rotating group 2CH2CH3 by     45.44076792513708     
Qu       2865 E=      -62.2464361664 steps=  248 RMS= 0.52250E-04 Markov E=    -62.24643617     t=      396.9
 GROUPROTATION> Rotating group COO by     55.90703585948089     
 GROUPROTATION> Rotating group NH2 by    -96.41484378097091     
 GROUPROTATION> Rotating group AMIDE by     46.60087002335521     
 GROUPROTATION> Rotating group CH2CH31 by    -39.55349828711392     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.7740403413599     
Qu       2866 E=      -65.6846340248 steps=  270 RMS= 0.82461E-04 Markov E=    -62.24643617     t=      397.1
 GROUPROTATION> Rotating group COO by     34.33576477406455     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.5853792123863     
Qu       2867 E=      -66.3909809097 steps=  236 RMS= 0.50700E-04 Markov E=    -65.68463402     t=      397.2
 GROUPROTATION> Rotating group NH2 by     44.17265668471981     
 GROUPROTATION> Rotating group CH2CH31 by     47.35181550819367     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.8063248140790     
Qu       2868 E=      -62.5174145882 steps=  216 RMS= 0.59695E-04 Markov E=    -66.39098091     t=      397.3
 GROUPROTATION> Rotating group NH2 by    -140.6752457522427     
 GROUPROTATION> Rotating group AMIDE by     86.90574011836422     
 GROUPROTATION> Rotating group CH2CH31 by     46.56781702857535     
 GROUPROTATION> Rotating group 2CH2CH3 by    -8.113701897259746     
Qu       2869 E=      -66.9138847718 steps=  264 RMS= 0.26783E-04 Markov E=    -66.39098091     t=      397.5
 GROUPROTATION> Rotating group COO by    -14.67117095798140     
 GROUPROTATION> Rotating group NH2 by    -32.91086451307858     
Qu       2870 E=      -66.9138847264 steps=  205 RMS= 0.68735E-04 Markov E=    -66.91388477     t=      397.6
 GROUPROTATION> Rotating group NH2 by    -178.3083349738077     
 GROUPROTATION> Rotating group CH2CH31 by     40.57171468186265     
 GROUPROTATION> Rotating group CH2CH32 by     143.7601178954238     
Qu       2871 E=      -66.3329555566 steps=  227 RMS= 0.73718E-04 Markov E=    -66.91388473     t=      397.7
 GROUPROTATION> Rotating group NH2 by    -111.1420915987191     
 GROUPROTATION> Rotating group 2CH2CH3 by     31.81555194602028     
 GROUPROTATION> Rotating group O2CH2CH3 by     179.1048652435843     
Qu       2872 E=      -64.8363343651 steps=  232 RMS= 0.42485E-04 Markov E=    -66.33295556     t=      397.8
 GROUPROTATION> Rotating group COO by    -171.4844155051726     
 GROUPROTATION> Rotating group NH2 by     104.8812190742607     
 GROUPROTATION> Rotating group CH2CH31 by    -137.9417878054187     
 GROUPROTATION> Rotating group O2CH2CH3 by     129.0079454922368     
Qu       2873 E=      -65.8365428115 steps=  261 RMS= 0.55496E-04 Markov E=    -66.33295556     t=      398.0
 GROUPROTATION> Rotating group COO by    -15.63232628695091     
 GROUPROTATION> Rotating group NH2 by     48.44213968463475     
 GROUPROTATION> Rotating group AMIDE by     62.80255908469201     
 GROUPROTATION> Rotating group CH2CH32 by   -0.5737193405637520     
Qu       2874 E=      -65.8365427519 steps=  245 RMS= 0.50428E-04 Markov E=    -65.83654281     t=      398.1
 GROUPROTATION> Rotating group NH2 by     58.70933952468953     
 GROUPROTATION> Rotating group AMIDE by    -7.059109533078529     
Qu       2875 E=      -65.8365424365 steps=  210 RMS= 0.75915E-04 Markov E=    -65.83654275     t=      398.2
 GROUPROTATION> Rotating group COO by    -99.74987895175458     
 GROUPROTATION> Rotating group NH2 by     56.82348903384669     
 GROUPROTATION> Rotating group CH2CH31 by     120.8396628300104     
 GROUPROTATION> Rotating group CH2CH32 by    -155.3028805306409     
Qu       2876 E=      -66.0394695245 steps=  248 RMS= 0.42681E-04 Markov E=    -65.83654244     t=      398.4
 GROUPROTATION> Rotating group NH2 by     45.45267118790022     
 GROUPROTATION> Rotating group AMIDE by     93.11884922625704     
Qu       2877 E=      -66.0394692497 steps=  249 RMS= 0.67088E-04 Markov E=    -66.03946952     t=      398.5
 GROUPROTATION> Rotating group COO by     76.02162400419866     
 GROUPROTATION> Rotating group NH2 by    -62.87211695986601     
 GROUPROTATION> Rotating group AMIDE by     150.1323536139164     
 GROUPROTATION> Rotating group CH2CH32 by     12.91968285928070     
 GROUPROTATION> Rotating group 2CH2CH3 by     103.5093378979427     
Qu       2878 E=      -60.0570089256 steps=  285 RMS= 0.97954E-04 Markov E=    -66.03946925     t=      398.7
 GROUPROTATION> Rotating group COO by     16.56530884965438     
 GROUPROTATION> Rotating group NH2 by    -65.87691746984657     
 GROUPROTATION> Rotating group CH2CH31 by    -119.1443369606394     
 GROUPROTATION> Rotating group CH2CH32 by    -10.12355165410581     
 GROUPROTATION> Rotating group 2CH2CH3 by    -141.9826623475167     
 GROUPROTATION> Rotating group O2CH2CH3 by     6.795814510201357     
Qu       2879 E=      -65.2359962437 steps=  292 RMS= 0.83584E-04 Markov E=    -66.03946925     t=      398.9
 GROUPROTATION> Rotating group CH2CH32 by    -153.1619814278397     
Qu       2880 E=      -64.2130685013 steps=  225 RMS= 0.19949E-04 Markov E=    -66.03946925     t=      399.0
 GROUPROTATION> Rotating group AMIDE by    -154.0732362400499     
Qu       2881 E=      -63.6994899067 steps=  215 RMS= 0.90151E-04 Markov E=    -66.03946925     t=      399.1
 GROUPROTATION> Rotating group COO by     150.0439089870341     
 GROUPROTATION> Rotating group NH2 by     126.5756240453428     
 GROUPROTATION> Rotating group AMIDE by     38.16071742203157     
 GROUPROTATION> Rotating group CH2CH31 by    -92.19850752220347     
Qu       2882 E=      -63.3975209584 steps=  240 RMS= 0.37360E-04 Markov E=    -66.03946925     t=      399.2
 GROUPROTATION> Rotating group AMIDE by    -134.1729913024710     
 GROUPROTATION> Rotating group CH2CH31 by    -140.7876991081516     
 GROUPROTATION> Rotating group CH2CH32 by    -115.1183485402044     
 GROUPROTATION> Rotating group 2CH2CH3 by     121.9784646140625     
Qu       2883 E=      -60.8813759351 steps=  219 RMS= 0.82914E-04 Markov E=    -66.03946925     t=      399.4
 GROUPROTATION> Rotating group COO by     59.64785495135791     
 GROUPROTATION> Rotating group NH2 by     67.44938558502646     
 GROUPROTATION> Rotating group AMIDE by    -171.7126419113098     
Qu       2884 E=      -63.8008433461 steps=  216 RMS= 0.74631E-04 Markov E=    -66.03946925     t=      399.5
 GROUPROTATION> Rotating group COO by    -103.9215708597289     
 GROUPROTATION> Rotating group NH2 by    -106.5574060410758     
 GROUPROTATION> Rotating group 2CH2CH3 by     146.1250016072033     
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.97521439344815     
Qu       2885 E=      -60.0570082165 steps=  242 RMS= 0.38262E-04 Markov E=    -63.80084335     t=      399.6
 GROUPROTATION> Rotating group COO by    -147.1705086115315     
 GROUPROTATION> Rotating group O2CH2CH3 by     140.4432064799104     
Qu       2886 E=      -62.4234110197 steps=  217 RMS= 0.94749E-04 Markov E=    -63.80084335     t=      399.7
 GROUPROTATION> Rotating group COO by     96.92342994121606     
 GROUPROTATION> Rotating group NH2 by    -163.0846793870170     
Qu       2887 E=      -63.6994895540 steps=  232 RMS= 0.29447E-04 Markov E=    -63.80084335     t=      399.9
 GROUPROTATION> Rotating group COO by    -169.6507137857942     
 GROUPROTATION> Rotating group NH2 by    -172.0656186569761     
Qu       2888 E=      -62.6387012468 steps=  214 RMS= 0.70451E-04 Markov E=    -63.69948955     t=      400.0
 GROUPROTATION> Rotating group CH2CH32 by    -93.34476919788435     
 GROUPROTATION> Rotating group 2CH2CH3 by    -145.3617607883779     
Qu       2889 E=      -57.0937384166 steps=  265 RMS= 0.70620E-04 Markov E=    -62.63870125     t=      400.1
 GROUPROTATION> Rotating group COO by     58.90317866847126     
 GROUPROTATION> Rotating group NH2 by    -85.95249363495097     
 GROUPROTATION> Rotating group CH2CH31 by    -11.16628124810849     
 GROUPROTATION> Rotating group 2CH2CH3 by     179.9741946399919     
Qu       2890 E=      -64.6455802790 steps=  251 RMS= 0.84612E-04 Markov E=    -62.63870125     t=      400.3
 GROUPROTATION> Rotating group NH2 by    -158.1137105019952     
 GROUPROTATION> Rotating group AMIDE by     72.55843978312235     
 GROUPROTATION> Rotating group CH2CH31 by    -130.7727608845236     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.5904197990979     
Qu       2891 E=      -58.4230350855 steps=  256 RMS= 0.60950E-04 Markov E=    -64.64558028     t=      400.4
 GROUPROTATION> Rotating group COO by    -90.62741320918794     
 GROUPROTATION> Rotating group O2CH2CH3 by    -144.0388337604055     
Qu       2892 E=      -62.4234118910 steps=  263 RMS= 0.75249E-04 Markov E=    -64.64558028     t=      400.6
 GROUPROTATION> Rotating group COO by    -18.76027030646073     
 GROUPROTATION> Rotating group NH2 by    -150.8449196783963     
 GROUPROTATION> Rotating group CH2CH32 by     92.23241797131243     
Qu       2893 E=      -65.2139289440 steps=  215 RMS= 0.94148E-04 Markov E=    -64.64558028     t=      400.7
 GROUPROTATION> Rotating group COO by     29.70491330962252     
 GROUPROTATION> Rotating group NH2 by     102.6795641133743     
 GROUPROTATION> Rotating group CH2CH31 by     79.42670790470849     
Qu       2894 E=      -65.2587017042 steps=  229 RMS= 0.80242E-04 Markov E=    -65.21392894     t=      400.8
 GROUPROTATION> Rotating group COO by     136.4465134392765     
 GROUPROTATION> Rotating group NH2 by    -86.13705643979495     
 GROUPROTATION> Rotating group CH2CH31 by    -109.7452414251737     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.230370795425621     
Qu       2895 E=      -65.2139286524 steps=  217 RMS= 0.70516E-04 Markov E=    -65.25870170     t=      400.9
 GROUPROTATION> Rotating group 2CH2CH3 by    -71.74246020791151     
Qu       2896 E=      -65.2139286790 steps=  289 RMS= 0.68868E-04 Markov E=    -65.21392865     t=      401.1
 GROUPROTATION> Rotating group COO by     1.532536735399690     
 GROUPROTATION> Rotating group CH2CH32 by    -109.3269702931324     
Qu       2897 E=      -64.5501259809 steps=  213 RMS= 0.39995E-04 Markov E=    -65.21392868     t=      401.2
 GROUPROTATION> Rotating group NH2 by    -179.1155162141966     
 GROUPROTATION> Rotating group CH2CH32 by    -137.3964398389606     
Qu       2898 E=      -62.6560651969 steps=  206 RMS= 0.64737E-04 Markov E=    -64.55012598     t=      401.3
 GROUPROTATION> Rotating group COO by     75.22719929371971     
 GROUPROTATION> Rotating group NH2 by    -178.6027391128386     
 GROUPROTATION> Rotating group CH2CH32 by    -131.0192301468058     
Qu       2899 E=      -62.6560652825 steps=  231 RMS= 0.93673E-04 Markov E=    -64.55012598     t=      401.4
 GROUPROTATION> Rotating group COO by   -0.4075553340283911     
 GROUPROTATION> Rotating group CH2CH32 by    -160.9553119410373     
 GROUPROTATION> Rotating group 2CH2CH3 by    -42.82027689258073     
Qu       2900 E=      -62.5539035304 steps=  251 RMS= 0.93146E-04 Markov E=    -64.55012598     t=      401.6
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     158.0190480824033     
 GROUPROTATION> Rotating group NH2 by    -42.87240820217998     
 GROUPROTATION> Rotating group CH2CH32 by    -62.73769685416590     
 GROUPROTATION> Rotating group O2CH2CH3 by    -115.8836212184405     
Qu       2901 E=      -60.2016546983 steps=  240 RMS= 0.93290E-04 Markov E=    -64.55012598     t=      401.8
 GROUPROTATION> Rotating group COO by     146.9705716426653     
 GROUPROTATION> Rotating group AMIDE by     133.8364804660828     
 GROUPROTATION> Rotating group O2CH2CH3 by    -52.38263048406760     
Qu       2902 E=      -66.9138847705 steps=  278 RMS= 0.79236E-04 Markov E=    -64.55012598     t=      401.9
 GROUPROTATION> Rotating group NH2 by    -140.7430930973827     
 GROUPROTATION> Rotating group CH2CH32 by     150.8144381373906     
Qu       2903 E=      -66.3329557411 steps=  214 RMS= 0.53066E-04 Markov E=    -66.91388477     t=      402.0
 GROUPROTATION> Rotating group COO by    -113.0607030867447     
 GROUPROTATION> Rotating group CH2CH31 by    -89.43745773190142     
 GROUPROTATION> Rotating group 2CH2CH3 by    -12.40265489194610     
Qu       2904 E=      -65.2359958926 steps=  238 RMS= 0.75623E-04 Markov E=    -66.91388477     t=      402.2
 GROUPROTATION> Rotating group COO by    -116.0593970563813     
 GROUPROTATION> Rotating group O2CH2CH3 by    -88.98370250963620     
Qu       2905 E=      -65.3241900003 steps=  252 RMS= 0.45923E-04 Markov E=    -66.91388477     t=      402.3
 GROUPROTATION> Rotating group COO by     138.6761373381384     
 GROUPROTATION> Rotating group NH2 by    -93.79726520900901     
 GROUPROTATION> Rotating group AMIDE by    -76.84126702493913     
Qu       2906 E=      -63.4099476362 steps=  259 RMS= 0.98206E-04 Markov E=    -66.91388477     t=      402.5
 GROUPROTATION> Rotating group NH2 by    -56.55897089571508     
 GROUPROTATION> Rotating group AMIDE by     54.33003296308411     
Qu       2907 E=      -66.9138847271 steps=  249 RMS= 0.63388E-04 Markov E=    -66.91388477     t=      402.6
 GROUPROTATION> Rotating group COO by     141.0960846617089     
 GROUPROTATION> Rotating group CH2CH31 by     85.56145638057870     
 GROUPROTATION> Rotating group O2CH2CH3 by     114.5601678688958     
Qu       2908 E=      -67.3979665073 steps=  279 RMS= 0.72904E-04 Markov E=    -66.91388473     t=      402.7
 GROUPROTATION> Rotating group NH2 by     73.65405841940694     
 GROUPROTATION> Rotating group AMIDE by    -86.70180891644445     
 GROUPROTATION> Rotating group CH2CH31 by    -173.4549785051202     
 GROUPROTATION> Rotating group CH2CH32 by    -83.27964891567865     
 GROUPROTATION> Rotating group O2CH2CH3 by     160.1115003944529     
Qu       2909 E=      -62.2704261850 steps=  263 RMS= 0.77436E-04 Markov E=    -67.39796651     t=      402.9
 GROUPROTATION> Rotating group 2CH2CH3 by     148.1420645123069     
Qu       2910 E=      -62.4798801863 steps=  241 RMS= 0.54575E-04 Markov E=    -67.39796651     t=      403.0
 GROUPROTATION> Rotating group AMIDE by     121.6420334571209     
Qu       2911 E=      -64.9372019125 steps=  254 RMS= 0.92346E-04 Markov E=    -67.39796651     t=      403.2
 GROUPROTATION> Rotating group CH2CH32 by    -104.8799701328915     
Qu       2912 E=      -66.8360685987 steps=  226 RMS= 0.50134E-04 Markov E=    -67.39796651     t=      403.3
 GROUPROTATION> Rotating group COO by     134.8647977280897     
 GROUPROTATION> Rotating group NH2 by     168.7523990574712     
 GROUPROTATION> Rotating group CH2CH31 by     140.5288744763183     
 GROUPROTATION> Rotating group 2CH2CH3 by    -33.37423017085079     
 GROUPROTATION> Rotating group O2CH2CH3 by     131.9646625789700     
Qu       2913 E=      -62.8131768935 steps=  228 RMS= 0.79083E-04 Markov E=    -67.39796651     t=      403.4
 GROUPROTATION> Rotating group NH2 by    0.3088502865616594     
 GROUPROTATION> Rotating group CH2CH32 by     141.1433940929363     
Qu       2914 E=      -66.4827164780 steps=  211 RMS= 0.42144E-04 Markov E=    -67.39796651     t=      403.5
 GROUPROTATION> Rotating group NH2 by    -123.3738162565847     
 GROUPROTATION> Rotating group CH2CH31 by     74.30344450222096     
 GROUPROTATION> Rotating group CH2CH32 by     101.9146352133328     
 GROUPROTATION> Rotating group O2CH2CH3 by    -61.51223850017220     
Qu       2915 E=      -66.0781738838 steps=  283 RMS= 0.69187E-04 Markov E=    -66.48271648     t=      403.7
 GROUPROTATION> Rotating group COO by    -12.22379113297185     
 GROUPROTATION> Rotating group CH2CH31 by     6.452637603142706     
Qu       2916 E=      -66.4827164938 steps=  210 RMS= 0.54103E-04 Markov E=    -66.48271648     t=      403.8
 GROUPROTATION> Rotating group CH2CH31 by    -77.41781106604863     
 GROUPROTATION> Rotating group CH2CH32 by    -139.8325786599548     
Qu       2917 E=      -66.0394690504 steps=  234 RMS= 0.17442E-04 Markov E=    -66.48271649     t=      403.9
 GROUPROTATION> Rotating group COO by    -149.4560116537972     
 GROUPROTATION> Rotating group CH2CH31 by    -172.6794615927652     
Qu       2918 E=      -63.8503495521 steps=  226 RMS= 0.69458E-04 Markov E=    -66.03946905     t=      404.1
 GROUPROTATION> Rotating group COO by     82.71478362373030     
 GROUPROTATION> Rotating group AMIDE by     99.42207713976251     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.7317008577695     
Qu       2919 E=      -63.5920972163 steps=  308 RMS= 0.73632E-04 Markov E=    -66.03946905     t=      404.3
 GROUPROTATION> Rotating group COO by    -122.3914680107919     
 GROUPROTATION> Rotating group AMIDE by    -109.7568834830275     
 GROUPROTATION> Rotating group CH2CH32 by    -145.8409798674786     
 GROUPROTATION> Rotating group 2CH2CH3 by     87.15672479937275     
Qu       2920 E=      -56.2265330915 steps=  253 RMS= 0.55704E-04 Markov E=    -63.59209722     t=      404.4
 GROUPROTATION> Rotating group NH2 by     19.89690509680507     
Qu       2921 E=      -63.5920970208 steps=  196 RMS= 0.65725E-04 Markov E=    -63.59209722     t=      404.5
 GROUPROTATION> Rotating group NH2 by     25.49316863936258     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.97833168272166     
Qu       2922 E=      -65.3241898874 steps=  222 RMS= 0.98303E-04 Markov E=    -63.59209702     t=      404.6
 GROUPROTATION> Rotating group NH2 by     86.49685139175693     
 GROUPROTATION> Rotating group CH2CH31 by     1.163022834045200     
 GROUPROTATION> Rotating group CH2CH32 by     6.821597466166023     
 GROUPROTATION> Rotating group O2CH2CH3 by    -82.84480839800833     
Qu       2923 E=      -65.3581768857 steps=  225 RMS= 0.97971E-04 Markov E=    -65.32418989     t=      404.7
 GROUPROTATION> Rotating group COO by    -62.87875327157737     
 GROUPROTATION> Rotating group NH2 by     32.86758097376643     
 GROUPROTATION> Rotating group CH2CH31 by    -60.17799486637007     
 GROUPROTATION> Rotating group CH2CH32 by    -131.8179428644836     
 GROUPROTATION> Rotating group O2CH2CH3 by    -51.61828652405691     
Qu       2924 E=      -65.4411444872 steps=  237 RMS= 0.54140E-04 Markov E=    -65.35817689     t=      404.9
 GROUPROTATION> Rotating group COO by     119.1001794707227     
 GROUPROTATION> Rotating group NH2 by     26.54816353276219     
 GROUPROTATION> Rotating group O2CH2CH3 by    -62.49284457073571     
Qu       2925 E=      -65.4411448274 steps=  289 RMS= 0.86005E-04 Markov E=    -65.44114449     t=      405.0
 GROUPROTATION> Rotating group COO by    -95.43950747610558     
 GROUPROTATION> Rotating group NH2 by     175.2955429010117     
 GROUPROTATION> Rotating group CH2CH32 by     135.7429072457969     
 GROUPROTATION> Rotating group 2CH2CH3 by    -93.99733465552099     
 GROUPROTATION> Rotating group O2CH2CH3 by     128.4561157021891     
Qu       2926 E=      -61.1143603879 steps=  225 RMS= 0.66938E-04 Markov E=    -65.44114483     t=      405.2
 GROUPROTATION> Rotating group NH2 by    -83.16459959714072     
 GROUPROTATION> Rotating group AMIDE by    -103.3704394787393     
 GROUPROTATION> Rotating group O2CH2CH3 by     66.69044857007685     
Qu       2927 E=      -63.5034212821 steps=  336 RMS= 0.93774E-04 Markov E=    -65.44114483     t=      405.4
 GROUPROTATION> Rotating group COO by    -145.4793849369724     
 GROUPROTATION> Rotating group O2CH2CH3 by     18.09237469144337     
Qu       2928 E=      -63.5034207017 steps=  222 RMS= 0.91711E-04 Markov E=    -63.50342128     t=      405.5
 GROUPROTATION> Rotating group COO by     10.58461964819027     
 GROUPROTATION> Rotating group AMIDE by     136.3466269181177     
 GROUPROTATION> Rotating group CH2CH31 by    -164.8535624975141     
Qu       2929 E=      -66.8360685979 steps=  235 RMS= 0.83721E-04 Markov E=    -63.50342070     t=      405.6
Qu       2930 E=      -66.8360685979 steps=    0 RMS= 0.83721E-04 Markov E=    -66.83606860     t=      405.6
 GROUPROTATION> Rotating group AMIDE by     130.6234248860401     
 GROUPROTATION> Rotating group CH2CH32 by     22.77540797277357     
Qu       2931 E=      -64.4612843944 steps=  266 RMS= 0.90304E-04 Markov E=    -66.83606860     t=      405.8
 GROUPROTATION> Rotating group COO by     40.45157971510609     
 GROUPROTATION> Rotating group NH2 by     177.6543163817762     
 GROUPROTATION> Rotating group 2CH2CH3 by    -15.32982979975253     
 GROUPROTATION> Rotating group O2CH2CH3 by     40.16320943283404     
Qu       2932 E=      -66.2258627440 steps=  261 RMS= 0.85371E-04 Markov E=    -66.83606860     t=      405.9
 GROUPROTATION> Rotating group NH2 by     92.94832226163867     
 GROUPROTATION> Rotating group AMIDE by    -131.0557079903717     
Qu       2933 E=      -63.4042059012 steps=  221 RMS= 0.69802E-04 Markov E=    -66.22586274     t=      406.0
 GROUPROTATION> Rotating group NH2 by     5.066807772577402     
 GROUPROTATION> Rotating group AMIDE by     95.88399943013275     
 GROUPROTATION> Rotating group O2CH2CH3 by    -61.80089567549626     
Qu       2934 E=      -64.5721511516 steps=  328 RMS= 0.57849E-04 Markov E=    -66.22586274     t=      406.2
 GROUPROTATION> Rotating group COO by     62.26186865651385     
 GROUPROTATION> Rotating group NH2 by    -83.83943213415991     
 GROUPROTATION> Rotating group CH2CH31 by    -29.58594043261575     
 GROUPROTATION> Rotating group CH2CH32 by     154.2426287251949     
Qu       2935 E=      -67.3979664698 steps=  223 RMS= 0.53171E-04 Markov E=    -66.22586274     t=      406.4
 GROUPROTATION> Rotating group COO by     160.4722565471768     
 GROUPROTATION> Rotating group NH2 by     60.04691245727354     
 GROUPROTATION> Rotating group AMIDE by    -166.9424949431738     
 GROUPROTATION> Rotating group CH2CH31 by    -113.8814831021780     
 GROUPROTATION> Rotating group CH2CH32 by     144.7253307106407     
 GROUPROTATION> Rotating group O2CH2CH3 by    -102.1103309382147     
Qu       2936 E=      -65.3106668085 steps=  287 RMS= 0.88901E-04 Markov E=    -67.39796647     t=      406.5
 GROUPROTATION> Rotating group COO by    -173.0189082324598     
 GROUPROTATION> Rotating group NH2 by    -177.4181504698265     
 GROUPROTATION> Rotating group AMIDE by     145.6767874144571     
Qu       2937 E=      -63.8704544165 steps=  244 RMS= 0.85850E-04 Markov E=    -67.39796647     t=      406.7
 GROUPROTATION> Rotating group NH2 by    -123.5831418893274     
 GROUPROTATION> Rotating group AMIDE by    -123.7890801683718     
 GROUPROTATION> Rotating group CH2CH32 by    -134.0095496568007     
 GROUPROTATION> Rotating group O2CH2CH3 by     10.03216283583875     
Qu       2938 E=      -63.4042059129 steps=  225 RMS= 0.32937E-04 Markov E=    -67.39796647     t=      406.8
 GROUPROTATION> Rotating group CH2CH31 by     48.99212890712075     
 GROUPROTATION> Rotating group CH2CH32 by     80.42771854432583     
 GROUPROTATION> Rotating group O2CH2CH3 by    -110.0881766353731     
Qu       2939 E=      -67.5412845531 steps=  272 RMS= 0.95017E-04 Markov E=    -67.39796647     t=      406.9
 GROUPROTATION> Rotating group NH2 by     57.83552428406747     
 GROUPROTATION> Rotating group AMIDE by    -104.5856475578898     
 GROUPROTATION> Rotating group CH2CH31 by     119.9612430201199     
 GROUPROTATION> Rotating group CH2CH32 by     119.4796702075427     
 GROUPROTATION> Rotating group O2CH2CH3 by     84.52729294873991     
Qu       2940 E=      -63.5034207366 steps=  264 RMS= 0.18951E-04 Markov E=    -67.54128455     t=      407.1
 GROUPROTATION> Rotating group COO by    -53.88084665627287     
 GROUPROTATION> Rotating group CH2CH31 by    -56.06321161385010     
 GROUPROTATION> Rotating group CH2CH32 by    -162.4896925455617     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.7121259882181     
Qu       2941 E=      -65.3241900000 steps=  251 RMS= 0.43406E-04 Markov E=    -67.54128455     t=      407.2
 GROUPROTATION> Rotating group COO by    -131.0652631031680     
 GROUPROTATION> Rotating group NH2 by    -156.7427048289533     
 GROUPROTATION> Rotating group CH2CH31 by     172.9535349154474     
Qu       2942 E=      -67.1538351459 steps=  230 RMS= 0.86226E-04 Markov E=    -67.54128455     t=      407.3
 GROUPROTATION> Rotating group COO by    -92.64261842243954     
 GROUPROTATION> Rotating group NH2 by     40.33808098890589     
 GROUPROTATION> Rotating group AMIDE by     73.18467830556290     
 GROUPROTATION> Rotating group CH2CH31 by     42.66698626293514     
Qu       2943 E=      -67.1538358034 steps=  274 RMS= 0.49050E-04 Markov E=    -67.15383515     t=      407.5
 GROUPROTATION> Rotating group AMIDE by    -88.75334757319804     
 GROUPROTATION> Rotating group CH2CH31 by    -61.45163531664349     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.94821964547994     
Qu       2944 E=      -64.9480474554 steps=  277 RMS= 0.84218E-04 Markov E=    -67.15383580     t=      407.7
 GROUPROTATION> Rotating group COO by    -150.3202221350204     
 GROUPROTATION> Rotating group CH2CH32 by    -93.65029991279103     
Qu       2945 E=      -64.0051124470 steps=  211 RMS= 0.65198E-04 Markov E=    -67.15383580     t=      407.8
 GROUPROTATION> Rotating group COO by    -85.19296269672233     
 GROUPROTATION> Rotating group NH2 by    -177.4994750461328     
 GROUPROTATION> Rotating group CH2CH31 by     166.0292862732491     
 GROUPROTATION> Rotating group CH2CH32 by    -154.6948502042809     
 GROUPROTATION> Rotating group 2CH2CH3 by     63.83124101990749     
 GROUPROTATION> Rotating group O2CH2CH3 by    -94.38467416379289     
Qu       2946 E=      -62.7721513664 steps=  235 RMS= 0.42712E-04 Markov E=    -67.15383580     t=      407.9
 GROUPROTATION> Rotating group COO by     18.71374778432356     
 GROUPROTATION> Rotating group NH2 by     67.52334204075419     
 GROUPROTATION> Rotating group CH2CH31 by     16.13776873607971     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.78526138393898     
Qu       2947 E=      -68.3789789398 steps=  247 RMS= 0.63844E-04 Markov E=    -67.15383580     t=      408.0
 GROUPROTATION> Rotating group COO by     166.4184858768985     
 GROUPROTATION> Rotating group AMIDE by     57.40515167278279     
 GROUPROTATION> Rotating group CH2CH31 by     122.8534346444230     
 GROUPROTATION> Rotating group CH2CH32 by    -41.45454789552890     
 GROUPROTATION> Rotating group 2CH2CH3 by    -44.88803793342878     
Qu       2948 E=      -67.5682017805 steps=  297 RMS= 0.56254E-04 Markov E=    -68.37897894     t=      408.2
 GROUPROTATION> Rotating group NH2 by    -167.7836792138842     
 GROUPROTATION> Rotating group 2CH2CH3 by    -113.5042863310785     
 GROUPROTATION> Rotating group O2CH2CH3 by     45.37248479061205     
Qu       2949 E=      -63.6824733728 steps=  237 RMS= 0.83345E-04 Markov E=    -67.56820178     t=      408.3
 GROUPROTATION> Rotating group AMIDE by     162.6965346939242     
 GROUPROTATION> Rotating group CH2CH31 by     38.33950554722465     
 GROUPROTATION> Rotating group CH2CH32 by    -155.9846616721278     
 GROUPROTATION> Rotating group 2CH2CH3 by     53.08198782680594     
Qu       2950 E=      -64.5501264290 steps=  284 RMS= 0.82538E-04 Markov E=    -67.56820178     t=      408.5
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     137.9646293013403     
 GROUPROTATION> Rotating group NH2 by    -55.29830493233418     
 GROUPROTATION> Rotating group AMIDE by     1.045084387560751     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.3041161363062     
 GROUPROTATION> Rotating group O2CH2CH3 by    -169.3090775740577     
Qu       2951 E=      -60.4500319660 steps=  266 RMS= 0.92388E-04 Markov E=    -67.56820178     t=      408.7
 GROUPROTATION> Rotating group COO by     38.95638479944900     
 GROUPROTATION> Rotating group AMIDE by    -2.408839280969630     
 GROUPROTATION> Rotating group CH2CH32 by    -158.8543693872234     
 GROUPROTATION> Rotating group O2CH2CH3 by    -119.1369989996907     
Qu       2952 E=      -65.3241902864 steps=  231 RMS= 0.98427E-04 Markov E=    -67.56820178     t=      408.8
 GROUPROTATION> Rotating group NH2 by    -145.7934590214397     
 GROUPROTATION> Rotating group AMIDE by     122.5006031212577     
 GROUPROTATION> Rotating group CH2CH31 by     20.34010437436315     
Qu       2953 E=      -66.3329557410 steps=  259 RMS= 0.49687E-04 Markov E=    -67.56820178     t=      408.9
 GROUPROTATION> Rotating group COO by     171.0464153036999     
 GROUPROTATION> Rotating group NH2 by    -49.15703140050579     
 GROUPROTATION> Rotating group AMIDE by    -30.34654028026585     
 GROUPROTATION> Rotating group CH2CH31 by     6.534072162522158     
Qu       2954 E=      -66.3329553145 steps=  209 RMS= 0.27482E-04 Markov E=    -66.33295574     t=      409.0
 GROUPROTATION> Rotating group COO by     85.04686810026503     
 GROUPROTATION> Rotating group NH2 by    -132.7681379297121     
 GROUPROTATION> Rotating group O2CH2CH3 by    -31.66689447846035     
Qu       2955 E=      -67.0188034694 steps=  266 RMS= 0.93961E-04 Markov E=    -66.33295531     t=      409.2
 GROUPROTATION> Rotating group COO by    -160.8633357635321     
 GROUPROTATION> Rotating group NH2 by    -150.4301282442545     
 GROUPROTATION> Rotating group CH2CH32 by     174.4411141084315     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.49866331973051     
 GROUPROTATION> Rotating group O2CH2CH3 by     120.4988288354143     
Qu       2956 E=      -66.9138847711 steps=  329 RMS= 0.54316E-04 Markov E=    -67.01880347     t=      409.4
 GROUPROTATION> Rotating group COO by     24.42652187636435     
 GROUPROTATION> Rotating group NH2 by    -22.09927644050801     
 GROUPROTATION> Rotating group CH2CH32 by     135.7093553744027     
Qu       2957 E=      -64.6215804850 steps=  239 RMS= 0.61761E-04 Markov E=    -67.01880347     t=      409.5
 GROUPROTATION> Rotating group CH2CH32 by    -34.17062018231577     
 GROUPROTATION> Rotating group 2CH2CH3 by     149.3777670099833     
Qu       2958 E=      -63.0087591177 steps=  307 RMS= 0.48127E-04 Markov E=    -67.01880347     t=      409.7
 GROUPROTATION> Rotating group COO by    -35.85488518118327     
 GROUPROTATION> Rotating group AMIDE by     48.03550855742675     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.87210365550088     
Qu       2959 E=      -67.0188034422 steps=  311 RMS= 0.91121E-04 Markov E=    -67.01880347     t=      409.9
 GROUPROTATION> Rotating group COO by     144.2832435237029     
 GROUPROTATION> Rotating group NH2 by    -163.4647028282021     
 GROUPROTATION> Rotating group CH2CH32 by     85.88154653536355     
Qu       2960 E=      -64.8838409449 steps=  244 RMS= 0.30711E-04 Markov E=    -67.01880344     t=      410.0
 GROUPROTATION> Rotating group NH2 by     78.28574461421636     
 GROUPROTATION> Rotating group CH2CH32 by    -83.39186216367963     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.09256395011614     
Qu       2961 E=      -65.6952066277 steps=  241 RMS= 0.38268E-04 Markov E=    -67.01880344     t=      410.1
Qu       2962 E=      -65.6952066277 steps=    0 RMS= 0.38268E-04 Markov E=    -65.69520663     t=      410.1
 GROUPROTATION> Rotating group COO by     162.1402524846854     
 GROUPROTATION> Rotating group CH2CH32 by    -158.1548882941371     
Qu       2963 E=      -63.6769181358 steps=  217 RMS= 0.60497E-04 Markov E=    -65.69520663     t=      410.3
 GROUPROTATION> Rotating group COO by    -62.58924613934879     
 GROUPROTATION> Rotating group CH2CH31 by     142.2616244907025     
 GROUPROTATION> Rotating group CH2CH32 by    -149.6251558907321     
Qu       2964 E=      -65.6762864289 steps=  224 RMS= 0.92586E-04 Markov E=    -63.67691814     t=      410.4
 GROUPROTATION> Rotating group COO by    -90.05442821357008     
 GROUPROTATION> Rotating group NH2 by    -98.06486578801399     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.45614442838865     
Qu       2965 E=      -66.3446716446 steps=  247 RMS= 0.56379E-04 Markov E=    -65.67628643     t=      410.5
 GROUPROTATION> Rotating group COO by     13.68743204404220     
 GROUPROTATION> Rotating group NH2 by    -108.3016062141932     
 GROUPROTATION> Rotating group CH2CH32 by    -147.4183787519250     
Qu       2966 E=      -66.4590476878 steps=  235 RMS= 0.98378E-04 Markov E=    -66.34467164     t=      410.7
 GROUPROTATION> Rotating group COO by    -145.5513207278855     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.989809177502583     
Qu       2967 E=      -66.4590481211 steps=  214 RMS= 0.25946E-04 Markov E=    -66.45904769     t=      410.8
 GROUPROTATION> Rotating group COO by    -152.2899128035819     
 GROUPROTATION> Rotating group NH2 by    -12.54852183812158     
 GROUPROTATION> Rotating group AMIDE by    -179.0770825454136     
 GROUPROTATION> Rotating group CH2CH32 by     120.4985102552365     
 GROUPROTATION> Rotating group 2CH2CH3 by     83.47543526282296     
 GROUPROTATION> Rotating group O2CH2CH3 by    -48.24220565151347     
Qu       2968 E=      -64.4009355097 steps=  289 RMS= 0.57852E-04 Markov E=    -66.45904812     t=      410.9
 GROUPROTATION> Rotating group COO by     66.49485886080248     
 GROUPROTATION> Rotating group CH2CH31 by    -89.99861342292957     
 GROUPROTATION> Rotating group CH2CH32 by    -95.81028879354469     
Qu       2969 E=      -67.5682017805 steps=  235 RMS= 0.45817E-04 Markov E=    -66.45904812     t=      411.1
 GROUPROTATION> Rotating group NH2 by    -1.904800205427863     
Qu       2970 E=      -67.5682016715 steps=  151 RMS= 0.99394E-04 Markov E=    -67.56820178     t=      411.1
 GROUPROTATION> Rotating group COO by     31.40721024672611     
 GROUPROTATION> Rotating group NH2 by     121.0816200123688     
 GROUPROTATION> Rotating group AMIDE by    -137.2148869888395     
 GROUPROTATION> Rotating group O2CH2CH3 by    -65.66600435767388     
Qu       2971 E=      -65.3106668096 steps=  279 RMS= 0.49629E-04 Markov E=    -67.56820167     t=      411.3
 GROUPROTATION> Rotating group NH2 by    -123.6596306978438     
 GROUPROTATION> Rotating group CH2CH31 by     32.02414867434664     
Qu       2972 E=      -66.3329557409 steps=  229 RMS= 0.59878E-04 Markov E=    -67.56820167     t=      411.4
 GROUPROTATION> Rotating group AMIDE by    -175.5317302039487     
 GROUPROTATION> Rotating group CH2CH32 by     179.4617077522868     
Qu       2973 E=      -64.5501264300 steps=  235 RMS= 0.40415E-04 Markov E=    -67.56820167     t=      411.6
 GROUPROTATION> Rotating group COO by    -29.81259598637036     
 GROUPROTATION> Rotating group NH2 by     144.6451269161500     
 GROUPROTATION> Rotating group CH2CH31 by    -39.10554126273686     
 GROUPROTATION> Rotating group 2CH2CH3 by     35.40749558164523     
Qu       2974 E=      -67.0188036994 steps=  237 RMS= 0.45413E-04 Markov E=    -67.56820167     t=      411.7
 GROUPROTATION> Rotating group COO by     29.62801473567414     
 GROUPROTATION> Rotating group AMIDE by     121.8675599688208     
 GROUPROTATION> Rotating group CH2CH31 by     97.50038816174816     
 GROUPROTATION> Rotating group 2CH2CH3 by    -136.5243020184658     
 GROUPROTATION> Rotating group O2CH2CH3 by    -85.21792539191989     
Qu       2975 E=      -61.7745332212 steps=  277 RMS= 0.73555E-04 Markov E=    -67.01880370     t=      411.9
 GROUPROTATION> Rotating group COO by    -158.8869250929298     
 GROUPROTATION> Rotating group NH2 by     33.15962508308406     
 GROUPROTATION> Rotating group CH2CH31 by    -147.2299676079519     
 GROUPROTATION> Rotating group 2CH2CH3 by     101.7254006366929     
Qu       2976 E=      -65.2726339745 steps=  261 RMS= 0.52104E-04 Markov E=    -67.01880370     t=      412.0
 GROUPROTATION> Rotating group NH2 by    -128.6399858623842     
 GROUPROTATION> Rotating group AMIDE by    -106.0500816057527     
 GROUPROTATION> Rotating group CH2CH32 by     80.40458759447328     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.14833979406593     
Qu       2977 E=      -64.9976989880 steps=  261 RMS= 0.71394E-04 Markov E=    -65.27263397     t=      412.1
 GROUPROTATION> Rotating group COO by    -45.11791494155750     
 GROUPROTATION> Rotating group AMIDE by    -43.02775183789868     
 GROUPROTATION> Rotating group CH2CH32 by     78.42164308754130     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.35279425959800     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.21229551591423     
Qu       2978 E=      -62.9120834140 steps=  286 RMS= 0.54188E-04 Markov E=    -64.99769899     t=      412.3
 GROUPROTATION> Rotating group COO by    -56.33423567596244     
 GROUPROTATION> Rotating group AMIDE by     115.9777714499371     
 GROUPROTATION> Rotating group CH2CH31 by     117.8339097482101     
 GROUPROTATION> Rotating group CH2CH32 by    -128.0494372540842     
 GROUPROTATION> Rotating group 2CH2CH3 by     178.6710683550248     
Qu       2979 E=      -64.8377574386 steps=  328 RMS= 0.68663E-04 Markov E=    -64.99769899     t=      412.5
 GROUPROTATION> Rotating group CH2CH31 by     160.8590582418129     
Qu       2980 E=      -64.9426963796 steps=  259 RMS= 0.42667E-04 Markov E=    -64.83775744     t=      412.6
 GROUPROTATION> Rotating group COO by     15.75056374682377     
 GROUPROTATION> Rotating group NH2 by     65.68150055733058     
 GROUPROTATION> Rotating group CH2CH31 by    -121.5322805368218     
 GROUPROTATION> Rotating group 2CH2CH3 by    -94.42264415568978     
 GROUPROTATION> Rotating group O2CH2CH3 by     160.8358979138606     
Qu       2981 E=      -63.7262615200 steps=  329 RMS= 0.76526E-04 Markov E=    -64.94269638     t=      412.8
 GROUPROTATION> Rotating group COO by     146.4618507727045     
 GROUPROTATION> Rotating group AMIDE by    -166.6504617518620     
 GROUPROTATION> Rotating group CH2CH31 by     46.65714304701982     
 GROUPROTATION> Rotating group 2CH2CH3 by    -73.38234719674895     
 GROUPROTATION> Rotating group O2CH2CH3 by     40.11328486239279     
Qu       2982 E=      -60.2016548283 steps=  257 RMS= 0.89524E-04 Markov E=    -63.72626152     t=      413.0
 GROUPROTATION> Rotating group NH2 by    -38.76633936955351     
 GROUPROTATION> Rotating group AMIDE by    -11.44432603590914     
Qu       2983 E=      -63.7262611485 steps=  202 RMS= 0.90983E-04 Markov E=    -63.72626152     t=      413.1
 GROUPROTATION> Rotating group COO by    -54.21210417346129     
 GROUPROTATION> Rotating group CH2CH31 by     141.4417730768727     
 GROUPROTATION> Rotating group 2CH2CH3 by     66.24670415980992     
Qu       2984 E=      -63.3035476226 steps=  242 RMS= 0.69374E-04 Markov E=    -63.72626115     t=      413.2
 GROUPROTATION> Rotating group COO by     165.2303418171448     
 GROUPROTATION> Rotating group NH2 by     64.85438413185378     
 GROUPROTATION> Rotating group AMIDE by     26.85229783026746     
 GROUPROTATION> Rotating group CH2CH31 by    -26.70815713390052     
 GROUPROTATION> Rotating group O2CH2CH3 by     15.63395451934098     
Qu       2985 E=      -62.6692172674 steps=  211 RMS= 0.87497E-04 Markov E=    -63.30354762     t=      413.4
 GROUPROTATION> Rotating group COO by    -164.3604921215466     
 GROUPROTATION> Rotating group 2CH2CH3 by    -12.64053178423774     
Qu       2986 E=      -62.6692168548 steps=  217 RMS= 0.53398E-04 Markov E=    -62.66921727     t=      413.5
 GROUPROTATION> Rotating group NH2 by     132.9219324964239     
 GROUPROTATION> Rotating group AMIDE by     88.14254856135148     
 GROUPROTATION> Rotating group CH2CH31 by     88.16564317711133     
 GROUPROTATION> Rotating group 2CH2CH3 by     56.13579552399808     
Qu       2987 E=      -59.6758854478 steps=  283 RMS= 0.37117E-04 Markov E=    -62.66921685     t=      413.6
 GROUPROTATION> Rotating group NH2 by     130.4332222136484     
 GROUPROTATION> Rotating group CH2CH32 by     52.34574958680730     
Qu       2988 E=      -62.7894094135 steps=  243 RMS= 0.83845E-04 Markov E=    -62.66921685     t=      413.8
 GROUPROTATION> Rotating group COO by     171.7482744388845     
 GROUPROTATION> Rotating group NH2 by    -75.75804240305114     
 GROUPROTATION> Rotating group CH2CH31 by     8.470742336213952     
 GROUPROTATION> Rotating group CH2CH32 by    -107.6994812640627     
Qu       2989 E=      -62.6692172651 steps=  212 RMS= 0.47246E-04 Markov E=    -62.78940941     t=      413.9
 GROUPROTATION> Rotating group NH2 by    -36.24912602114183     
 GROUPROTATION> Rotating group AMIDE by     111.1292121260170     
 GROUPROTATION> Rotating group CH2CH32 by    -105.6959594200149     
 GROUPROTATION> Rotating group 2CH2CH3 by     44.50939567924259     
 GROUPROTATION> Rotating group O2CH2CH3 by     44.54082965188866     
Qu       2990 E=      -64.5087495307 steps=  303 RMS= 0.45783E-04 Markov E=    -62.66921727     t=      414.1
 GROUPROTATION> Rotating group CH2CH31 by    -92.10382420400747     
 GROUPROTATION> Rotating group CH2CH32 by     101.8899569759054     
 GROUPROTATION> Rotating group O2CH2CH3 by    -135.4922840558374     
Qu       2991 E=      -61.8420055687 steps=  214 RMS= 0.89722E-04 Markov E=    -64.50874953     t=      414.2
 GROUPROTATION> Rotating group COO by    -166.3301008231613     
 GROUPROTATION> Rotating group NH2 by     83.21226772466373     
Qu       2992 E=      -60.4660413518 steps=  212 RMS= 0.67337E-04 Markov E=    -61.84200557     t=      414.3
 GROUPROTATION> Rotating group COO by    -91.49746201433769     
 GROUPROTATION> Rotating group NH2 by     40.72106436157858     
 GROUPROTATION> Rotating group AMIDE by     142.0414342649162     
 GROUPROTATION> Rotating group CH2CH31 by     160.4209685819864     
 GROUPROTATION> Rotating group CH2CH32 by     149.8637645795078     
Qu       2993 E=      -64.2604128466 steps=  243 RMS= 0.95694E-04 Markov E=    -61.84200557     t=      414.4
 GROUPROTATION> Rotating group NH2 by     31.49339802311059     
 GROUPROTATION> Rotating group AMIDE by     114.2754193889713     
Qu       2994 E=      -62.5224421336 steps=  258 RMS= 0.69638E-04 Markov E=    -64.26041285     t=      414.6
 GROUPROTATION> Rotating group COO by     20.18300018599795     
 GROUPROTATION> Rotating group NH2 by     49.33555104354809     
 GROUPROTATION> Rotating group AMIDE by    -101.5508314358488     
 GROUPROTATION> Rotating group CH2CH32 by     74.22195331614805     
Qu       2995 E=      -63.2170098269 steps=  245 RMS= 0.78249E-04 Markov E=    -64.26041285     t=      414.7
 GROUPROTATION> Rotating group COO by    -158.5836182496171     
 GROUPROTATION> Rotating group AMIDE by    -122.5597026598195     
Qu       2996 E=      -62.5224413717 steps=  208 RMS= 0.96587E-04 Markov E=    -64.26041285     t=      414.8
 GROUPROTATION> Rotating group NH2 by    -175.2057608177218     
 GROUPROTATION> Rotating group 2CH2CH3 by     38.68002634066629     
Qu       2997 E=      -65.2133353266 steps=  271 RMS= 0.58160E-04 Markov E=    -64.26041285     t=      415.0
 GROUPROTATION> Rotating group O2CH2CH3 by     99.64811269536310     
Qu       2998 E=      -66.4590481306 steps=  230 RMS= 0.58050E-04 Markov E=    -65.21333533     t=      415.1
 GROUPROTATION> Rotating group COO by     34.47140476797067     
 GROUPROTATION> Rotating group NH2 by     42.98992236662237     
 GROUPROTATION> Rotating group AMIDE by    -34.12937862252374     
 GROUPROTATION> Rotating group CH2CH31 by    -87.87346788787970     
 GROUPROTATION> Rotating group 2CH2CH3 by    -68.44654468583168     
Qu       2999 E=      -65.0784130546 steps=  254 RMS= 0.98284E-04 Markov E=    -66.45904813     t=      415.2
 GROUPROTATION> Rotating group COO by    -40.30025068218100     
 GROUPROTATION> Rotating group NH2 by    -7.379779461371148     
 GROUPROTATION> Rotating group AMIDE by     60.69613694493199     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.00039727448812     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.35151949543240     
Qu       3000 E=      -65.0784130553 steps=  301 RMS= 0.45608E-04 Markov E=    -66.45904813     t=      415.4
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     111.4564319046129     
 GROUPROTATION> Rotating group AMIDE by    -26.55140310598755     
 GROUPROTATION> Rotating group 2CH2CH3 by    -107.0405498751621     
Qu       3001 E=      -64.5367872377 steps=  283 RMS= 0.42081E-04 Markov E=    -66.45904813     t=      415.6
 GROUPROTATION> Rotating group COO by     24.33193342433914     
 GROUPROTATION> Rotating group NH2 by     153.1670841925966     
 GROUPROTATION> Rotating group AMIDE by     91.20147975111942     
 GROUPROTATION> Rotating group CH2CH32 by     112.1988921150132     
 GROUPROTATION> Rotating group O2CH2CH3 by    0.3985671044949335     
Qu       3002 E=      -64.4450555859 steps=  316 RMS= 0.73709E-04 Markov E=    -64.53678724     t=      415.8
 GROUPROTATION> Rotating group NH2 by     35.27183791219392     
 GROUPROTATION> Rotating group AMIDE by     89.61206826618304     
 GROUPROTATION> Rotating group CH2CH32 by     75.08686289277905     
Qu       3003 E=      -64.8967909079 steps=  301 RMS= 0.51792E-04 Markov E=    -64.44505559     t=      416.0
 GROUPROTATION> Rotating group COO by    -67.24654072910478     
 GROUPROTATION> Rotating group AMIDE by    -86.11420394513570     
 GROUPROTATION> Rotating group 2CH2CH3 by     136.0446839927040     
Qu       3004 E=      -62.4577739072 steps=  272 RMS= 0.81595E-04 Markov E=    -64.89679091     t=      416.1
 GROUPROTATION> Rotating group NH2 by     54.05435999257367     
 GROUPROTATION> Rotating group CH2CH31 by    -90.93653121132843     
 GROUPROTATION> Rotating group O2CH2CH3 by     36.20861682591010     
Qu       3005 E=      -67.5682017790 steps=  238 RMS= 0.78574E-04 Markov E=    -64.89679091     t=      416.3
 GROUPROTATION> Rotating group NH2 by     28.62593565778973     
 GROUPROTATION> Rotating group CH2CH31 by     136.3563868651647     
 GROUPROTATION> Rotating group CH2CH32 by    -11.21089386183653     
 GROUPROTATION> Rotating group 2CH2CH3 by     101.0025930816198     
Qu       3006 E=      -66.4827170092 steps=  274 RMS= 0.89566E-04 Markov E=    -67.56820178     t=      416.4
 GROUPROTATION> Rotating group CH2CH32 by     15.96177966964074     
Qu       3007 E=      -67.5682016262 steps=  206 RMS= 0.41369E-04 Markov E=    -67.56820178     t=      416.5
 GROUPROTATION> Rotating group AMIDE by    -125.3446023640387     
 GROUPROTATION> Rotating group CH2CH31 by     131.4963570270520     
Qu       3008 E=      -65.1370380084 steps=  225 RMS= 0.16235E-04 Markov E=    -67.56820163     t=      416.6
 GROUPROTATION> Rotating group NH2 by     163.0441929254065     
 GROUPROTATION> Rotating group AMIDE by    -68.97706058885898     
 GROUPROTATION> Rotating group CH2CH32 by    -62.78486386230453     
Qu       3009 E=      -65.2587019373 steps=  265 RMS= 0.63363E-04 Markov E=    -65.13703801     t=      416.8
 GROUPROTATION> Rotating group COO by    -76.70320379242280     
 GROUPROTATION> Rotating group NH2 by    -10.95038519553894     
 GROUPROTATION> Rotating group CH2CH31 by    -158.5485818524690     
 GROUPROTATION> Rotating group CH2CH32 by    -36.11568525696963     
Qu       3010 E=      -65.3106668101 steps=  244 RMS= 0.29877E-04 Markov E=    -65.25870194     t=      416.9
 GROUPROTATION> Rotating group COO by     147.0093167480019     
 GROUPROTATION> Rotating group AMIDE by     175.6637928326869     
 GROUPROTATION> Rotating group O2CH2CH3 by    -30.94963724490101     
Qu       3011 E=      -67.0188034698 steps=  250 RMS= 0.92521E-04 Markov E=    -65.31066681     t=      417.1
 GROUPROTATION> Rotating group AMIDE by    -77.10876365961798     
 GROUPROTATION> Rotating group CH2CH31 by    -128.1663371201302     
 GROUPROTATION> Rotating group O2CH2CH3 by    -92.53222632363227     
Qu       3012 E=      -65.4174786385 steps=  333 RMS= 0.65472E-04 Markov E=    -67.01880347     t=      417.3
 GROUPROTATION> Rotating group O2CH2CH3 by    -30.75300455939571     
Qu       3013 E=      -65.4174786300 steps=  213 RMS= 0.93461E-04 Markov E=    -65.41747864     t=      417.4
 GROUPROTATION> Rotating group NH2 by     162.2653057588344     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.19291350437008     
Qu       3014 E=      -64.6758854938 steps=  213 RMS= 0.77524E-04 Markov E=    -65.41747863     t=      417.5
 GROUPROTATION> Rotating group NH2 by    -166.4215517726565     
 GROUPROTATION> Rotating group CH2CH31 by     32.51212658177870     
 GROUPROTATION> Rotating group O2CH2CH3 by    -17.71006779574937     
Qu       3015 E=      -65.4174786391 steps=  226 RMS= 0.46958E-04 Markov E=    -64.67588549     t=      417.6
 GROUPROTATION> Rotating group NH2 by    -40.20297941610939     
 GROUPROTATION> Rotating group AMIDE by     106.9238049877131     
Qu       3016 E=      -62.4408705534 steps=  297 RMS= 0.60768E-04 Markov E=    -65.41747864     t=      417.8
 GROUPROTATION> Rotating group COO by    -80.06028615463498     
 GROUPROTATION> Rotating group 2CH2CH3 by    -122.2724180831400     
Qu       3017 E=      -57.7713874945 steps=  262 RMS= 0.90673E-04 Markov E=    -65.41747864     t=      417.9
 GROUPROTATION> Rotating group NH2 by     116.4545667865283     
 GROUPROTATION> Rotating group AMIDE by     29.00783881988562     
Qu       3018 E=      -64.6758857480 steps=  216 RMS= 0.70513E-04 Markov E=    -65.41747864     t=      418.1
 GROUPROTATION> Rotating group COO by    -84.05254526015516     
 GROUPROTATION> Rotating group NH2 by    -10.19031592604859     
 GROUPROTATION> Rotating group AMIDE by    -34.35966599230826     
 GROUPROTATION> Rotating group CH2CH31 by    -169.0136996929965     
Qu       3019 E=      -64.0034455231 steps=  219 RMS= 0.84476E-04 Markov E=    -65.41747864     t=      418.2
 GROUPROTATION> Rotating group NH2 by    -22.96340509587116     
 GROUPROTATION> Rotating group CH2CH31 by     31.31782289482445     
 GROUPROTATION> Rotating group O2CH2CH3 by     125.0074101141452     
Qu       3020 E=      -67.7948991696 steps=  258 RMS= 0.93979E-04 Markov E=    -65.41747864     t=      418.3
 GROUPROTATION> Rotating group AMIDE by     46.61956416525856     
 GROUPROTATION> Rotating group CH2CH31 by     141.9676666731570     
Qu       3021 E=      -67.0188024866 steps=  224 RMS= 0.81100E-04 Markov E=    -67.79489917     t=      418.5
 GROUPROTATION> Rotating group COO by     69.79933292700592     
 GROUPROTATION> Rotating group NH2 by     29.51033250588858     
 GROUPROTATION> Rotating group O2CH2CH3 by     178.6059333117639     
Qu       3022 E=      -64.8363342092 steps=  235 RMS= 0.49668E-04 Markov E=    -67.01880249     t=      418.6
 GROUPROTATION> Rotating group COO by    -175.7570841319292     
 GROUPROTATION> Rotating group CH2CH32 by     103.2581789334728     
 GROUPROTATION> Rotating group 2CH2CH3 by    -163.5528180940831     
Qu       3023 E=      -61.9221321545 steps=  262 RMS= 0.47049E-04 Markov E=    -67.01880249     t=      418.7
 GROUPROTATION> Rotating group COO by     109.2452315491065     
 GROUPROTATION> Rotating group NH2 by    -64.25704276612386     
 GROUPROTATION> Rotating group AMIDE by    -53.90913920699283     
 GROUPROTATION> Rotating group CH2CH31 by     172.8322752223367     
 GROUPROTATION> Rotating group CH2CH32 by    -113.5982374952644     
 GROUPROTATION> Rotating group O2CH2CH3 by    -110.5139076747708     
Qu       3024 E=      -63.3091048621 steps=  230 RMS= 0.65228E-04 Markov E=    -67.01880249     t=      418.9
 GROUPROTATION> Rotating group COO by    -129.0490759911606     
 GROUPROTATION> Rotating group NH2 by     174.5035333322612     
 GROUPROTATION> Rotating group CH2CH32 by     33.39871747514195     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.49459283912189     
Qu       3025 E=      -66.3329557408 steps=  305 RMS= 0.72681E-04 Markov E=    -67.01880249     t=      419.0
 GROUPROTATION> Rotating group CH2CH31 by    -165.4293314357122     
 GROUPROTATION> Rotating group O2CH2CH3 by     171.8554693090123     
Qu       3026 E=      -64.6758860743 steps=  234 RMS= 0.68941E-04 Markov E=    -66.33295574     t=      419.2
 GROUPROTATION> Rotating group NH2 by     153.4366354316462     
Qu       3027 E=      -65.7929313426 steps=  205 RMS= 0.75151E-04 Markov E=    -64.67588607     t=      419.3
 GROUPROTATION> Rotating group NH2 by    -95.35179469987658     
 GROUPROTATION> Rotating group CH2CH31 by    -79.28848148897262     
 GROUPROTATION> Rotating group O2CH2CH3 by     69.67843130234633     
Qu       3028 E=      -67.1538362138 steps=  324 RMS= 0.74843E-04 Markov E=    -65.79293134     t=      419.5
 GROUPROTATION> Rotating group COO by    -70.79368118193030     
 GROUPROTATION> Rotating group NH2 by     108.9166420150808     
 GROUPROTATION> Rotating group CH2CH31 by     142.3329914502561     
 GROUPROTATION> Rotating group O2CH2CH3 by    -124.1451298675484     
Qu       3029 E=      -64.3834409284 steps=  237 RMS= 0.56380E-04 Markov E=    -67.15383621     t=      419.6
 GROUPROTATION> Rotating group COO by    -41.89338741426710     
 GROUPROTATION> Rotating group NH2 by     76.95038285089407     
 GROUPROTATION> Rotating group O2CH2CH3 by    -8.523587689292711     
Qu       3030 E=      -68.3789792259 steps=  221 RMS= 0.52006E-04 Markov E=    -67.15383621     t=      419.7
 GROUPROTATION> Rotating group COO by    -60.41410854388412     
 GROUPROTATION> Rotating group NH2 by    -129.2450321067642     
 GROUPROTATION> Rotating group AMIDE by     109.9350099048741     
 GROUPROTATION> Rotating group O2CH2CH3 by    -172.1954988086318     
Qu       3031 E=      -61.0781953752 steps=  314 RMS= 0.65320E-04 Markov E=    -68.37897923     t=      419.9
 GROUPROTATION> Rotating group AMIDE by    -35.91571591028568     
 GROUPROTATION> Rotating group CH2CH32 by    -77.56398851657138     
 GROUPROTATION> Rotating group O2CH2CH3 by    -62.87182774823249     
Qu       3032 E=      -65.2359963164 steps=  275 RMS= 0.95245E-04 Markov E=    -68.37897923     t=      420.1
 GROUPROTATION> Rotating group COO by    -74.54076563826878     
 GROUPROTATION> Rotating group NH2 by     89.57914134822109     
 GROUPROTATION> Rotating group CH2CH31 by    -62.95782138694993     
 GROUPROTATION> Rotating group CH2CH32 by     144.6720890952340     
 GROUPROTATION> Rotating group 2CH2CH3 by     7.902009868350106     
Qu       3033 E=      -66.7417251670 steps=  270 RMS= 0.44426E-04 Markov E=    -68.37897923     t=      420.2
 GROUPROTATION> Rotating group 2CH2CH3 by    -86.41365747147967     
Qu       3034 E=      -68.3789792742 steps=  301 RMS= 0.84612E-04 Markov E=    -68.37897923     t=      420.4
 GROUPROTATION> Rotating group COO by    -45.37535409418982     
 GROUPROTATION> Rotating group CH2CH32 by    -168.0506061482148     
Qu       3035 E=      -64.9409662721 steps=  246 RMS= 0.75183E-04 Markov E=    -68.37897927     t=      420.5
 GROUPROTATION> Rotating group COO by     31.57715289439126     
 GROUPROTATION> Rotating group CH2CH31 by     32.94037880307719     
 GROUPROTATION> Rotating group 2CH2CH3 by     118.3262553340180     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.55815118463470     
Qu       3036 E=      -64.4871351746 steps=  252 RMS= 0.95312E-04 Markov E=    -68.37897927     t=      420.7
 GROUPROTATION> Rotating group COO by     43.33239881742854     
 GROUPROTATION> Rotating group NH2 by    -83.59144757785300     
 GROUPROTATION> Rotating group AMIDE by    -54.23118433539842     
 GROUPROTATION> Rotating group CH2CH32 by     26.34804637449395     
Qu       3037 E=      -68.3789792346 steps=  245 RMS= 0.54767E-04 Markov E=    -68.37897927     t=      420.8
 GROUPROTATION> Rotating group NH2 by     33.51770840620665     
Qu       3038 E=      -68.3789792452 steps=  208 RMS= 0.66017E-04 Markov E=    -68.37897923     t=      420.9
 GROUPROTATION> Rotating group COO by     82.81688110371928     
 GROUPROTATION> Rotating group O2CH2CH3 by    -30.78480865486786     
Qu       3039 E=      -68.3789792757 steps=  261 RMS= 0.62157E-04 Markov E=    -68.37897925     t=      421.1
 GROUPROTATION> Rotating group CH2CH31 by     135.3041360280037     
Qu       3040 E=      -67.5682015854 steps=  218 RMS= 0.56909E-04 Markov E=    -68.37897928     t=      421.2
 GROUPROTATION> Rotating group NH2 by     74.64438855316152     
 GROUPROTATION> Rotating group AMIDE by     153.9350257335837     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.0968560185127     
Qu       3041 E=      -61.5641452435 steps=  275 RMS= 0.98754E-04 Markov E=    -67.56820159     t=      421.3
 GROUPROTATION> Rotating group COO by    -5.397482669497835     
 GROUPROTATION> Rotating group NH2 by     167.5785118099467     
 GROUPROTATION> Rotating group CH2CH32 by    -47.67615591413213     
Qu       3042 E=      -67.0188036992 steps=  240 RMS= 0.70768E-04 Markov E=    -67.56820159     t=      421.5
 GROUPROTATION> Rotating group COO by    -108.3095666053117     
 GROUPROTATION> Rotating group NH2 by     103.5832706292045     
 GROUPROTATION> Rotating group AMIDE by     51.52478046965863     
 GROUPROTATION> Rotating group CH2CH31 by     62.77741991985672     
Qu       3043 E=      -67.1212038728 steps=  285 RMS= 0.73770E-04 Markov E=    -67.56820159     t=      421.6
 GROUPROTATION> Rotating group NH2 by    -16.85593422809687     
 GROUPROTATION> Rotating group AMIDE by     73.45458351675316     
 GROUPROTATION> Rotating group 2CH2CH3 by    -157.9702183637534     
 GROUPROTATION> Rotating group O2CH2CH3 by     32.99493003324558     
Qu       3044 E=      -64.2293070565 steps=  256 RMS= 0.78970E-04 Markov E=    -67.12120387     t=      421.8
 GROUPROTATION> Rotating group NH2 by     107.2385766532131     
 GROUPROTATION> Rotating group CH2CH32 by     58.69159735126773     
Qu       3045 E=      -65.3489758487 steps=  234 RMS= 0.33106E-04 Markov E=    -67.12120387     t=      421.9
 GROUPROTATION> Rotating group COO by    -11.49186736846255     
 GROUPROTATION> Rotating group NH2 by    -154.8970609305509     
Qu       3046 E=      -67.5412845103 steps=  240 RMS= 0.97903E-04 Markov E=    -67.12120387     t=      422.0
 GROUPROTATION> Rotating group CH2CH32 by     71.88422390263142     
Qu       3047 E=      -66.4590477477 steps=  232 RMS= 0.87805E-04 Markov E=    -67.54128451     t=      422.2
 GROUPROTATION> Rotating group COO by    -61.18068842496344     
 GROUPROTATION> Rotating group NH2 by    -44.57774069661271     
 GROUPROTATION> Rotating group 2CH2CH3 by     18.70357055391466     
Qu       3048 E=      -67.5412845399 steps=  225 RMS= 0.39550E-04 Markov E=    -67.54128451     t=      422.3
 GROUPROTATION> Rotating group CH2CH31 by     130.7257690233865     
 GROUPROTATION> Rotating group CH2CH32 by     134.4092246518434     
 GROUPROTATION> Rotating group 2CH2CH3 by     172.3380361440911     
Qu       3049 E=      -65.5945105100 steps=  297 RMS= 0.91252E-04 Markov E=    -67.54128454     t=      422.5
 GROUPROTATION> Rotating group COO by    -17.63015449745973     
 GROUPROTATION> Rotating group NH2 by     99.60170508207568     
 GROUPROTATION> Rotating group CH2CH31 by     90.20177659101570     
 GROUPROTATION> Rotating group 2CH2CH3 by     108.1849667694463     
Qu       3050 E=      -65.2726339737 steps=  270 RMS= 0.86912E-04 Markov E=    -67.54128454     t=      422.6
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    -112.3434598075818     
 GROUPROTATION> Rotating group NH2 by     8.477157792671468     
Qu       3051 E=      -65.2726342347 steps=  209 RMS= 0.70598E-04 Markov E=    -65.27263397     t=      422.7
 GROUPROTATION> Rotating group NH2 by    0.6582153450171724     
 GROUPROTATION> Rotating group CH2CH31 by     21.29627407501863     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.2751778780621     
 GROUPROTATION> Rotating group O2CH2CH3 by     67.93830681737006     
Qu       3052 E=      -67.7948994171 steps=  403 RMS= 0.89874E-04 Markov E=    -65.27263423     t=      423.0
 GROUPROTATION> Rotating group CH2CH31 by     175.8358624727522     
Qu       3053 E=      -67.0188036995 steps=  236 RMS= 0.28873E-04 Markov E=    -67.79489942     t=      423.1
 GROUPROTATION> Rotating group COO by    -6.285452236430172     
 GROUPROTATION> Rotating group AMIDE by     164.3038876817012     
 GROUPROTATION> Rotating group 2CH2CH3 by     78.80370580208489     
Qu       3054 E=      -63.6023667366 steps=  296 RMS= 0.70359E-04 Markov E=    -67.01880370     t=      423.3
 GROUPROTATION> Rotating group COO by    -36.83187893666235     
 GROUPROTATION> Rotating group CH2CH31 by     145.5631990255032     
Qu       3055 E=      -67.1212040984 steps=  222 RMS= 0.60081E-04 Markov E=    -67.01880370     t=      423.4
 GROUPROTATION> Rotating group NH2 by     154.2066678592705     
 GROUPROTATION> Rotating group 2CH2CH3 by    -171.1522359382285     
Qu       3056 E=      -63.0302485461 steps=  225 RMS= 0.34017E-04 Markov E=    -67.12120410     t=      423.5
 GROUPROTATION> Rotating group NH2 by    -169.9417012251944     
 GROUPROTATION> Rotating group CH2CH31 by    -10.16834826087536     
Qu       3057 E=      -67.5412848715 steps=  250 RMS= 0.19011E-04 Markov E=    -67.12120410     t=      423.7
 GROUPROTATION> Rotating group COO by     62.25192775739073     
 GROUPROTATION> Rotating group NH2 by    -174.9990430205810     
Qu       3058 E=      -66.4570583390 steps=  270 RMS= 0.41592E-04 Markov E=    -67.54128487     t=      423.8
 GROUPROTATION> Rotating group COO by    -5.459537085289914     
 GROUPROTATION> Rotating group AMIDE by    -140.9435141304235     
 GROUPROTATION> Rotating group CH2CH32 by    -165.2261319709412     
 GROUPROTATION> Rotating group 2CH2CH3 by     85.73913675378684     
Qu       3059 E=      -64.9372024825 steps=  257 RMS= 0.80425E-04 Markov E=    -67.54128487     t=      424.0
 GROUPROTATION> Rotating group COO by    -110.1075242599285     
 GROUPROTATION> Rotating group NH2 by    -58.96070273112178     
 GROUPROTATION> Rotating group CH2CH32 by    -159.7723241315029     
 GROUPROTATION> Rotating group 2CH2CH3 by     75.37941710738532     
Qu       3060 E=      -67.3979665080 steps=  295 RMS= 0.67679E-04 Markov E=    -67.54128487     t=      424.1
 GROUPROTATION> Rotating group COO by    -176.9918265195219     
 GROUPROTATION> Rotating group AMIDE by     141.2406473406799     
 GROUPROTATION> Rotating group CH2CH31 by    -129.6669216828898     
 GROUPROTATION> Rotating group CH2CH32 by    -154.8576962404887     
 GROUPROTATION> Rotating group O2CH2CH3 by     33.34130604484670     
Qu       3061 E=      -61.9807754915 steps=  250 RMS= 0.38798E-04 Markov E=    -67.39796651     t=      424.3
 GROUPROTATION> Rotating group COO by     49.86718476251839     
 GROUPROTATION> Rotating group CH2CH31 by     51.15056811996212     
 GROUPROTATION> Rotating group 2CH2CH3 by    -144.3051189323379     
 GROUPROTATION> Rotating group O2CH2CH3 by    -149.4467920496113     
Qu       3062 E=      -66.2238706572 steps=  356 RMS= 0.77051E-04 Markov E=    -67.39796651     t=      424.5
 GROUPROTATION> Rotating group COO by    -174.5998721203231     
 GROUPROTATION> Rotating group NH2 by    -130.0599127921392     
 GROUPROTATION> Rotating group CH2CH31 by    -165.1391503480058     
 GROUPROTATION> Rotating group CH2CH32 by    -93.46320444878704     
 GROUPROTATION> Rotating group O2CH2CH3 by     70.21323777837949     
Qu       3063 E=      -63.1282917085 steps=  298 RMS= 0.72235E-04 Markov E=    -67.39796651     t=      424.7
 GROUPROTATION> Rotating group NH2 by    -140.6786104670242     
 GROUPROTATION> Rotating group AMIDE by     22.21222604942713     
 GROUPROTATION> Rotating group CH2CH31 by    -96.66634928030622     
 GROUPROTATION> Rotating group CH2CH32 by    -103.8580649443682     
Qu       3064 E=      -63.1801129410 steps=  220 RMS= 0.22694E-04 Markov E=    -67.39796651     t=      424.8
 GROUPROTATION> Rotating group NH2 by    -111.5878218456799     
 GROUPROTATION> Rotating group CH2CH31 by     134.9210159649056     
 GROUPROTATION> Rotating group O2CH2CH3 by    -149.1690650745689     
Qu       3065 E=      -60.2964486976 steps=  234 RMS= 0.60130E-04 Markov E=    -67.39796651     t=      424.9
 GROUPROTATION> Rotating group COO by    -137.0356283236571     
 GROUPROTATION> Rotating group NH2 by    -2.542714493261562     
 GROUPROTATION> Rotating group AMIDE by    -79.09634139008099     
Qu       3066 E=      -64.9372024512 steps=  265 RMS= 0.82886E-04 Markov E=    -67.39796651     t=      425.1
 GROUPROTATION> Rotating group COO by     94.58876195481045     
 GROUPROTATION> Rotating group NH2 by    -13.89562102565081     
 GROUPROTATION> Rotating group O2CH2CH3 by    -170.7352969015388     
Qu       3067 E=      -64.6259364059 steps=  226 RMS= 0.66042E-04 Markov E=    -67.39796651     t=      425.2
 GROUPROTATION> Rotating group COO by     6.567521471479534     
 GROUPROTATION> Rotating group AMIDE by    -157.5961890678030     
 GROUPROTATION> Rotating group CH2CH31 by    -106.4762643660416     
Qu       3068 E=      -60.4412610652 steps=  211 RMS= 0.55932E-04 Markov E=    -64.62593641     t=      425.3
 GROUPROTATION> Rotating group COO by    -57.53122547362194     
 GROUPROTATION> Rotating group AMIDE by    -81.14149381889452     
 GROUPROTATION> Rotating group CH2CH32 by     96.49882171602601     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.6076100841780     
Qu       3069 E=      -60.2333956716 steps=  240 RMS= 0.77997E-04 Markov E=    -64.62593641     t=      425.4
 GROUPROTATION> Rotating group COO by     136.8789714926070     
 GROUPROTATION> Rotating group NH2 by     115.1129736832087     
 GROUPROTATION> Rotating group CH2CH31 by    -151.3683669600919     
 GROUPROTATION> Rotating group CH2CH32 by    -43.11052247138920     
Qu       3070 E=      -62.7721513647 steps=  235 RMS= 0.89730E-04 Markov E=    -64.62593641     t=      425.6
 GROUPROTATION> Rotating group CH2CH31 by     113.8562362674815     
 GROUPROTATION> Rotating group CH2CH32 by    -61.34183462823206     
Qu       3071 E=      -63.8645618914 steps=  224 RMS= 0.33537E-04 Markov E=    -64.62593641     t=      425.7
 GROUPROTATION> Rotating group NH2 by     179.7092174726760     
 GROUPROTATION> Rotating group CH2CH32 by     168.8983428608871     
 GROUPROTATION> Rotating group 2CH2CH3 by    -157.8746819003637     
Qu       3072 E=      -61.8569446882 steps=  257 RMS= 0.65363E-04 Markov E=    -63.86456189     t=      425.8
 GROUPROTATION> Rotating group COO by     175.5103384937231     
 GROUPROTATION> Rotating group NH2 by    -32.63539290293367     
 GROUPROTATION> Rotating group CH2CH32 by    -129.8474287999813     
 GROUPROTATION> Rotating group 2CH2CH3 by    -120.1077638019190     
Qu       3073 E=      -65.7929311124 steps=  242 RMS= 0.88002E-04 Markov E=    -63.86456189     t=      426.0
 GROUPROTATION> Rotating group COO by     9.434659451383514     
 GROUPROTATION> Rotating group CH2CH32 by    -57.68430314363648     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.6659893073202     
Qu       3074 E=      -68.3789789397 steps=  330 RMS= 0.77950E-04 Markov E=    -65.79293111     t=      426.2
 GROUPROTATION> Rotating group COO by     123.5156014970758     
 GROUPROTATION> Rotating group NH2 by    -105.9521157541261     
 GROUPROTATION> Rotating group CH2CH32 by    -76.91464885988147     
Qu       3075 E=      -64.0051125619 steps=  230 RMS= 0.28493E-04 Markov E=    -68.37897894     t=      426.3
 GROUPROTATION> Rotating group AMIDE by    -76.56249635536406     
 GROUPROTATION> Rotating group CH2CH31 by     89.41803079541152     
 GROUPROTATION> Rotating group CH2CH32 by    -111.4201548583212     
 GROUPROTATION> Rotating group O2CH2CH3 by    -5.973959238421855     
Qu       3076 E=      -64.5501259805 steps=  264 RMS= 0.51839E-04 Markov E=    -68.37897894     t=      426.4
 GROUPROTATION> Rotating group COO by    -175.9322803009488     
 GROUPROTATION> Rotating group NH2 by    -40.05183128990646     
Qu       3077 E=      -68.3789787849 steps=  201 RMS= 0.78681E-04 Markov E=    -68.37897894     t=      426.5
 GROUPROTATION> Rotating group NH2 by    -114.8155288562670     
 GROUPROTATION> Rotating group O2CH2CH3 by    -120.9987960848879     
Qu       3078 E=      -64.6758860148 steps=  253 RMS= 0.75321E-04 Markov E=    -68.37897878     t=      426.7
 GROUPROTATION> Rotating group COO by    -10.92932043355782     
 GROUPROTATION> Rotating group AMIDE by     77.30247875918505     
 GROUPROTATION> Rotating group CH2CH32 by    -149.0862325884700     
 GROUPROTATION> Rotating group 2CH2CH3 by     52.56784493992085     
Qu       3079 E=      -64.9409662734 steps=  310 RMS= 0.74541E-04 Markov E=    -68.37897878     t=      426.9
 GROUPROTATION> Rotating group COO by    -7.603069262104540     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.1221991494090     
Qu       3080 E=      -65.7929314347 steps=  254 RMS= 0.74441E-04 Markov E=    -68.37897878     t=      427.0
 GROUPROTATION> Rotating group NH2 by    -3.339924871302635     
Qu       3081 E=      -68.3789790139 steps=  171 RMS= 0.73178E-04 Markov E=    -68.37897878     t=      427.1
 GROUPROTATION> Rotating group COO by     16.34148348255625     
 GROUPROTATION> Rotating group NH2 by    -113.7160258764149     
 GROUPROTATION> Rotating group AMIDE by     67.22765692793025     
 GROUPROTATION> Rotating group CH2CH32 by    -8.751008448730671     
Qu       3082 E=      -67.1538362144 steps=  256 RMS= 0.51226E-04 Markov E=    -68.37897901     t=      427.2
 GROUPROTATION> Rotating group NH2 by     126.6781665636406     
 GROUPROTATION> Rotating group AMIDE by    -18.56621279608440     
 GROUPROTATION> Rotating group CH2CH31 by     149.5227622264573     
 GROUPROTATION> Rotating group CH2CH32 by    -96.90949267244854     
 GROUPROTATION> Rotating group O2CH2CH3 by     166.0179545164256     
Qu       3083 E=      -64.5131598768 steps=  216 RMS= 0.64390E-04 Markov E=    -67.15383621     t=      427.4
 GROUPROTATION> Rotating group CH2CH32 by     99.49543942375936     
Qu       3084 E=      -66.0781743477 steps=  221 RMS= 0.92866E-04 Markov E=    -67.15383621     t=      427.5
 GROUPROTATION> Rotating group COO by    -154.2125928388929     
 GROUPROTATION> Rotating group AMIDE by    -16.28943633970389     
 GROUPROTATION> Rotating group CH2CH31 by     142.0706948619923     
 GROUPROTATION> Rotating group 2CH2CH3 by     9.903585710531205     
Qu       3085 E=      -63.9212272956 steps=  223 RMS= 0.43644E-04 Markov E=    -66.07817435     t=      427.6
 GROUPROTATION> Rotating group NH2 by   -0.7567888158635849     
 GROUPROTATION> Rotating group CH2CH32 by    -7.401423581375539     
 GROUPROTATION> Rotating group 2CH2CH3 by     64.51087630933077     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.4516393455015     
Qu       3086 E=      -63.7653167745 steps=  223 RMS= 0.99432E-04 Markov E=    -66.07817435     t=      427.7
 GROUPROTATION> Rotating group NH2 by     145.4293399543614     
 GROUPROTATION> Rotating group CH2CH32 by    -149.5010107521035     
Qu       3087 E=      -68.3789792557 steps=  221 RMS= 0.56969E-04 Markov E=    -66.07817435     t=      427.9
 GROUPROTATION> Rotating group COO by    -144.8596674927476     
 GROUPROTATION> Rotating group AMIDE by     68.58246417077747     
 GROUPROTATION> Rotating group CH2CH32 by     91.21209894107928     
Qu       3088 E=      -67.2887567429 steps=  242 RMS= 0.95372E-04 Markov E=    -68.37897926     t=      428.0
 GROUPROTATION> Rotating group COO by    -167.4647968557800     
 GROUPROTATION> Rotating group CH2CH31 by    -167.1375483026042     
 GROUPROTATION> Rotating group CH2CH32 by     174.6952389996438     
 GROUPROTATION> Rotating group O2CH2CH3 by     78.47621909805699     
Qu       3089 E=      -66.0394695247 steps=  296 RMS= 0.48022E-04 Markov E=    -67.28875674     t=      428.2
 GROUPROTATION> Rotating group COO by    -17.43476678194520     
 GROUPROTATION> Rotating group O2CH2CH3 by     128.4247717116328     
Qu       3090 E=      -65.3241907269 steps=  234 RMS= 0.58479E-04 Markov E=    -66.03946952     t=      428.3
 GROUPROTATION> Rotating group COO by    -58.01516197701162     
 GROUPROTATION> Rotating group AMIDE by     89.97625439229931     
Qu       3091 E=      -65.3241907270 steps=  276 RMS= 0.61419E-04 Markov E=    -65.32419073     t=      428.4
 GROUPROTATION> Rotating group COO by     95.31297576126701     
 GROUPROTATION> Rotating group CH2CH31 by     115.2952162661197     
Qu       3092 E=      -66.2238698948 steps=  222 RMS= 0.34548E-04 Markov E=    -65.32419073     t=      428.6
 GROUPROTATION> Rotating group COO by    -4.548079935368563     
 GROUPROTATION> Rotating group NH2 by    -145.5419474294110     
 GROUPROTATION> Rotating group AMIDE by    -174.5326696958540     
Qu       3093 E=      -61.8478007267 steps=  223 RMS= 0.66194E-04 Markov E=    -66.22386989     t=      428.7
 GROUPROTATION> Rotating group COO by    -155.3408135088688     
 GROUPROTATION> Rotating group CH2CH31 by     45.87118861689685     
Qu       3094 E=      -66.2238706962 steps=  218 RMS= 0.82482E-04 Markov E=    -66.22386989     t=      428.8
 GROUPROTATION> Rotating group COO by     57.08238707879239     
 GROUPROTATION> Rotating group NH2 by    -30.24886902032592     
 GROUPROTATION> Rotating group CH2CH31 by     120.3256171360762     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.90742095239000     
Qu       3095 E=      -63.5922028227 steps=  257 RMS= 0.95536E-04 Markov E=    -66.22387070     t=      429.0
 GROUPROTATION> Rotating group COO by     167.2417140349490     
 GROUPROTATION> Rotating group NH2 by    -136.5326770801540     
 GROUPROTATION> Rotating group AMIDE by     62.54970220442698     
 GROUPROTATION> Rotating group CH2CH32 by     146.4828509133558     
Qu       3096 E=      -63.8050055425 steps=  263 RMS= 0.96927E-04 Markov E=    -66.22387070     t=      429.1
 GROUPROTATION> Rotating group COO by     101.1312608806924     
 GROUPROTATION> Rotating group AMIDE by   -0.9194749172444362     
 GROUPROTATION> Rotating group O2CH2CH3 by    -133.8269094066757     
Qu       3097 E=      -67.3979665076 steps=  238 RMS= 0.74881E-04 Markov E=    -66.22387070     t=      429.2
 GROUPROTATION> Rotating group AMIDE by     108.0226947547125     
 GROUPROTATION> Rotating group CH2CH32 by     74.90586957715092     
 GROUPROTATION> Rotating group 2CH2CH3 by    -49.14686435408301     
Qu       3098 E=      -64.3977035298 steps=  254 RMS= 0.75496E-04 Markov E=    -67.39796651     t=      429.4
 GROUPROTATION> Rotating group NH2 by    -45.77146855829604     
 GROUPROTATION> Rotating group AMIDE by     19.94106296981219     
Qu       3099 E=      -67.3979665083 steps=  215 RMS= 0.68864E-04 Markov E=    -67.39796651     t=      429.5
 GROUPROTATION> Rotating group COO by     61.80230141237422     
 GROUPROTATION> Rotating group NH2 by     126.6100387119709     
Qu       3100 E=      -66.7964186920 steps=  207 RMS= 0.92376E-04 Markov E=    -67.39796651     t=      429.6
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     63.56831742078516     
 GROUPROTATION> Rotating group NH2 by     80.55017936456068     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.1743006441425     
Qu       3101 E=      -65.6762864772 steps=  289 RMS= 0.86093E-04 Markov E=    -66.79641869     t=      429.8
 GROUPROTATION> Rotating group COO by    -19.51024413779480     
 GROUPROTATION> Rotating group NH2 by     160.9415108859016     
 GROUPROTATION> Rotating group AMIDE by    -50.26864311848573     
 GROUPROTATION> Rotating group CH2CH31 by    -38.54646077061489     
Qu       3102 E=      -66.7792599480 steps=  220 RMS= 0.66794E-04 Markov E=    -65.67628648     t=      429.9
 GROUPROTATION> Rotating group NH2 by     109.2302776721109     
 GROUPROTATION> Rotating group AMIDE by    -1.645418436787005     
 GROUPROTATION> Rotating group CH2CH31 by    -34.56118046147548     
 GROUPROTATION> Rotating group 2CH2CH3 by     167.4298343119169     
Qu       3103 E=      -61.6618753862 steps=  303 RMS= 0.66595E-04 Markov E=    -66.77925995     t=      430.1
 GROUPROTATION> Rotating group NH2 by     101.8439160493792     
 GROUPROTATION> Rotating group AMIDE by     106.0700064360043     
 GROUPROTATION> Rotating group CH2CH31 by     46.60055259638394     
 GROUPROTATION> Rotating group CH2CH32 by    -105.9937157898944     
Qu       3104 E=      -66.0157137126 steps=  265 RMS= 0.90991E-04 Markov E=    -66.77925995     t=      430.3
 GROUPROTATION> Rotating group COO by     132.4233559470255     
 GROUPROTATION> Rotating group AMIDE by    -21.93396892203159     
 GROUPROTATION> Rotating group CH2CH31 by    -134.3600438082826     
 GROUPROTATION> Rotating group CH2CH32 by     68.41806181536796     
 GROUPROTATION> Rotating group 2CH2CH3 by     70.39620787677377     
Qu       3105 E=      -64.6215807632 steps=  340 RMS= 0.77085E-04 Markov E=    -66.01571371     t=      430.5
 GROUPROTATION> Rotating group COO by     163.2885734608927     
 GROUPROTATION> Rotating group CH2CH31 by    -142.6033097097119     
Qu       3106 E=      -64.3637532968 steps=  241 RMS= 0.61380E-04 Markov E=    -66.01571371     t=      430.6
 GROUPROTATION> Rotating group COO by     3.888714426871793     
 GROUPROTATION> Rotating group AMIDE by    -34.80917232640769     
 GROUPROTATION> Rotating group CH2CH32 by     33.26676932253874     
Qu       3107 E=      -66.0157138312 steps=  222 RMS= 0.92402E-04 Markov E=    -66.01571371     t=      430.7
 GROUPROTATION> Rotating group NH2 by     68.86726042627822     
 GROUPROTATION> Rotating group CH2CH31 by     100.1504846157224     
 GROUPROTATION> Rotating group 2CH2CH3 by    -145.2629858964755     
Qu       3108 E=      -61.9856928019 steps=  264 RMS= 0.46820E-04 Markov E=    -66.01571383     t=      430.9
 GROUPROTATION> Rotating group NH2 by    -96.44822477140977     
 GROUPROTATION> Rotating group CH2CH32 by    -134.6933348656612     
 GROUPROTATION> Rotating group O2CH2CH3 by    -78.70480031440763     
Qu       3109 E=      -61.8790996291 steps=  219 RMS= 0.96961E-04 Markov E=    -66.01571383     t=      431.0
 GROUPROTATION> Rotating group COO by    -99.68264070492623     
 GROUPROTATION> Rotating group 2CH2CH3 by    -33.98940311860223     
Qu       3110 E=      -66.0157139212 steps=  230 RMS= 0.83490E-04 Markov E=    -66.01571383     t=      431.1
 GROUPROTATION> Rotating group AMIDE by     91.48514892687177     
Qu       3111 E=      -66.0157140530 steps=  252 RMS= 0.62310E-04 Markov E=    -66.01571392     t=      431.3
 GROUPROTATION> Rotating group NH2 by     115.8616935439997     
 GROUPROTATION> Rotating group CH2CH31 by    -69.09190248482427     
 GROUPROTATION> Rotating group CH2CH32 by     75.30353466710999     
Qu       3112 E=      -65.6778335391 steps=  251 RMS= 0.67598E-04 Markov E=    -66.01571405     t=      431.4
 GROUPROTATION> Rotating group NH2 by    -113.9812591683561     
 GROUPROTATION> Rotating group AMIDE by    -152.4616940428386     
Qu       3113 E=      -64.6455799681 steps=  215 RMS= 0.97746E-04 Markov E=    -65.67783354     t=      431.5
 GROUPROTATION> Rotating group NH2 by     17.39742007904078     
Qu       3114 E=      -64.6455799555 steps=  180 RMS= 0.73768E-04 Markov E=    -64.64557997     t=      431.6
 GROUPROTATION> Rotating group COO by     138.5187648170131     
 GROUPROTATION> Rotating group AMIDE by    -163.0126853772408     
 GROUPROTATION> Rotating group CH2CH31 by    -62.30893318190675     
Qu       3115 E=      -64.6721273243 steps=  240 RMS= 0.80719E-04 Markov E=    -64.64557996     t=      431.8
 GROUPROTATION> Rotating group COO by    -118.7936696841479     
 GROUPROTATION> Rotating group CH2CH31 by     48.23925327948602     
 GROUPROTATION> Rotating group CH2CH32 by    -68.91017050625076     
Qu       3116 E=      -64.6721276016 steps=  248 RMS= 0.82193E-04 Markov E=    -64.67212732     t=      431.9
 GROUPROTATION> Rotating group COO by    -58.07154101709402     
 GROUPROTATION> Rotating group CH2CH32 by     178.8174225288747     
Qu       3117 E=      -66.7417251618 steps=  232 RMS= 0.94994E-04 Markov E=    -64.67212760     t=      432.0
Qu       3118 E=      -66.7417251618 steps=    0 RMS= 0.94994E-04 Markov E=    -66.74172516     t=      432.0
 GROUPROTATION> Rotating group COO by     107.0832759133735     
 GROUPROTATION> Rotating group NH2 by     13.94149955507183     
 GROUPROTATION> Rotating group AMIDE by     106.4559752192067     
 GROUPROTATION> Rotating group CH2CH31 by    -175.9666646817765     
 GROUPROTATION> Rotating group CH2CH32 by    -18.44283632622479     
 GROUPROTATION> Rotating group 2CH2CH3 by    -173.7200060341213     
Qu       3119 E=      -60.8842074339 steps=  265 RMS= 0.55806E-04 Markov E=    -66.74172516     t=      432.2
 GROUPROTATION> Rotating group NH2 by     41.97193625927761     
 GROUPROTATION> Rotating group 2CH2CH3 by     150.5101744036880     
 GROUPROTATION> Rotating group O2CH2CH3 by     73.06235993168684     
Qu       3120 E=      -65.2902155967 steps=  238 RMS= 0.53557E-04 Markov E=    -66.74172516     t=      432.3
 GROUPROTATION> Rotating group COO by    -53.83950683464770     
 GROUPROTATION> Rotating group NH2 by    -177.2500458700199     
 GROUPROTATION> Rotating group CH2CH31 by     2.838713418253680     
 GROUPROTATION> Rotating group CH2CH32 by     101.1341368907001     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.1572258910245     
Qu       3121 E=      -56.8384885188 steps=  302 RMS= 0.78843E-04 Markov E=    -66.74172516     t=      432.5
 GROUPROTATION> Rotating group NH2 by     16.78381429615422     
 GROUPROTATION> Rotating group CH2CH32 by     147.1139476877532     
Qu       3122 E=      -64.6721275443 steps=  220 RMS= 0.79818E-04 Markov E=    -66.74172516     t=      432.6
 GROUPROTATION> Rotating group AMIDE by     160.4579381457914     
 GROUPROTATION> Rotating group CH2CH31 by    -112.8429211001711     
 GROUPROTATION> Rotating group CH2CH32 by     144.4745308295769     
Qu       3123 E=      -64.5087495300 steps=  248 RMS= 0.72833E-04 Markov E=    -66.74172516     t=      432.7
 GROUPROTATION> Rotating group NH2 by     81.40209577239436     
 GROUPROTATION> Rotating group CH2CH31 by    -22.40115722302715     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.61516473318470     
 GROUPROTATION> Rotating group O2CH2CH3 by    -16.84559648535947     
Qu       3124 E=      -61.9856935295 steps=  271 RMS= 0.91520E-04 Markov E=    -66.74172516     t=      432.9
 GROUPROTATION> Rotating group COO by     164.8314838861187     
 GROUPROTATION> Rotating group NH2 by     26.49021983092114     
 GROUPROTATION> Rotating group CH2CH31 by    -167.5259785868044     
 GROUPROTATION> Rotating group 2CH2CH3 by     170.8406897967506     
 GROUPROTATION> Rotating group O2CH2CH3 by    -2.332777993071775     
Qu       3125 E=      -60.8842074318 steps=  232 RMS= 0.89053E-04 Markov E=    -66.74172516     t=      433.0
 GROUPROTATION> Rotating group COO by    -162.5844586838805     
 GROUPROTATION> Rotating group NH2 by     72.27445892856149     
Qu       3126 E=      -66.0781731146 steps=  218 RMS= 0.84456E-04 Markov E=    -66.74172516     t=      433.1
 GROUPROTATION> Rotating group COO by     48.52640885888986     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.821241697964255     
Qu       3127 E=      -66.7417251546 steps=  220 RMS= 0.31405E-04 Markov E=    -66.74172516     t=      433.3
 GROUPROTATION> Rotating group AMIDE by     121.2278345144238     
 GROUPROTATION> Rotating group CH2CH32 by     126.4963064181262     
 GROUPROTATION> Rotating group 2CH2CH3 by     35.52178023224258     
Qu       3128 E=      -63.0002980369 steps=  264 RMS= 0.98972E-04 Markov E=    -66.74172515     t=      433.4
 GROUPROTATION> Rotating group COO by     144.0467340316649     
 GROUPROTATION> Rotating group NH2 by     17.45991721068147     
 GROUPROTATION> Rotating group AMIDE by    -9.397877407010338     
 GROUPROTATION> Rotating group 2CH2CH3 by     93.60560801303899     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.4575481991893     
Qu       3129 E=      -64.2881928104 steps=  242 RMS= 0.72904E-04 Markov E=    -66.74172515     t=      433.5
 GROUPROTATION> Rotating group COO by     39.97903899921950     
 GROUPROTATION> Rotating group NH2 by    -103.1450454303358     
 GROUPROTATION> Rotating group CH2CH32 by    -8.625604919770664     
Qu       3130 E=      -67.2887572003 steps=  233 RMS= 0.66807E-04 Markov E=    -66.74172515     t=      433.7
 GROUPROTATION> Rotating group NH2 by    -88.36341760019485     
 GROUPROTATION> Rotating group CH2CH32 by     43.17013641685445     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.51369028464509     
 GROUPROTATION> Rotating group O2CH2CH3 by     61.60197511315418     
Qu       3131 E=      -64.7567028376 steps=  260 RMS= 0.84550E-04 Markov E=    -67.28875720     t=      433.8
 GROUPROTATION> Rotating group NH2 by    -157.7507510097634     
 GROUPROTATION> Rotating group AMIDE by    -109.6664205322162     
Qu       3132 E=      -63.8848405136 steps=  224 RMS= 0.24716E-04 Markov E=    -67.28875720     t=      433.9
 GROUPROTATION> Rotating group COO by     18.75643185621864     
 GROUPROTATION> Rotating group CH2CH31 by     6.689545306969356     
 GROUPROTATION> Rotating group CH2CH32 by    -13.14870023531250     
 GROUPROTATION> Rotating group 2CH2CH3 by     26.59168594374343     
Qu       3133 E=      -63.8848405135 steps=  223 RMS= 0.45026E-04 Markov E=    -63.88484051     t=      434.1
 GROUPROTATION> Rotating group COO by    -134.4536813991583     
 GROUPROTATION> Rotating group NH2 by    -77.06448992409081     
 GROUPROTATION> Rotating group O2CH2CH3 by     124.3460298080962     
Qu       3134 E=      -63.6088824105 steps=  265 RMS= 0.72547E-04 Markov E=    -63.88484051     t=      434.2
 GROUPROTATION> Rotating group COO by    -164.1011189539595     
 GROUPROTATION> Rotating group CH2CH31 by    -6.623279419815968     
 GROUPROTATION> Rotating group CH2CH32 by    -80.66191389485185     
Qu       3135 E=      -63.6845028991 steps=  226 RMS= 0.80477E-04 Markov E=    -63.60888241     t=      434.3
 GROUPROTATION> Rotating group NH2 by    -12.64760351155873     
 GROUPROTATION> Rotating group AMIDE by     78.96517164348244     
 GROUPROTATION> Rotating group 2CH2CH3 by    -104.7836975865217     
Qu       3136 E=      -67.7948993489 steps=  290 RMS= 0.99648E-04 Markov E=    -63.68450290     t=      434.5
 GROUPROTATION> Rotating group NH2 by     71.37777055301997     
 GROUPROTATION> Rotating group CH2CH31 by    -16.10514008748348     
 GROUPROTATION> Rotating group 2CH2CH3 by    -29.76467129738855     
 GROUPROTATION> Rotating group O2CH2CH3 by    -175.9500805196992     
Qu       3137 E=      -64.6758860620 steps=  236 RMS= 0.88841E-04 Markov E=    -67.79489935     t=      434.6
 GROUPROTATION> Rotating group COO by    -123.1073107242393     
 GROUPROTATION> Rotating group NH2 by    -140.8284809828885     
 GROUPROTATION> Rotating group CH2CH31 by     144.3215823040204     
 GROUPROTATION> Rotating group CH2CH32 by     51.72557288323542     
Qu       3138 E=      -67.5682013445 steps=  238 RMS= 0.81871E-04 Markov E=    -67.79489935     t=      434.8
 GROUPROTATION> Rotating group COO by    -172.5604706384242     
 GROUPROTATION> Rotating group NH2 by    -5.951092117796708     
 GROUPROTATION> Rotating group CH2CH31 by     64.83085415260949     
 GROUPROTATION> Rotating group CH2CH32 by     64.08881302502709     
Qu       3139 E=      -64.3637530335 steps=  250 RMS= 0.64048E-04 Markov E=    -67.79489935     t=      434.9
 GROUPROTATION> Rotating group COO by    -120.0898769534505     
 GROUPROTATION> Rotating group CH2CH31 by    -33.02387921585591     
 GROUPROTATION> Rotating group CH2CH32 by    -162.0547389193260     
Qu       3140 E=      -64.5452267881 steps=  227 RMS= 0.47476E-04 Markov E=    -67.79489935     t=      435.0
 GROUPROTATION> Rotating group COO by    -12.40668939839379     
 GROUPROTATION> Rotating group NH2 by    -162.4601563135988     
 GROUPROTATION> Rotating group CH2CH31 by     148.1823111761205     
Qu       3141 E=      -67.5682014383 steps=  216 RMS= 0.62335E-04 Markov E=    -67.79489935     t=      435.2
 GROUPROTATION> Rotating group NH2 by     51.64497918005404     
 GROUPROTATION> Rotating group CH2CH31 by     33.62137222607368     
 GROUPROTATION> Rotating group CH2CH32 by    -29.75121221890399     
 GROUPROTATION> Rotating group 2CH2CH3 by     44.42623066117168     
Qu       3142 E=      -67.5682017803 steps=  248 RMS= 0.72446E-04 Markov E=    -67.56820144     t=      435.3
 GROUPROTATION> Rotating group NH2 by     90.75772803085677     
 GROUPROTATION> Rotating group AMIDE by    -105.7003895424118     
 GROUPROTATION> Rotating group CH2CH32 by     25.56873239069693     
Qu       3143 E=      -65.3106664390 steps=  224 RMS= 0.86687E-04 Markov E=    -67.56820178     t=      435.4
 GROUPROTATION> Rotating group COO by     99.50190036806087     
 GROUPROTATION> Rotating group NH2 by    -39.75625780722918     
 GROUPROTATION> Rotating group AMIDE by    -120.3766017037043     
 GROUPROTATION> Rotating group CH2CH31 by     143.8263335128229     
 GROUPROTATION> Rotating group 2CH2CH3 by    -26.37158422625424     
Qu       3144 E=      -65.1370375811 steps=  252 RMS= 0.94003E-04 Markov E=    -67.56820178     t=      435.6
 GROUPROTATION> Rotating group COO by    -133.9858023583844     
 GROUPROTATION> Rotating group CH2CH31 by     134.4146537650493     
 GROUPROTATION> Rotating group CH2CH32 by     178.4823717118562     
Qu       3145 E=      -66.7792600426 steps=  245 RMS= 0.78472E-04 Markov E=    -67.56820178     t=      435.7
 GROUPROTATION> Rotating group COO by    -2.316403984751016     
 GROUPROTATION> Rotating group NH2 by    -20.34966495497686     
 GROUPROTATION> Rotating group CH2CH31 by     116.7721569589447     
 GROUPROTATION> Rotating group CH2CH32 by    -66.76642516038869     
Qu       3146 E=      -66.7792603987 steps=  234 RMS= 0.61021E-04 Markov E=    -67.56820178     t=      435.8
 GROUPROTATION> Rotating group NH2 by    -54.35079652397962     
 GROUPROTATION> Rotating group 2CH2CH3 by    -103.7656741208231     
Qu       3147 E=      -64.8377580833 steps=  223 RMS= 0.58905E-04 Markov E=    -67.56820178     t=      435.9
 GROUPROTATION> Rotating group COO by     129.6149023108121     
 GROUPROTATION> Rotating group NH2 by     127.9832367994163     
 GROUPROTATION> Rotating group CH2CH31 by    -142.3780831196394     
 GROUPROTATION> Rotating group CH2CH32 by     89.29311611726676     
Qu       3148 E=      -66.7417248861 steps=  229 RMS= 0.84972E-04 Markov E=    -67.56820178     t=      436.1
 GROUPROTATION> Rotating group COO by    -158.5987898908275     
 GROUPROTATION> Rotating group AMIDE by   -0.5113387787694279     
 GROUPROTATION> Rotating group O2CH2CH3 by    -147.1251114432977     
Qu       3149 E=      -63.9949488942 steps=  221 RMS= 0.23839E-04 Markov E=    -66.74172489     t=      436.2
 GROUPROTATION> Rotating group COO by    -63.28874466887702     
 GROUPROTATION> Rotating group CH2CH31 by     16.87638307435744     
 GROUPROTATION> Rotating group 2CH2CH3 by    -71.26698227675760     
Qu       3150 E=      -66.7417248868 steps=  276 RMS= 0.87330E-04 Markov E=    -66.74172489     t=      436.3
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     143.8963404851556     
 GROUPROTATION> Rotating group CH2CH31 by     82.16895409179118     
 GROUPROTATION> Rotating group CH2CH32 by    -44.83739148781478     
 GROUPROTATION> Rotating group O2CH2CH3 by    -141.0308515760008     
Qu       3151 E=      -62.9669898247 steps=  241 RMS= 0.97172E-04 Markov E=    -66.74172489     t=      436.5
 GROUPROTATION> Rotating group NH2 by     80.07063811542739     
Qu       3152 E=      -66.0781738729 steps=  217 RMS= 0.82985E-04 Markov E=    -66.74172489     t=      436.6
 GROUPROTATION> Rotating group AMIDE by     162.9772920533539     
 GROUPROTATION> Rotating group CH2CH32 by     89.39860541023995     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.77783837877239     
Qu       3153 E=      -61.2190370274 steps=  271 RMS= 0.77246E-04 Markov E=    -66.07817387     t=      436.8
 GROUPROTATION> Rotating group COO by    -101.7309168885473     
 GROUPROTATION> Rotating group AMIDE by    -117.7869677255777     
Qu       3154 E=      -63.8848405127 steps=  244 RMS= 0.77213E-04 Markov E=    -66.07817387     t=      436.9
 GROUPROTATION> Rotating group NH2 by     71.72124682001571     
 GROUPROTATION> Rotating group CH2CH32 by    -67.26182811577431     
Qu       3155 E=      -68.3789789408 steps=  235 RMS= 0.28466E-04 Markov E=    -66.07817387     t=      437.0
 GROUPROTATION> Rotating group COO by     16.20473310382932     
 GROUPROTATION> Rotating group NH2 by     86.06803457476028     
 GROUPROTATION> Rotating group AMIDE by    -42.63440560067122     
Qu       3156 E=      -67.7948991224 steps=  236 RMS= 0.92449E-04 Markov E=    -68.37897894     t=      437.2
 GROUPROTATION> Rotating group COO by     151.3280129620890     
 GROUPROTATION> Rotating group AMIDE by     21.26221504649202     
 GROUPROTATION> Rotating group O2CH2CH3 by    -78.03950422946991     
Qu       3157 E=      -68.3789792755 steps=  277 RMS= 0.53832E-04 Markov E=    -68.37897894     t=      437.3
 GROUPROTATION> Rotating group COO by    -91.69545099244387     
 GROUPROTATION> Rotating group NH2 by    -164.1685057597673     
 GROUPROTATION> Rotating group AMIDE by    -130.1701950709966     
 GROUPROTATION> Rotating group CH2CH32 by     60.05068081146571     
 GROUPROTATION> Rotating group O2CH2CH3 by    -145.3588058789369     
Qu       3158 E=      -60.9069441202 steps=  307 RMS= 0.38032E-04 Markov E=    -68.37897928     t=      437.5
 GROUPROTATION> Rotating group NH2 by     127.9803537027523     
 GROUPROTATION> Rotating group O2CH2CH3 by     25.26765040512286     
Qu       3159 E=      -67.7948991088 steps=  215 RMS= 0.98082E-04 Markov E=    -68.37897928     t=      437.6
 GROUPROTATION> Rotating group COO by     100.0967974161941     
 GROUPROTATION> Rotating group NH2 by     148.9974438348841     
 GROUPROTATION> Rotating group AMIDE by    -173.5020173574748     
 GROUPROTATION> Rotating group 2CH2CH3 by    -123.7829681946386     
Qu       3160 E=      -61.0695328225 steps=  221 RMS= 0.74770E-04 Markov E=    -68.37897928     t=      437.7
 GROUPROTATION> Rotating group CH2CH32 by     145.6905781412928     
 GROUPROTATION> Rotating group 2CH2CH3 by     55.00750808040168     
 GROUPROTATION> Rotating group O2CH2CH3 by    -62.98366483587412     
Qu       3161 E=      -67.2887572009 steps=  326 RMS= 0.40598E-04 Markov E=    -68.37897928     t=      437.9
 GROUPROTATION> Rotating group COO by    -125.8813272151556     
 GROUPROTATION> Rotating group NH2 by     84.08029329262102     
 GROUPROTATION> Rotating group CH2CH31 by     33.34015100850813     
 GROUPROTATION> Rotating group 2CH2CH3 by     80.52599892637816     
Qu       3162 E=      -65.4411444851 steps=  266 RMS= 0.92740E-04 Markov E=    -67.28875720     t=      438.1
 GROUPROTATION> Rotating group COO by     152.6265682783997     
 GROUPROTATION> Rotating group NH2 by     91.27128608501641     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.8390468696639     
Qu       3163 E=      -63.9949487072 steps=  279 RMS= 0.93812E-04 Markov E=    -67.28875720     t=      438.2
 GROUPROTATION> Rotating group NH2 by    -52.21401668667802     
 GROUPROTATION> Rotating group AMIDE by     136.3083599843705     
 GROUPROTATION> Rotating group 2CH2CH3 by    -175.9406565896247     
Qu       3164 E=      -64.7567028396 steps=  338 RMS= 0.37239E-04 Markov E=    -67.28875720     t=      438.4
 GROUPROTATION> Rotating group CH2CH31 by    -145.7391903756742     
 GROUPROTATION> Rotating group CH2CH32 by     91.61640303761332     
 GROUPROTATION> Rotating group 2CH2CH3 by     61.34203069217634     
Qu       3165 E=      -66.7792603980 steps=  245 RMS= 0.77816E-04 Markov E=    -67.28875720     t=      438.6
 GROUPROTATION> Rotating group COO by    -80.66572641127928     
Qu       3166 E=      -67.2887572007 steps=  230 RMS= 0.45925E-04 Markov E=    -67.28875720     t=      438.7
 GROUPROTATION> Rotating group CH2CH31 by     62.73930776380219     
 GROUPROTATION> Rotating group CH2CH32 by     118.2883906072481     
Qu       3167 E=      -66.9138847705 steps=  237 RMS= 0.88026E-04 Markov E=    -67.28875720     t=      438.8
 GROUPROTATION> Rotating group COO by    -109.9083420530275     
 GROUPROTATION> Rotating group NH2 by     111.2255942770332     
 GROUPROTATION> Rotating group CH2CH31 by     154.5146427203076     
Qu       3168 E=      -64.6215804858 steps=  247 RMS= 0.57177E-04 Markov E=    -67.28875720     t=      439.0
 GROUPROTATION> Rotating group COO by     21.67634829037889     
 GROUPROTATION> Rotating group NH2 by     132.6058968485720     
 GROUPROTATION> Rotating group CH2CH31 by    -152.8207602073796     
Qu       3169 E=      -66.0157141000 steps=  256 RMS= 0.66756E-04 Markov E=    -67.28875720     t=      439.1
 GROUPROTATION> Rotating group COO by     86.06920805054834     
 GROUPROTATION> Rotating group AMIDE by     170.4674437294165     
 GROUPROTATION> Rotating group CH2CH32 by     143.3784455729629     
 GROUPROTATION> Rotating group O2CH2CH3 by    -107.9757659099296     
Qu       3170 E=      -63.2170097062 steps=  232 RMS= 0.85406E-04 Markov E=    -66.01571410     t=      439.2
 GROUPROTATION> Rotating group COO by     60.00666910270739     
 GROUPROTATION> Rotating group NH2 by    -62.31018551818502     
 GROUPROTATION> Rotating group O2CH2CH3 by     86.61335496996118     
Qu       3171 E=      -66.8360690177 steps=  247 RMS= 0.76086E-04 Markov E=    -66.01571410     t=      439.4
 GROUPROTATION> Rotating group CH2CH31 by    -162.0951723545805     
 GROUPROTATION> Rotating group CH2CH32 by    -18.27219197308725     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.36038152981921     
Qu       3172 E=      -62.8347522346 steps=  246 RMS= 0.58252E-04 Markov E=    -66.83606902     t=      439.5
 GROUPROTATION> Rotating group COO by     159.0406343315150     
 GROUPROTATION> Rotating group NH2 by    -98.55644816616582     
 GROUPROTATION> Rotating group CH2CH31 by    -127.4236048239036     
Qu       3173 E=      -63.2121273423 steps=  244 RMS= 0.60295E-04 Markov E=    -66.83606902     t=      439.6
 GROUPROTATION> Rotating group COO by     41.31662997980848     
 GROUPROTATION> Rotating group O2CH2CH3 by    -144.9644277870722     
Qu       3174 E=      -63.9648960115 steps=  233 RMS= 0.54089E-04 Markov E=    -66.83606902     t=      439.8
 GROUPROTATION> Rotating group COO by    -116.0728466036274     
 GROUPROTATION> Rotating group NH2 by    -148.5222457796556     
 GROUPROTATION> Rotating group CH2CH32 by     137.4926497645882     
Qu       3175 E=      -66.2312661654 steps=  223 RMS= 0.55062E-04 Markov E=    -66.83606902     t=      439.9
 GROUPROTATION> Rotating group COO by     85.28405473050377     
 GROUPROTATION> Rotating group CH2CH31 by    -171.0113424070119     
Qu       3176 E=      -64.9982469162 steps=  272 RMS= 0.63265E-04 Markov E=    -66.23126617     t=      440.1
 GROUPROTATION> Rotating group COO by     173.3511863007670     
 GROUPROTATION> Rotating group NH2 by     1.524847425764673     
 GROUPROTATION> Rotating group CH2CH31 by     59.70669074010121     
 GROUPROTATION> Rotating group O2CH2CH3 by    -51.38084086744534     
Qu       3177 E=      -66.2312665884 steps=  249 RMS= 0.99643E-04 Markov E=    -66.23126617     t=      440.2
 GROUPROTATION> Rotating group COO by     19.46365266698798     
 GROUPROTATION> Rotating group CH2CH31 by     144.2547430678284     
 GROUPROTATION> Rotating group 2CH2CH3 by    -40.57184342697545     
Qu       3178 E=      -62.7461284620 steps=  263 RMS= 0.43922E-04 Markov E=    -66.23126659     t=      440.3
 GROUPROTATION> Rotating group AMIDE by    -123.2004826327054     
 GROUPROTATION> Rotating group 2CH2CH3 by    -153.2170117621463     
 GROUPROTATION> Rotating group O2CH2CH3 by     16.32235321578068     
Qu       3179 E=      -62.1349363701 steps=  258 RMS= 0.81457E-04 Markov E=    -66.23126659     t=      440.5
 GROUPROTATION> Rotating group COO by    -65.58517411253838     
 GROUPROTATION> Rotating group NH2 by    -70.91262274255493     
 GROUPROTATION> Rotating group AMIDE by     32.42708357824972     
 GROUPROTATION> Rotating group O2CH2CH3 by    -65.05389092336296     
Qu       3180 E=      -62.4234118917 steps=  252 RMS= 0.25477E-04 Markov E=    -62.13493637     t=      440.6
 GROUPROTATION> Rotating group COO by     99.59074673018588     
 GROUPROTATION> Rotating group AMIDE by    -128.6244516586415     
Qu       3181 E=      -64.4338668893 steps=  287 RMS= 0.91579E-04 Markov E=    -62.42341189     t=      440.8
 GROUPROTATION> Rotating group COO by     82.24566785135721     
 GROUPROTATION> Rotating group NH2 by     150.4138631332681     
 GROUPROTATION> Rotating group CH2CH31 by     95.57476727758970     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.5003717346998     
Qu       3182 E=      -66.2312659782 steps=  231 RMS= 0.81063E-04 Markov E=    -64.43386689     t=      440.9
Qu       3183 E=      -66.2312659782 steps=    0 RMS= 0.81063E-04 Markov E=    -66.23126598     t=      440.9
 GROUPROTATION> Rotating group COO by     148.7839271506168     
Qu       3184 E=      -66.2312667384 steps=  210 RMS= 0.28822E-04 Markov E=    -66.23126598     t=      441.0
 GROUPROTATION> Rotating group COO by     145.8192834093187     
 GROUPROTATION> Rotating group NH2 by     33.74538197846323     
 GROUPROTATION> Rotating group AMIDE by    -54.82989702835675     
 GROUPROTATION> Rotating group CH2CH31 by     153.7386534682939     
 GROUPROTATION> Rotating group 2CH2CH3 by    -109.2270682462354     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.87525783274497     
Qu       3185 E=      -65.2359959466 steps=  250 RMS= 0.90501E-04 Markov E=    -66.23126674     t=      441.2
 GROUPROTATION> Rotating group NH2 by     9.987611871329163     
 GROUPROTATION> Rotating group O2CH2CH3 by    -34.92941792092100     
Qu       3186 E=      -66.2312667188 steps=  243 RMS= 0.80864E-04 Markov E=    -66.23126674     t=      441.3
 GROUPROTATION> Rotating group COO by     108.5983829848013     
 GROUPROTATION> Rotating group AMIDE by     35.35849053167998     
Qu       3187 E=      -66.2312661648 steps=  234 RMS= 0.52933E-04 Markov E=    -66.23126672     t=      441.4
 GROUPROTATION> Rotating group COO by    -119.7957245642080     
 GROUPROTATION> Rotating group AMIDE by    -110.0062476704703     
 GROUPROTATION> Rotating group CH2CH32 by    -171.4646122833319     
Qu       3188 E=      -63.4042065950 steps=  245 RMS= 0.96734E-04 Markov E=    -66.23126616     t=      441.6
 GROUPROTATION> Rotating group COO by    -107.7127377156210     
 GROUPROTATION> Rotating group NH2 by    -145.1613311278638     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.34620833265306     
Qu       3189 E=      -66.7964192771 steps=  263 RMS= 0.70365E-04 Markov E=    -66.23126616     t=      441.7
 GROUPROTATION> Rotating group AMIDE by     170.5869985070786     
 GROUPROTATION> Rotating group CH2CH31 by    -30.30896574038229     
Qu       3190 E=      -65.0397020375 steps=  229 RMS= 0.43777E-04 Markov E=    -66.79641928     t=      441.9
 GROUPROTATION> Rotating group COO by    -128.8735415883739     
 GROUPROTATION> Rotating group NH2 by     127.7631037009131     
 GROUPROTATION> Rotating group CH2CH32 by    -37.87358965741401     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.5322630438007     
Qu       3191 E=      -61.8478006526 steps=  234 RMS= 0.94072E-04 Markov E=    -65.03970204     t=      442.0
 GROUPROTATION> Rotating group NH2 by     49.78139591699977     
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.21252170893600     
 GROUPROTATION> Rotating group O2CH2CH3 by     138.5688788350706     
Qu       3192 E=      -63.2170097863 steps=  217 RMS= 0.37788E-04 Markov E=    -65.03970204     t=      442.1
 GROUPROTATION> Rotating group COO by    -61.69852922239865     
 GROUPROTATION> Rotating group NH2 by     113.3579689394938     
 GROUPROTATION> Rotating group AMIDE by    -146.2677702723221     
 GROUPROTATION> Rotating group CH2CH32 by    -23.60574861371035     
Qu       3193 E=      -66.2312664528 steps=  234 RMS= 0.96048E-04 Markov E=    -65.03970204     t=      442.2
 GROUPROTATION> Rotating group NH2 by     33.51567182025828     
 GROUPROTATION> Rotating group AMIDE by    -10.85620520878174     
 GROUPROTATION> Rotating group CH2CH31 by     48.16794414919751     
Qu       3194 E=      -66.2312667626 steps=  236 RMS= 0.32214E-04 Markov E=    -66.23126645     t=      442.4
 GROUPROTATION> Rotating group NH2 by     72.29205409333179     
 GROUPROTATION> Rotating group CH2CH31 by     176.1156913338078     
Qu       3195 E=      -63.8609855828 steps=  255 RMS= 0.45177E-04 Markov E=    -66.23126676     t=      442.5
 GROUPROTATION> Rotating group COO by     138.8757779966228     
 GROUPROTATION> Rotating group 2CH2CH3 by    -154.8750480284688     
Qu       3196 E=      -65.2359959469 steps=  277 RMS= 0.73200E-04 Markov E=    -63.86098558     t=      442.7
 GROUPROTATION> Rotating group COO by    -143.6957816726467     
 GROUPROTATION> Rotating group NH2 by    -140.2735071459784     
 GROUPROTATION> Rotating group CH2CH32 by    -117.5628714198934     
Qu       3197 E=      -66.0781743486 steps=  230 RMS= 0.74694E-04 Markov E=    -65.23599595     t=      442.8
 GROUPROTATION> Rotating group NH2 by     113.0728067805702     
 GROUPROTATION> Rotating group CH2CH31 by    -127.9779604065504     
 GROUPROTATION> Rotating group 2CH2CH3 by    -44.49057406839204     
 GROUPROTATION> Rotating group O2CH2CH3 by    -176.9551050217142     
Qu       3198 E=      -62.7981156899 steps=  238 RMS= 0.51895E-04 Markov E=    -66.07817435     t=      442.9
Qu       3199 E=      -66.0781743486 steps=    0 RMS= 0.74694E-04 Markov E=    -66.07817435     t=      442.9
 GROUPROTATION> Rotating group COO by    -42.81753201043463     
 GROUPROTATION> Rotating group NH2 by    -110.5120569647429     
 GROUPROTATION> Rotating group CH2CH31 by    -164.2107892616856     
 GROUPROTATION> Rotating group CH2CH32 by    -102.9814522391160     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.8515290612273     
Qu       3200 E=      -64.0034456104 steps=  199 RMS= 0.63029E-04 Markov E=    -66.07817435     t=      443.0
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     73.44062031777689     
 GROUPROTATION> Rotating group NH2 by     138.0447675152698     
 GROUPROTATION> Rotating group AMIDE by    -14.11856493314267     
 GROUPROTATION> Rotating group CH2CH32 by    -170.8312050137825     
Qu       3201 E=      -68.3789792746 steps=  251 RMS= 0.83930E-04 Markov E=    -66.07817435     t=      443.2
 GROUPROTATION> Rotating group COO by    -165.7401136348924     
 GROUPROTATION> Rotating group NH2 by    -114.8847868731479     
 GROUPROTATION> Rotating group CH2CH32 by     112.0108781378045     
 GROUPROTATION> Rotating group 2CH2CH3 by     19.21841258989705     
 GROUPROTATION> Rotating group O2CH2CH3 by     161.7727374500968     
Qu       3202 E=      -63.2302650759 steps=  218 RMS= 0.88324E-04 Markov E=    -68.37897927     t=      443.3
 GROUPROTATION> Rotating group NH2 by    -52.43277765838433     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.7696894583840     
Qu       3203 E=      -65.8365433025 steps=  281 RMS= 0.79181E-04 Markov E=    -68.37897927     t=      443.5
Qu       3204 E=      -68.3789792746 steps=    0 RMS= 0.83930E-04 Markov E=    -68.37897927     t=      443.5
 GROUPROTATION> Rotating group COO by    -12.95221550464952     
 GROUPROTATION> Rotating group NH2 by     172.3196597955765     
 GROUPROTATION> Rotating group CH2CH31 by     148.9116983794734     
 GROUPROTATION> Rotating group O2CH2CH3 by     169.2220988625268     
Qu       3205 E=      -64.8363343643 steps=  229 RMS= 0.84031E-04 Markov E=    -68.37897927     t=      443.6
 GROUPROTATION> Rotating group NH2 by     76.39396350028882     
 GROUPROTATION> Rotating group AMIDE by     24.80752190544107     
 GROUPROTATION> Rotating group CH2CH31 by    -77.93136689783442     
 GROUPROTATION> Rotating group CH2CH32 by    -178.7804941471375     
Qu       3206 E=      -66.3446719114 steps=  240 RMS= 0.89791E-04 Markov E=    -68.37897927     t=      443.8
 GROUPROTATION> Rotating group COO by     81.07460418387186     
 GROUPROTATION> Rotating group AMIDE by     96.29413327851289     
 GROUPROTATION> Rotating group CH2CH32 by     87.73285468165953     
Qu       3207 E=      -67.2887571285 steps=  278 RMS= 0.93924E-04 Markov E=    -68.37897927     t=      443.9
Qu       3208 E=      -68.3789792746 steps=    0 RMS= 0.83930E-04 Markov E=    -68.37897927     t=      443.9
 GROUPROTATION> Rotating group COO by    -137.9498411947070     
 GROUPROTATION> Rotating group NH2 by     155.7630158183818     
 GROUPROTATION> Rotating group CH2CH32 by    -121.1704462475808     
 GROUPROTATION> Rotating group O2CH2CH3 by     56.53385292295248     
Qu       3209 E=      -64.6721271388 steps=  253 RMS= 0.99605E-04 Markov E=    -68.37897927     t=      444.1
 GROUPROTATION> Rotating group COO by    -72.57051755539386     
 GROUPROTATION> Rotating group 2CH2CH3 by    -41.61429230439911     
 GROUPROTATION> Rotating group O2CH2CH3 by     59.13138005109972     
Qu       3210 E=      -68.3789792443 steps=  245 RMS= 0.62273E-04 Markov E=    -68.37897927     t=      444.2
 GROUPROTATION> Rotating group COO by    -38.11161439051457     
 GROUPROTATION> Rotating group NH2 by     90.38278105429703     
 GROUPROTATION> Rotating group CH2CH31 by    -104.4311648893365     
 GROUPROTATION> Rotating group CH2CH32 by     153.1336039608424     
Qu       3211 E=      -66.0157140158 steps=  237 RMS= 0.79009E-04 Markov E=    -68.37897924     t=      444.3
 GROUPROTATION> Rotating group AMIDE by    -84.11156078700158     
 GROUPROTATION> Rotating group CH2CH32 by     72.13596100323139     
 GROUPROTATION> Rotating group 2CH2CH3 by     41.43087659066541     
Qu       3212 E=      -64.9976996124 steps=  269 RMS= 0.45197E-04 Markov E=    -68.37897924     t=      444.5
 GROUPROTATION> Rotating group COO by    -83.88464150254886     
 GROUPROTATION> Rotating group NH2 by     76.53427206729445     
 GROUPROTATION> Rotating group CH2CH31 by    -39.32027883647507     
Qu       3213 E=      -67.7948994182 steps=  245 RMS= 0.47084E-04 Markov E=    -68.37897924     t=      444.6
 GROUPROTATION> Rotating group NH2 by    -26.24857173939804     
 GROUPROTATION> Rotating group CH2CH32 by    -155.5712845679581     
Qu       3214 E=      -64.5452271434 steps=  241 RMS= 0.79891E-04 Markov E=    -67.79489942     t=      444.7
 GROUPROTATION> Rotating group AMIDE by    -81.16433323445601     
Qu       3215 E=      -64.5452269413 steps=  246 RMS= 0.94738E-04 Markov E=    -64.54522714     t=      444.9
 GROUPROTATION> Rotating group CH2CH31 by     18.24448318678668     
Qu       3216 E=      -64.5452271455 steps=  220 RMS= 0.12739E-04 Markov E=    -64.54522694     t=      445.0
 GROUPROTATION> Rotating group COO by    -169.9747904314589     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.5217885417642     
Qu       3217 E=      -61.8569445242 steps=  283 RMS= 0.57723E-04 Markov E=    -64.54522715     t=      445.2
 GROUPROTATION> Rotating group COO by     151.4537023137798     
 GROUPROTATION> Rotating group NH2 by     166.6768313159823     
 GROUPROTATION> Rotating group CH2CH32 by    -149.2844768231141     
 GROUPROTATION> Rotating group 2CH2CH3 by    -162.7111941630379     
Qu       3218 E=      -63.8645618904 steps=  258 RMS= 0.88977E-04 Markov E=    -61.85694452     t=      445.3
 GROUPROTATION> Rotating group COO by    -126.3755497199728     
 GROUPROTATION> Rotating group NH2 by     120.5447252404571     
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.53609587583823     
Qu       3219 E=      -64.2881927246 steps=  209 RMS= 0.65031E-04 Markov E=    -63.86456189     t=      445.4
 GROUPROTATION> Rotating group COO by     161.7860295729874     
 GROUPROTATION> Rotating group NH2 by     55.47398652998805     
 GROUPROTATION> Rotating group AMIDE by    -93.90784211547468     
 GROUPROTATION> Rotating group 2CH2CH3 by     52.65966236488364     
 GROUPROTATION> Rotating group O2CH2CH3 by     84.10823602662677     
Qu       3220 E=      -65.0932319119 steps=  286 RMS= 0.58337E-04 Markov E=    -64.28819272     t=      445.6
 GROUPROTATION> Rotating group COO by     127.7892589956314     
 GROUPROTATION> Rotating group NH2 by     28.03783580917145     
 GROUPROTATION> Rotating group CH2CH31 by     140.3112860859372     
 GROUPROTATION> Rotating group CH2CH32 by    -157.5170109155290     
 GROUPROTATION> Rotating group 2CH2CH3 by     40.94112358957900     
Qu       3221 E=      -65.3106665080 steps=  244 RMS= 0.26934E-04 Markov E=    -65.09323191     t=      445.7
 GROUPROTATION> Rotating group NH2 by    -35.99923444771055     
 GROUPROTATION> Rotating group CH2CH31 by     138.8293386244029     
 GROUPROTATION> Rotating group O2CH2CH3 by     52.94379432707371     
Qu       3222 E=      -65.2587015433 steps=  303 RMS= 0.97759E-04 Markov E=    -65.31066651     t=      445.9
 GROUPROTATION> Rotating group NH2 by    -123.5417414934585     
 GROUPROTATION> Rotating group CH2CH31 by     133.3700303024582     
Qu       3223 E=      -66.0634192566 steps=  221 RMS= 0.44332E-04 Markov E=    -65.25870154     t=      446.0
 GROUPROTATION> Rotating group NH2 by    -146.7868764457330     
 GROUPROTATION> Rotating group AMIDE by     57.62522530078656     
 GROUPROTATION> Rotating group CH2CH31 by    -141.7155056915800     
 GROUPROTATION> Rotating group CH2CH32 by     178.3672871534480     
Qu       3224 E=      -63.2830789174 steps=  251 RMS= 0.84530E-04 Markov E=    -66.06341926     t=      446.2
 GROUPROTATION> Rotating group COO by     18.66413615978402     
 GROUPROTATION> Rotating group NH2 by     20.04451463832066     
 GROUPROTATION> Rotating group CH2CH32 by     155.7131656563136     
Qu       3225 E=      -64.0081647369 steps=  218 RMS= 0.71065E-04 Markov E=    -63.28307892     t=      446.3
Qu       3226 E=      -64.0081647369 steps=    0 RMS= 0.71065E-04 Markov E=    -64.00816474     t=      446.3
 GROUPROTATION> Rotating group NH2 by     39.47497291761864     
 GROUPROTATION> Rotating group CH2CH31 by    -63.95706916243230     
 GROUPROTATION> Rotating group CH2CH32 by    -45.96366367502877     
Qu       3227 E=      -64.0781689230 steps=  228 RMS= 0.91471E-04 Markov E=    -64.00816474     t=      446.4
 GROUPROTATION> Rotating group COO by     58.38364939864236     
 GROUPROTATION> Rotating group AMIDE by    -19.62034540778727     
 GROUPROTATION> Rotating group CH2CH32 by    -89.14075925924664     
Qu       3228 E=      -63.4099476389 steps=  231 RMS= 0.48616E-04 Markov E=    -64.07816892     t=      446.5
 GROUPROTATION> Rotating group COO by     123.2098412599560     
 GROUPROTATION> Rotating group NH2 by     95.54331334035017     
 GROUPROTATION> Rotating group AMIDE by     120.3247149134080     
 GROUPROTATION> Rotating group CH2CH32 by    -137.8390384158673     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.74464646517120     
Qu       3229 E=      -64.8838409451 steps=  245 RMS= 0.18016E-04 Markov E=    -63.40994764     t=      446.7
 GROUPROTATION> Rotating group NH2 by    -27.05330972548519     
 GROUPROTATION> Rotating group AMIDE by    -152.0851662020914     
 GROUPROTATION> Rotating group CH2CH32 by    -2.284368859538688     
Qu       3230 E=      -62.5539037023 steps=  215 RMS= 0.74196E-04 Markov E=    -64.88384095     t=      446.8
 GROUPROTATION> Rotating group NH2 by     65.89861602247153     
 GROUPROTATION> Rotating group CH2CH31 by    -90.99800354573154     
 GROUPROTATION> Rotating group CH2CH32 by     4.457503659017314     
Qu       3231 E=      -66.7417251663 steps=  234 RMS= 0.69780E-04 Markov E=    -64.88384095     t=      446.9
 GROUPROTATION> Rotating group NH2 by     22.25930869971149     
 GROUPROTATION> Rotating group AMIDE by     21.12367739371681     
 GROUPROTATION> Rotating group O2CH2CH3 by    -107.0484708371955     
Qu       3232 E=      -64.2881933835 steps=  232 RMS= 0.99573E-04 Markov E=    -66.74172517     t=      447.1
 GROUPROTATION> Rotating group COO by    -2.201613158342131     
 GROUPROTATION> Rotating group CH2CH31 by     82.83255757348662     
 GROUPROTATION> Rotating group 2CH2CH3 by    -172.1386211050938     
Qu       3233 E=      -60.8842075240 steps=  293 RMS= 0.79057E-04 Markov E=    -66.74172517     t=      447.2
 GROUPROTATION> Rotating group COO by     5.346942606682159     
 GROUPROTATION> Rotating group NH2 by     17.29747428637914     
 GROUPROTATION> Rotating group CH2CH31 by     176.3955291836712     
Qu       3234 E=      -64.6215802482 steps=  214 RMS= 0.72421E-04 Markov E=    -66.74172517     t=      447.3
 GROUPROTATION> Rotating group COO by    -98.32217249373682     
 GROUPROTATION> Rotating group AMIDE by     51.58074673110301     
 GROUPROTATION> Rotating group CH2CH32 by     30.47098960361831     
 GROUPROTATION> Rotating group 2CH2CH3 by    -4.667878702183534     
Qu       3235 E=      -66.7417248801 steps=  241 RMS= 0.67500E-04 Markov E=    -66.74172517     t=      447.5
 GROUPROTATION> Rotating group COO by    -19.89277573127044     
 GROUPROTATION> Rotating group NH2 by     85.73414392409356     
 GROUPROTATION> Rotating group AMIDE by     169.0266546938585     
Qu       3236 E=      -63.8848397902 steps=  209 RMS= 0.82772E-04 Markov E=    -66.74172488     t=      447.6
 GROUPROTATION> Rotating group COO by     171.6793883064957     
 GROUPROTATION> Rotating group NH2 by    -65.06261802353126     
 GROUPROTATION> Rotating group AMIDE by     23.95706851684595     
 GROUPROTATION> Rotating group CH2CH31 by    -50.13720010635421     
 GROUPROTATION> Rotating group 2CH2CH3 by    -116.9200829755719     
 GROUPROTATION> Rotating group O2CH2CH3 by    -77.25996910394635     
Qu       3237 E=      -64.7664093671 steps=  366 RMS= 0.47413E-04 Markov E=    -66.74172488     t=      447.8
 GROUPROTATION> Rotating group COO by     136.5534945496041     
 GROUPROTATION> Rotating group NH2 by    -104.6265072449794     
 GROUPROTATION> Rotating group O2CH2CH3 by     47.87213808755714     
Qu       3238 E=      -63.5883823035 steps=  281 RMS= 0.74039E-04 Markov E=    -64.76640937     t=      448.0
 GROUPROTATION> Rotating group NH2 by    -13.54917486962104     
 GROUPROTATION> Rotating group CH2CH31 by     173.6413249838310     
Qu       3239 E=      -61.9856928011 steps=  257 RMS= 0.66953E-04 Markov E=    -63.58838230     t=      448.1
 GROUPROTATION> Rotating group COO by    -140.5522566159819     
 GROUPROTATION> Rotating group O2CH2CH3 by     94.24555630295662     
Qu       3240 E=      -63.5883830551 steps=  360 RMS= 0.94649E-04 Markov E=    -63.58838230     t=      448.3
 GROUPROTATION> Rotating group NH2 by    -156.7864865069911     
 GROUPROTATION> Rotating group AMIDE by     177.0466734507073     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.9776902439230     
Qu       3241 E=      -58.7397485939 steps=  229 RMS= 0.55635E-04 Markov E=    -63.58838306     t=      448.5
 GROUPROTATION> Rotating group NH2 by    -160.6449089024969     
 GROUPROTATION> Rotating group AMIDE by    -15.48004182240128     
 GROUPROTATION> Rotating group CH2CH31 by    -1.075714114668567     
 GROUPROTATION> Rotating group CH2CH32 by    -168.1639475710568     
Qu       3242 E=      -63.6749837864 steps=  264 RMS= 0.66883E-04 Markov E=    -63.58838306     t=      448.6
 GROUPROTATION> Rotating group COO by     55.33471882027562     
 GROUPROTATION> Rotating group NH2 by     44.04094927255795     
 GROUPROTATION> Rotating group CH2CH31 by     89.30729651263925     
Qu       3243 E=      -65.2726343502 steps=  351 RMS= 0.71847E-04 Markov E=    -63.67498379     t=      448.8
 GROUPROTATION> Rotating group AMIDE by     86.10604074433637     
 GROUPROTATION> Rotating group CH2CH31 by     94.70608862314252     
 GROUPROTATION> Rotating group 2CH2CH3 by    -175.3995933964072     
 GROUPROTATION> Rotating group O2CH2CH3 by     34.83259187592417     
Qu       3244 E=      -64.1190719193 steps=  388 RMS= 0.94294E-04 Markov E=    -65.27263435     t=      449.1
 GROUPROTATION> Rotating group COO by     63.80528565961821     
 GROUPROTATION> Rotating group AMIDE by    -123.6378809872964     
 GROUPROTATION> Rotating group 2CH2CH3 by    -174.1567583476189     
 GROUPROTATION> Rotating group O2CH2CH3 by    -107.7964191273390     
Qu       3245 E=      -65.3106668090 steps=  343 RMS= 0.70924E-04 Markov E=    -64.11907192     t=      449.3
 GROUPROTATION> Rotating group COO by     41.57790948103872     
 GROUPROTATION> Rotating group NH2 by    -104.6118496974899     
 GROUPROTATION> Rotating group CH2CH31 by    -20.64477278168783     
Qu       3246 E=      -65.2139289239 steps=  209 RMS= 0.58273E-04 Markov E=    -65.31066681     t=      449.4
 GROUPROTATION> Rotating group COO by     35.67632689228827     
 GROUPROTATION> Rotating group CH2CH32 by     107.2203807861358     
 GROUPROTATION> Rotating group 2CH2CH3 by     98.05047958574214     
Qu       3247 E=      -61.7894943649 steps=  243 RMS= 0.78823E-04 Markov E=    -65.21392892     t=      449.5
 GROUPROTATION> Rotating group COO by    -162.5348877499523     
 GROUPROTATION> Rotating group 2CH2CH3 by     36.75783916655664     
 GROUPROTATION> Rotating group O2CH2CH3 by     17.16208136473579     
Qu       3248 E=      -61.7894940098 steps=  274 RMS= 0.58144E-04 Markov E=    -61.78949436     t=      449.7
 GROUPROTATION> Rotating group COO by    -76.27764494525162     
 GROUPROTATION> Rotating group AMIDE by    -111.3937856609958     
 GROUPROTATION> Rotating group CH2CH32 by    -25.93835937936481     
Qu       3249 E=      -64.1646390428 steps=  261 RMS= 0.50370E-04 Markov E=    -61.78949401     t=      449.8
 GROUPROTATION> Rotating group NH2 by     167.0867205553357     
 GROUPROTATION> Rotating group AMIDE by     111.3310878654256     
 GROUPROTATION> Rotating group CH2CH31 by    -68.57055383398840     
Qu       3250 E=      -62.0960410759 steps=  276 RMS= 0.62590E-04 Markov E=    -64.16463904     t=      450.0
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 COO by    -142.5480949092325     
 GROUPROTATION> Rotating group CH2CH31 by     44.84297362025982     
Qu       3251 E=      -66.8360686494 steps=  221 RMS= 0.89329E-04 Markov E=    -64.16463904     t=      450.1
 GROUPROTATION> Rotating group COO by    -126.3749356353180     
 GROUPROTATION> Rotating group CH2CH31 by     32.24370962435532     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.5750070710439     
Qu       3252 E=      -66.4590476919 steps=  244 RMS= 0.52419E-04 Markov E=    -66.83606865     t=      450.2
 GROUPROTATION> Rotating group COO by     49.25046386820667     
 GROUPROTATION> Rotating group NH2 by     117.0406169607775     
 GROUPROTATION> Rotating group AMIDE by    -30.24320192467766     
 GROUPROTATION> Rotating group CH2CH32 by    -128.3247202737767     
 GROUPROTATION> Rotating group O2CH2CH3 by    -178.9976666447810     
Qu       3253 E=      -64.0034455643 steps=  224 RMS= 0.93576E-04 Markov E=    -66.45904769     t=      450.4
 GROUPROTATION> Rotating group COO by     41.02137847818086     
Qu       3254 E=      -66.4590470798 steps=  207 RMS= 0.97207E-04 Markov E=    -66.45904769     t=      450.5
 GROUPROTATION> Rotating group COO by     58.64936460475059     
 GROUPROTATION> Rotating group NH2 by     79.56803270633884     
 GROUPROTATION> Rotating group AMIDE by    -21.73113617957450     
 GROUPROTATION> Rotating group CH2CH31 by    -57.95920614179575     
Qu       3255 E=      -64.6215800991 steps=  256 RMS= 0.83620E-04 Markov E=    -66.45904708     t=      450.6
 GROUPROTATION> Rotating group COO by     110.1337002809888     
 GROUPROTATION> Rotating group AMIDE by     43.16730507803538     
 GROUPROTATION> Rotating group 2CH2CH3 by    -176.6163784585550     
 GROUPROTATION> Rotating group O2CH2CH3 by    -27.52682516962918     
Qu       3256 E=      -64.7664093663 steps=  351 RMS= 0.72755E-04 Markov E=    -66.45904708     t=      450.8
 GROUPROTATION> Rotating group COO by    -7.368430046233493     
 GROUPROTATION> Rotating group CH2CH32 by     52.40747490008710     
Qu       3257 E=      -66.4590477461 steps=  222 RMS= 0.25946E-04 Markov E=    -66.45904708     t=      450.9
 GROUPROTATION> Rotating group NH2 by    -85.37784867135623     
 GROUPROTATION> Rotating group CH2CH32 by    -17.76373198800659     
Qu       3258 E=      -65.3489758488 steps=  272 RMS= 0.28245E-04 Markov E=    -66.45904775     t=      451.1
 GROUPROTATION> Rotating group COO by     107.6701404887574     
 GROUPROTATION> Rotating group NH2 by     52.00656619406605     
 GROUPROTATION> Rotating group 2CH2CH3 by     108.4843483076306     
Qu       3259 E=      -66.8360690679 steps=  265 RMS= 0.58692E-04 Markov E=    -66.45904775     t=      451.3
 GROUPROTATION> Rotating group COO by     109.8532100746823     
 GROUPROTATION> Rotating group NH2 by     98.24308143325506     
Qu       3260 E=      -66.2258627449 steps=  225 RMS= 0.67897E-04 Markov E=    -66.83606907     t=      451.4
 GROUPROTATION> Rotating group NH2 by    -141.3229558569975     
 GROUPROTATION> Rotating group CH2CH32 by    -59.50146772276515     
Qu       3261 E=      -65.2742616121 steps=  296 RMS= 0.85992E-04 Markov E=    -66.83606907     t=      451.6
 GROUPROTATION> Rotating group NH2 by     135.2650994767941     
 GROUPROTATION> Rotating group CH2CH32 by     126.3400934040467     
Qu       3262 E=      -66.7964192787 steps=  219 RMS= 0.74983E-05 Markov E=    -66.83606907     t=      451.7
 GROUPROTATION> Rotating group NH2 by     34.77697533548383     
 GROUPROTATION> Rotating group CH2CH31 by    -77.92749474879214     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.80701144546289     
 GROUPROTATION> Rotating group O2CH2CH3 by    -151.3269501597320     
Qu       3263 E=      -57.6116960192 steps=  222 RMS= 0.99154E-04 Markov E=    -66.79641928     t=      451.8
 GROUPROTATION> Rotating group AMIDE by     25.14400763247411     
 GROUPROTATION> Rotating group CH2CH32 by    -60.37291461428318     
Qu       3264 E=      -66.7964192774 steps=  234 RMS= 0.82704E-04 Markov E=    -66.79641928     t=      451.9
 GROUPROTATION> Rotating group COO by     172.0623143587178     
 GROUPROTATION> Rotating group CH2CH31 by    -127.0706613940507     
 GROUPROTATION> Rotating group CH2CH32 by     65.59225720695218     
Qu       3265 E=      -65.2549827271 steps=  228 RMS= 0.59737E-04 Markov E=    -66.79641928     t=      452.1
 GROUPROTATION> Rotating group NH2 by     54.87365257587271     
 GROUPROTATION> Rotating group CH2CH32 by     130.2479474450855     
Qu       3266 E=      -63.8456966520 steps=  223 RMS= 0.97275E-04 Markov E=    -65.25498273     t=      452.2
 GROUPROTATION> Rotating group NH2 by    -78.91113629217860     
 GROUPROTATION> Rotating group AMIDE by     23.53551765886128     
 GROUPROTATION> Rotating group O2CH2CH3 by     10.36552154282289     
Qu       3267 E=      -64.1646390439 steps=  225 RMS= 0.27307E-04 Markov E=    -63.84569665     t=      452.3
 GROUPROTATION> Rotating group NH2 by    -153.0163814978800     
Qu       3268 E=      -63.1801129274 steps=  220 RMS= 0.41224E-04 Markov E=    -64.16463904     t=      452.4
 GROUPROTATION> Rotating group COO by    -55.39084027596972     
 GROUPROTATION> Rotating group CH2CH31 by     167.3939246980774     
Qu       3269 E=      -65.8042002035 steps=  238 RMS= 0.37906E-04 Markov E=    -64.16463904     t=      452.6
 GROUPROTATION> Rotating group COO by    -129.6539514559699     
 GROUPROTATION> Rotating group CH2CH32 by    -52.55108779537991     
 GROUPROTATION> Rotating group 2CH2CH3 by     168.7162805138321     
Qu       3270 E=      -63.1317891322 steps=  320 RMS= 0.91079E-04 Markov E=    -65.80420020     t=      452.8
 GROUPROTATION> Rotating group COO by    -59.68847318733381     
 GROUPROTATION> Rotating group NH2 by     83.95451832667601     
 GROUPROTATION> Rotating group CH2CH32 by     88.47324449336234     
Qu       3271 E=      -63.4950863712 steps=  230 RMS= 0.79047E-04 Markov E=    -65.80420020     t=      452.9
 GROUPROTATION> Rotating group COO by     49.63327570155132     
 GROUPROTATION> Rotating group NH2 by     79.44266656128494     
 GROUPROTATION> Rotating group CH2CH32 by    -122.0185578252134     
 GROUPROTATION> Rotating group 2CH2CH3 by     31.84680432588493     
Qu       3272 E=      -64.7567022738 steps=  235 RMS= 0.44100E-04 Markov E=    -63.49508637     t=      453.0
 GROUPROTATION> Rotating group COO by     42.59475532009941     
 GROUPROTATION> Rotating group NH2 by     78.50552043745192     
 GROUPROTATION> Rotating group AMIDE by    -77.74946859131262     
 GROUPROTATION> Rotating group CH2CH32 by     105.8133962879393     
Qu       3273 E=      -63.8503490824 steps=  261 RMS= 0.49377E-04 Markov E=    -64.75670227     t=      453.2
 GROUPROTATION> Rotating group COO by     98.68497834494480     
 GROUPROTATION> Rotating group NH2 by    -46.08495012987208     
 GROUPROTATION> Rotating group AMIDE by     1.426430301259174     
 GROUPROTATION> Rotating group CH2CH31 by    -108.6017754481300     
 GROUPROTATION> Rotating group CH2CH32 by     41.71334738068811     
 GROUPROTATION> Rotating group O2CH2CH3 by    -13.49037874046622     
Qu       3274 E=      -65.6751634038 steps=  238 RMS= 0.99475E-04 Markov E=    -64.75670227     t=      453.3
 GROUPROTATION> Rotating group COO by     71.33034368356263     
 GROUPROTATION> Rotating group AMIDE by     39.38483144199527     
 GROUPROTATION> Rotating group CH2CH31 by     174.8139795410322     
 GROUPROTATION> Rotating group CH2CH32 by     28.17081800816418     
 GROUPROTATION> Rotating group 2CH2CH3 by    -71.92867865618125     
Qu       3275 E=      -63.2121279379 steps=  344 RMS= 0.57623E-04 Markov E=    -65.67516340     t=      453.5
 GROUPROTATION> Rotating group COO by     55.09694586941634     
 GROUPROTATION> Rotating group NH2 by    -126.7630530151579     
Qu       3276 E=      -63.8888632028 steps=  222 RMS= 0.57230E-04 Markov E=    -63.21212794     t=      453.6
 GROUPROTATION> Rotating group CH2CH32 by    -27.66817113541113     
 GROUPROTATION> Rotating group O2CH2CH3 by     173.9873876488746     
Qu       3277 E=      -61.6245376102 steps=  225 RMS= 0.23780E-04 Markov E=    -63.88886320     t=      453.7
 GROUPROTATION> Rotating group NH2 by     54.31312393849512     
 GROUPROTATION> Rotating group AMIDE by     15.62908789352285     
 GROUPROTATION> Rotating group CH2CH31 by     174.9581209795072     
Qu       3278 E=      -65.4411448260 steps=  247 RMS= 0.91578E-04 Markov E=    -63.88886320     t=      453.9
 GROUPROTATION> Rotating group NH2 by    -55.55271727515667     
 GROUPROTATION> Rotating group CH2CH32 by    -78.44233291298428     
 GROUPROTATION> Rotating group 2CH2CH3 by     58.71285176923845     
Qu       3279 E=      -64.0464199361 steps=  226 RMS= 0.88034E-04 Markov E=    -65.44114483     t=      454.0
 GROUPROTATION> Rotating group COO by     177.8048221481015     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.252385769127360     
Qu       3280 E=      -65.4411441815 steps=  206 RMS= 0.81952E-04 Markov E=    -65.44114483     t=      454.1
 GROUPROTATION> Rotating group COO by     13.09303577115956     
 GROUPROTATION> Rotating group AMIDE by     29.90495847992437     
 GROUPROTATION> Rotating group CH2CH31 by     169.6334522196410     
 GROUPROTATION> Rotating group 2CH2CH3 by     24.69403849957072     
 GROUPROTATION> Rotating group O2CH2CH3 by     6.302089385437730     
Qu       3281 E=      -63.8456971615 steps=  243 RMS= 0.61395E-04 Markov E=    -65.44114418     t=      454.2
 GROUPROTATION> Rotating group COO by    -81.49210335462163     
 GROUPROTATION> Rotating group NH2 by     40.82715659250896     
 GROUPROTATION> Rotating group CH2CH32 by     54.28026746503816     
Qu       3282 E=      -65.4411444876 steps=  251 RMS= 0.32838E-04 Markov E=    -65.44114418     t=      454.4
 GROUPROTATION> Rotating group COO by     168.5447494654347     
 GROUPROTATION> Rotating group NH2 by    -65.58014414440990     
 GROUPROTATION> Rotating group AMIDE by    -106.7031159829628     
 GROUPROTATION> Rotating group CH2CH32 by     10.30074075350511     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.6962530204299     
Qu       3283 E=      -60.8813759411 steps=  226 RMS= 0.53596E-04 Markov E=    -65.44114449     t=      454.5
 GROUPROTATION> Rotating group COO by    -32.36573166670318     
 GROUPROTATION> Rotating group O2CH2CH3 by    -87.73824411654142     
Qu       3284 E=      -66.7417248870 steps=  272 RMS= 0.71577E-04 Markov E=    -65.44114449     t=      454.7
 GROUPROTATION> Rotating group COO by    -115.8855959891191     
 GROUPROTATION> Rotating group NH2 by     12.32088195154777     
 GROUPROTATION> Rotating group CH2CH31 by    -83.31953632568754     
 GROUPROTATION> Rotating group CH2CH32 by    -130.6811962290323     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.80410680174869     
Qu       3285 E=      -67.1212040976 steps=  295 RMS= 0.78937E-04 Markov E=    -66.74172489     t=      454.8
 GROUPROTATION> Rotating group COO by     70.43648444022386     
 GROUPROTATION> Rotating group AMIDE by    -138.6066398107799     
 GROUPROTATION> Rotating group CH2CH32 by     76.31036273134784     
 GROUPROTATION> Rotating group 2CH2CH3 by     73.78497802660951     
Qu       3286 E=      -64.5445617219 steps=  332 RMS= 0.78013E-04 Markov E=    -67.12120410     t=      455.0
 GROUPROTATION> Rotating group NH2 by     157.9013208621496     
 GROUPROTATION> Rotating group AMIDE by    -95.97274234009393     
 GROUPROTATION> Rotating group CH2CH31 by    -99.23028367446859     
Qu       3287 E=      -67.5682017809 steps=  260 RMS= 0.44652E-04 Markov E=    -67.12120410     t=      455.2
 GROUPROTATION> Rotating group COO by     99.87513786642914     
 GROUPROTATION> Rotating group AMIDE by     48.69196027197582     
Qu       3288 E=      -67.5682014685 steps=  265 RMS= 0.32585E-04 Markov E=    -67.56820178     t=      455.3
 GROUPROTATION> Rotating group NH2 by    -91.74380947921588     
 GROUPROTATION> Rotating group AMIDE by    -148.5129161171304     
Qu       3289 E=      -64.0781692375 steps=  213 RMS= 0.43553E-04 Markov E=    -67.56820147     t=      455.4
 GROUPROTATION> Rotating group NH2 by    -92.57988523404937     
 GROUPROTATION> Rotating group CH2CH32 by    -143.3731294645413     
Qu       3290 E=      -65.6778323889 steps=  217 RMS= 0.83980E-04 Markov E=    -67.56820147     t=      455.6
 GROUPROTATION> Rotating group COO by    -7.490593536157769     
 GROUPROTATION> Rotating group NH2 by     160.9657730415362     
Qu       3291 E=      -67.0188024892 steps=  224 RMS= 0.99603E-04 Markov E=    -67.56820147     t=      455.7
 GROUPROTATION> Rotating group COO by     77.46560183675928     
 GROUPROTATION> Rotating group CH2CH31 by     82.12386538896293     
 GROUPROTATION> Rotating group O2CH2CH3 by    -129.6556320922754     
Qu       3292 E=      -63.4540687583 steps=  254 RMS= 0.88279E-04 Markov E=    -67.01880249     t=      455.8
 GROUPROTATION> Rotating group NH2 by     116.4063737444476     
 GROUPROTATION> Rotating group CH2CH31 by    -114.9960383038634     
 GROUPROTATION> Rotating group CH2CH32 by     179.8961952819963     
Qu       3293 E=      -63.8951904316 steps=  296 RMS= 0.78353E-04 Markov E=    -67.01880249     t=      456.0
 GROUPROTATION> Rotating group COO by    -47.29714790136462     
 GROUPROTATION> Rotating group NH2 by    -169.1094711902138     
 GROUPROTATION> Rotating group CH2CH31 by     149.9720054290946     
Qu       3294 E=      -67.5412845529 steps=  244 RMS= 0.93055E-04 Markov E=    -67.01880249     t=      456.1
 GROUPROTATION> Rotating group COO by     64.32599146613397     
 GROUPROTATION> Rotating group CH2CH31 by    -102.6691418607161     
 GROUPROTATION> Rotating group CH2CH32 by    -136.9212638883502     
Qu       3295 E=      -66.9138843220 steps=  222 RMS= 0.99471E-04 Markov E=    -67.54128455     t=      456.3
 GROUPROTATION> Rotating group COO by     57.23876906405715     
 GROUPROTATION> Rotating group NH2 by     66.89427652834281     
 GROUPROTATION> Rotating group CH2CH31 by     12.99349721355951     
Qu       3296 E=      -66.3909806447 steps=  257 RMS= 0.43284E-04 Markov E=    -66.91388432     t=      456.4
 GROUPROTATION> Rotating group COO by     27.15180503763033     
 GROUPROTATION> Rotating group AMIDE by     171.6089791094408     
 GROUPROTATION> Rotating group O2CH2CH3 by     135.9755999722784     
Qu       3297 E=      -63.8008431722 steps=  276 RMS= 0.88255E-04 Markov E=    -66.39098064     t=      456.6
 GROUPROTATION> Rotating group COO by     90.94896242137445     
Qu       3298 E=      -63.8008429536 steps=  245 RMS= 0.73553E-04 Markov E=    -63.80084317     t=      456.7
 GROUPROTATION> Rotating group NH2 by    -28.09400873751970     
 GROUPROTATION> Rotating group CH2CH31 by    -26.52243464723929     
 GROUPROTATION> Rotating group 2CH2CH3 by     122.7377258963314     
Qu       3299 E=      -60.2416083286 steps=  224 RMS= 0.77692E-04 Markov E=    -63.80084295     t=      456.8
 GROUPROTATION> Rotating group NH2 by    -18.84041386531131     
 GROUPROTATION> Rotating group CH2CH31 by    -125.3636000193577     
 GROUPROTATION> Rotating group CH2CH32 by     6.627915971074358     
Qu       3300 E=      -61.6007549640 steps=  233 RMS= 0.49000E-04 Markov E=    -63.80084295     t=      457.0
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     6.816213725825726     
 GROUPROTATION> Rotating group AMIDE by     163.8732184545356     
 GROUPROTATION> Rotating group CH2CH31 by    -95.23706487733520     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.4738211730646     
 GROUPROTATION> Rotating group O2CH2CH3 by     160.7313701702221     
Qu       3301 E=      -64.1623804340 steps=  266 RMS= 0.36955E-04 Markov E=    -61.60075496     t=      457.1
 GROUPROTATION> Rotating group NH2 by    -75.22356259464750     
 GROUPROTATION> Rotating group AMIDE by    -166.0398407261851     
 GROUPROTATION> Rotating group O2CH2CH3 by    -120.1423383055721     
Qu       3302 E=      -64.5501259175 steps=  275 RMS= 0.91910E-04 Markov E=    -64.16238043     t=      457.3
 GROUPROTATION> Rotating group AMIDE by    -102.1070210409681     
 GROUPROTATION> Rotating group CH2CH31 by     66.48753423984024     
 GROUPROTATION> Rotating group CH2CH32 by     43.03011616480134     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.1861878298114     
Qu       3303 E=      -62.8242394822 steps=  400 RMS= 0.93052E-04 Markov E=    -64.55012592     t=      457.5
 GROUPROTATION> Rotating group COO by     60.00353579837947     
 GROUPROTATION> Rotating group CH2CH31 by    -112.6324077676260     
 GROUPROTATION> Rotating group 2CH2CH3 by    -116.8670872058035     
Qu       3304 E=      -54.1105831843 steps=  229 RMS= 0.43317E-04 Markov E=    -64.55012592     t=      457.7
 GROUPROTATION> Rotating group COO by    -163.5713458011858     
 GROUPROTATION> Rotating group NH2 by    -2.634270415380957     
 GROUPROTATION> Rotating group AMIDE by     141.9068584490855     
 GROUPROTATION> Rotating group 2CH2CH3 by     44.98070971745108     
 GROUPROTATION> Rotating group O2CH2CH3 by     29.42698298782191     
Qu       3305 E=      -66.0394695249 steps=  297 RMS= 0.45595E-04 Markov E=    -64.55012592     t=      457.8
 GROUPROTATION> Rotating group CH2CH31 by    -79.59665377438833     
 GROUPROTATION> Rotating group O2CH2CH3 by     60.24833935760711     
Qu       3306 E=      -63.8609855820 steps=  258 RMS= 0.70983E-04 Markov E=    -66.03946952     t=      458.0
 GROUPROTATION> Rotating group COO by    -103.4227028505523     
 GROUPROTATION> Rotating group NH2 by    -116.9839524156351     
 GROUPROTATION> Rotating group CH2CH32 by     26.36680731506071     
Qu       3307 E=      -64.9982469168 steps=  239 RMS= 0.39928E-04 Markov E=    -66.03946952     t=      458.1
 GROUPROTATION> Rotating group NH2 by     49.08666039171946     
 GROUPROTATION> Rotating group CH2CH31 by    -67.82515236878082     
 GROUPROTATION> Rotating group O2CH2CH3 by    -97.51253750667162     
Qu       3308 E=      -64.0051121024 steps=  328 RMS= 0.98045E-04 Markov E=    -64.99824692     t=      458.3
 GROUPROTATION> Rotating group CH2CH32 by    -74.79051564543160     
 GROUPROTATION> Rotating group O2CH2CH3 by     13.23863783590721     
Qu       3309 E=      -63.8951904324 steps=  277 RMS= 0.47777E-04 Markov E=    -64.00511210     t=      458.5
 GROUPROTATION> Rotating group NH2 by     86.27618408146314     
Qu       3310 E=      -64.9409658092 steps=  242 RMS= 0.11809E-04 Markov E=    -63.89519043     t=      458.6
 GROUPROTATION> Rotating group NH2 by    -116.7466952447432     
 GROUPROTATION> Rotating group CH2CH31 by     61.24997977009451     
 GROUPROTATION> Rotating group 2CH2CH3 by    -175.8053824855762     
Qu       3311 E=      -51.9278600700 steps=  226 RMS= 0.97545E-04 Markov E=    -64.94096581     t=      458.7
 GROUPROTATION> Rotating group NH2 by     86.02985041191714     
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.07501937534290     
Qu       3312 E=      -64.5452267876 steps=  229 RMS= 0.66875E-04 Markov E=    -64.94096581     t=      458.9
 GROUPROTATION> Rotating group COO by    -178.2487433315692     
Qu       3313 E=      -64.5452270275 steps=  152 RMS= 0.96892E-04 Markov E=    -64.54522679     t=      458.9
 GROUPROTATION> Rotating group COO by    -165.2050280923315     
 GROUPROTATION> Rotating group NH2 by     104.2193146320410     
 GROUPROTATION> Rotating group AMIDE by    -44.02936952346322     
 GROUPROTATION> Rotating group O2CH2CH3 by    -86.43916647538333     
Qu       3314 E=      -61.9783875738 steps=  230 RMS= 0.27197E-04 Markov E=    -64.54522703     t=      459.1
 GROUPROTATION> Rotating group NH2 by     170.8716628009352     
 GROUPROTATION> Rotating group CH2CH31 by     91.29164906118558     
 GROUPROTATION> Rotating group CH2CH32 by     94.99265402547034     
Qu       3315 E=      -64.3834403692 steps=  245 RMS= 0.36813E-04 Markov E=    -61.97838757     t=      459.2
 GROUPROTATION> Rotating group NH2 by     128.5420310221255     
 GROUPROTATION> Rotating group AMIDE by    -55.47783559826887     
Qu       3316 E=      -63.4540689702 steps=  241 RMS= 0.51659E-04 Markov E=    -64.38344037     t=      459.3
 GROUPROTATION> Rotating group COO by     95.39708919118482     
 GROUPROTATION> Rotating group AMIDE by     154.2195518741989     
Qu       3317 E=      -61.8420055685 steps=  258 RMS= 0.67196E-04 Markov E=    -63.45406897     t=      459.5
 GROUPROTATION> Rotating group COO by     137.1675539304137     
 GROUPROTATION> Rotating group NH2 by     46.66915189704709     
 GROUPROTATION> Rotating group 2CH2CH3 by    -113.2830031378267     
 GROUPROTATION> Rotating group O2CH2CH3 by     122.0988329607987     
Qu       3318 E=      -64.1190719231 steps=  238 RMS= 0.58594E-04 Markov E=    -63.45406897     t=      459.6
 GROUPROTATION> Rotating group NH2 by     122.3135080638819     
Qu       3319 E=      -63.6824734142 steps=  204 RMS= 0.61536E-04 Markov E=    -64.11907192     t=      459.7
 GROUPROTATION> Rotating group NH2 by    -156.6000355466081     
 GROUPROTATION> Rotating group AMIDE by    -11.89034967158059     
 GROUPROTATION> Rotating group CH2CH31 by    -163.9877295864126     
 GROUPROTATION> Rotating group CH2CH32 by     15.40743713051556     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.1400413420344     
Qu       3320 E=      -65.2726343506 steps=  288 RMS= 0.62137E-04 Markov E=    -63.68247341     t=      459.9
 GROUPROTATION> Rotating group NH2 by    -142.3278536412594     
 GROUPROTATION> Rotating group CH2CH31 by     172.5332031038001     
Qu       3321 E=      -65.8033268998 steps=  232 RMS= 0.14182E-04 Markov E=    -65.27263435     t=      460.0
 GROUPROTATION> Rotating group COO by     170.9099434932194     
 GROUPROTATION> Rotating group NH2 by     164.1810649802893     
 GROUPROTATION> Rotating group 2CH2CH3 by     87.23651206397949     
Qu       3322 E=      -63.7864178477 steps=  246 RMS= 0.52083E-04 Markov E=    -65.80332690     t=      460.2
 GROUPROTATION> Rotating group COO by     156.2565400068629     
 GROUPROTATION> Rotating group NH2 by     78.54009949107956     
 GROUPROTATION> Rotating group AMIDE by    -93.60600576590979     
 GROUPROTATION> Rotating group CH2CH32 by    -39.64800998057844     
 GROUPROTATION> Rotating group 2CH2CH3 by    -86.25469805109029     
 GROUPROTATION> Rotating group O2CH2CH3 by    -43.55913724148832     
Qu       3323 E=      -65.3106665075 steps=  261 RMS= 0.73634E-04 Markov E=    -65.80332690     t=      460.3
 GROUPROTATION> Rotating group COO by    -120.9613301098344     
 GROUPROTATION> Rotating group NH2 by    -164.2870582995913     
 GROUPROTATION> Rotating group CH2CH32 by    -160.4859994530937     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.2638754352341     
Qu       3324 E=      -60.0570089268 steps=  226 RMS= 0.46517E-04 Markov E=    -65.31066651     t=      460.4
 GROUPROTATION> Rotating group NH2 by    -114.7408218232588     
 GROUPROTATION> Rotating group CH2CH32 by     166.4111828464391     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.5331943604030     
Qu       3325 E=      -61.7894940091 steps=  285 RMS= 0.68971E-04 Markov E=    -65.31066651     t=      460.6
 GROUPROTATION> Rotating group COO by     90.28036989441553     
Qu       3326 E=      -65.3106656369 steps=  233 RMS= 0.99661E-04 Markov E=    -65.31066651     t=      460.7
 GROUPROTATION> Rotating group NH2 by     9.080897890349284     
Qu       3327 E=      -65.3106664624 steps=  175 RMS= 0.35790E-04 Markov E=    -65.31066564     t=      460.8
 GROUPROTATION> Rotating group COO by     46.75856901559969     
 GROUPROTATION> Rotating group AMIDE by    -98.92101332305781     
 GROUPROTATION> Rotating group CH2CH31 by    -50.78857194234915     
Qu       3328 E=      -67.0188034718 steps=  263 RMS= 0.51417E-04 Markov E=    -65.31066646     t=      461.0
 GROUPROTATION> Rotating group COO by    -24.37164994197209     
 GROUPROTATION> Rotating group NH2 by     78.53130569868672     
 GROUPROTATION> Rotating group CH2CH31 by     39.86774131832987     
 GROUPROTATION> Rotating group CH2CH32 by    -46.03256509885751     
 GROUPROTATION> Rotating group 2CH2CH3 by    -153.7793411711454     
Qu       3329 E=      -62.3685304793 steps=  232 RMS= 0.75338E-04 Markov E=    -67.01880347     t=      461.1
 GROUPROTATION> Rotating group COO by     63.66172544891873     
 GROUPROTATION> Rotating group NH2 by     3.844917524139229     
 GROUPROTATION> Rotating group AMIDE by     176.8280734228063     
Qu       3330 E=      -65.3106661692 steps=  213 RMS= 0.65533E-04 Markov E=    -67.01880347     t=      461.2
 GROUPROTATION> Rotating group COO by    -169.4031257811245     
 GROUPROTATION> Rotating group NH2 by    -127.1850318556584     
 GROUPROTATION> Rotating group CH2CH31 by    -51.52158465646296     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.614929637774456     
Qu       3331 E=      -65.2139289872 steps=  220 RMS= 0.57251E-04 Markov E=    -65.31066617     t=      461.3
 GROUPROTATION> Rotating group COO by     163.6330300962260     
 GROUPROTATION> Rotating group NH2 by     35.29208491809963     
 GROUPROTATION> Rotating group AMIDE by     157.8281409158554     
 GROUPROTATION> Rotating group 2CH2CH3 by    -151.3688326795490     
Qu       3332 E=      -64.8377574390 steps=  249 RMS= 0.54036E-04 Markov E=    -65.21392899     t=      461.5
 GROUPROTATION> Rotating group COO by     151.3535462997040     
 GROUPROTATION> Rotating group NH2 by     4.529633307708529     
 GROUPROTATION> Rotating group CH2CH31 by    -86.37601660226716     
 GROUPROTATION> Rotating group CH2CH32 by    -69.40509006491369     
Qu       3333 E=      -57.5028739205 steps=  261 RMS= 0.44638E-04 Markov E=    -64.83775744     t=      461.6
 GROUPROTATION> Rotating group NH2 by    -143.9490024563950     
 GROUPROTATION> Rotating group AMIDE by    -8.501542902857725     
 GROUPROTATION> Rotating group CH2CH31 by     162.5029904175634     
 GROUPROTATION> Rotating group CH2CH32 by    -19.39261128119744     
 GROUPROTATION> Rotating group 2CH2CH3 by    -71.99722115087214     
Qu       3334 E=      -63.0302478335 steps=  274 RMS= 0.51259E-04 Markov E=    -64.83775744     t=      461.8
 GROUPROTATION> Rotating group NH2 by     119.0359663778523     
 GROUPROTATION> Rotating group AMIDE by     54.66666286248267     
 GROUPROTATION> Rotating group 2CH2CH3 by     105.9068764002673     
Qu       3335 E=      -67.0188034715 steps=  230 RMS= 0.39276E-04 Markov E=    -64.83775744     t=      461.9
 GROUPROTATION> Rotating group COO by    -106.0564671518383     
 GROUPROTATION> Rotating group NH2 by     100.0353042015732     
 GROUPROTATION> Rotating group AMIDE by     141.1457473138298     
Qu       3336 E=      -64.0781697596 steps=  242 RMS= 0.38499E-04 Markov E=    -67.01880347     t=      462.0
 GROUPROTATION> Rotating group COO by     103.2084205021494     
 GROUPROTATION> Rotating group NH2 by    -127.9610489140263     
 GROUPROTATION> Rotating group CH2CH32 by     127.9936460753822     
Qu       3337 E=      -65.1383475626 steps=  267 RMS= 0.91542E-04 Markov E=    -67.01880347     t=      462.2
 GROUPROTATION> Rotating group COO by    -109.4722019849062     
 GROUPROTATION> Rotating group NH2 by     74.55943380278006     
 GROUPROTATION> Rotating group O2CH2CH3 by     155.5130394240126     
Qu       3338 E=      -64.0695960796 steps=  237 RMS= 0.77943E-04 Markov E=    -67.01880347     t=      462.3
 GROUPROTATION> Rotating group CH2CH32 by    -78.40006604064777     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.79587492674395     
Qu       3339 E=      -65.6846336682 steps=  263 RMS= 0.81339E-04 Markov E=    -67.01880347     t=      462.5
 GROUPROTATION> Rotating group NH2 by    -17.93539862856671     
 GROUPROTATION> Rotating group CH2CH31 by     46.12397251807536     
 GROUPROTATION> Rotating group CH2CH32 by    -120.8533403192033     
Qu       3340 E=      -63.8456971553 steps=  213 RMS= 0.43982E-04 Markov E=    -65.68463367     t=      462.6
 GROUPROTATION> Rotating group NH2 by     155.5988012860883     
 GROUPROTATION> Rotating group CH2CH32 by     91.03299439147588     
Qu       3341 E=      -64.6670860270 steps=  226 RMS= 0.36797E-04 Markov E=    -65.68463367     t=      462.7
 GROUPROTATION> Rotating group COO by    -168.3676280232018     
 GROUPROTATION> Rotating group NH2 by    -77.91877896523330     
 GROUPROTATION> Rotating group CH2CH31 by     124.7219578063293     
 GROUPROTATION> Rotating group 2CH2CH3 by     25.46577648026273     
Qu       3342 E=      -65.6639975154 steps=  220 RMS= 0.59892E-04 Markov E=    -64.66708603     t=      462.8
 GROUPROTATION> Rotating group COO by    -176.6672393978987     
 GROUPROTATION> Rotating group AMIDE by     6.103318496513737     
 GROUPROTATION> Rotating group CH2CH31 by     115.4111358966247     
 GROUPROTATION> Rotating group CH2CH32 by     175.6556639400311     
 GROUPROTATION> Rotating group O2CH2CH3 by     120.4339784193407     
Qu       3343 E=      -64.2881928086 steps=  243 RMS= 0.89322E-04 Markov E=    -65.66399752     t=      463.0
 GROUPROTATION> Rotating group COO by    -95.77157270815474     
 GROUPROTATION> Rotating group NH2 by     169.3637293151337     
 GROUPROTATION> Rotating group AMIDE by     171.8460432598850     
 GROUPROTATION> Rotating group CH2CH31 by     144.8061026221006     
Qu       3344 E=      -59.1899061890 steps=  231 RMS= 0.92310E-04 Markov E=    -64.28819281     t=      463.1
 GROUPROTATION> Rotating group COO by    -127.1396489850792     
 GROUPROTATION> Rotating group NH2 by     152.6321051391078     
 GROUPROTATION> Rotating group AMIDE by    -109.2770127519804     
 GROUPROTATION> Rotating group CH2CH31 by     172.8385850850299     
 GROUPROTATION> Rotating group CH2CH32 by    -151.0139094390931     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.8062939738322     
Qu       3345 E=      -64.0781697592 steps=  252 RMS= 0.73264E-04 Markov E=    -64.28819281     t=      463.2
 GROUPROTATION> Rotating group COO by     59.84882361318464     
 GROUPROTATION> Rotating group NH2 by     113.6342931537289     
Qu       3346 E=      -65.2139284827 steps=  209 RMS= 0.67097E-04 Markov E=    -64.07816976     t=      463.4
 GROUPROTATION> Rotating group COO by    -34.59798924220131     
 GROUPROTATION> Rotating group NH2 by    -154.0571803942022     
 GROUPROTATION> Rotating group CH2CH32 by    -22.85143370528623     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.95203993205034     
Qu       3347 E=      -64.0781697591 steps=  302 RMS= 0.66594E-04 Markov E=    -65.21392848     t=      463.5
 GROUPROTATION> Rotating group NH2 by    -67.59363451185371     
 GROUPROTATION> Rotating group AMIDE by     36.89587159289712     
 GROUPROTATION> Rotating group CH2CH32 by    -65.11550033122577     
Qu       3348 E=      -65.3106668096 steps=  264 RMS= 0.57794E-04 Markov E=    -64.07816976     t=      463.7
 GROUPROTATION> Rotating group COO by    -168.9753975318998     
 GROUPROTATION> Rotating group NH2 by     88.86783073641691     
Qu       3349 E=      -64.0781683414 steps=  182 RMS= 0.94887E-04 Markov E=    -65.31066681     t=      463.8
 GROUPROTATION> Rotating group NH2 by     50.64065716391466     
 GROUPROTATION> Rotating group AMIDE by    -75.58711167833137     
 GROUPROTATION> Rotating group CH2CH31 by     123.6218643336993     
 GROUPROTATION> Rotating group CH2CH32 by    -10.53793928717944     
 GROUPROTATION> Rotating group O2CH2CH3 by    -115.0420903833830     
Qu       3350 E=      -58.2996290645 steps=  311 RMS= 0.47833E-04 Markov E=    -64.07816834     t=      464.0
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    -83.12894814323806     
 GROUPROTATION> Rotating group AMIDE by    -126.1822113387140     
 GROUPROTATION> Rotating group CH2CH31 by     20.77145063184219     
 GROUPROTATION> Rotating group CH2CH32 by     151.9824106721476     
 GROUPROTATION> Rotating group 2CH2CH3 by    -110.0366502751672     
Qu       3351 E=      -61.3031693622 steps=  264 RMS= 0.65489E-04 Markov E=    -64.07816834     t=      464.1
 GROUPROTATION> Rotating group COO by    -115.5451179489091     
 GROUPROTATION> Rotating group CH2CH31 by    -23.95101870183240     
 GROUPROTATION> Rotating group 2CH2CH3 by     135.4756415811589     
 GROUPROTATION> Rotating group O2CH2CH3 by     60.71064996004879     
Qu       3352 E=      -60.9334611247 steps=  260 RMS= 0.30536E-04 Markov E=    -64.07816834     t=      464.3
 GROUPROTATION> Rotating group NH2 by    -158.2086120317834     
 GROUPROTATION> Rotating group AMIDE by     111.6214364672491     
 GROUPROTATION> Rotating group 2CH2CH3 by     178.9047232809426     
Qu       3353 E=      -59.3863414541 steps=  252 RMS= 0.90501E-04 Markov E=    -60.93346112     t=      464.4
 GROUPROTATION> Rotating group COO by    -34.57148659201695     
 GROUPROTATION> Rotating group AMIDE by    -111.9475875469818     
 GROUPROTATION> Rotating group CH2CH31 by    -24.32587502785238     
 GROUPROTATION> Rotating group CH2CH32 by    -58.99533760207245     
 GROUPROTATION> Rotating group 2CH2CH3 by    -165.8307777921839     
Qu       3354 E=      -66.3207391053 steps=  275 RMS= 0.48761E-04 Markov E=    -60.93346112     t=      464.6
 GROUPROTATION> Rotating group NH2 by    -66.81828218963679     
Qu       3355 E=      -67.0188022665 steps=  225 RMS= 0.98700E-04 Markov E=    -66.32073911     t=      464.7
 GROUPROTATION> Rotating group COO by    -171.6804371074585     
 GROUPROTATION> Rotating group CH2CH31 by     156.7473657279867     
 GROUPROTATION> Rotating group CH2CH32 by    -64.59366034514606     
 GROUPROTATION> Rotating group O2CH2CH3 by    -71.65369833679969     
Qu       3356 E=      -65.1249162611 steps=  271 RMS= 0.58075E-04 Markov E=    -67.01880227     t=      464.8
 GROUPROTATION> Rotating group COO by    -59.21814692818747     
 GROUPROTATION> Rotating group AMIDE by    -80.60544145324523     
 GROUPROTATION> Rotating group CH2CH31 by    -170.2063539951376     
Qu       3357 E=      -64.6721273245 steps=  295 RMS= 0.72262E-04 Markov E=    -65.12491626     t=      465.0
 GROUPROTATION> Rotating group COO by     150.6597286204989     
 GROUPROTATION> Rotating group NH2 by    -6.160510813393572     
 GROUPROTATION> Rotating group CH2CH31 by     147.8868250169108     
 GROUPROTATION> Rotating group CH2CH32 by     31.08731422483238     
 GROUPROTATION> Rotating group O2CH2CH3 by    -17.43859612142715     
Qu       3358 E=      -67.0188036976 steps=  267 RMS= 0.93786E-04 Markov E=    -64.67212732     t=      465.1
 GROUPROTATION> Rotating group COO by    -37.48775712759353     
 GROUPROTATION> Rotating group NH2 by     28.21407009601797     
 GROUPROTATION> Rotating group AMIDE by    -70.84002986745169     
 GROUPROTATION> Rotating group CH2CH31 by    -3.761594141452456     
 GROUPROTATION> Rotating group 2CH2CH3 by     89.62751708350181     
Qu       3359 E=      -65.2549830960 steps=  295 RMS= 0.77713E-04 Markov E=    -67.01880370     t=      465.3
 GROUPROTATION> Rotating group COO by    -152.2243453283130     
 GROUPROTATION> Rotating group NH2 by     158.6063265177832     
Qu       3360 E=      -66.3207387399 steps=  233 RMS= 0.43284E-04 Markov E=    -67.01880370     t=      465.4
 GROUPROTATION> Rotating group NH2 by    -122.7625515639671     
 GROUPROTATION> Rotating group CH2CH31 by     103.7360517431705     
Qu       3361 E=      -67.5412848707 steps=  240 RMS= 0.69177E-04 Markov E=    -67.01880370     t=      465.6
 GROUPROTATION> Rotating group NH2 by     134.6038463169375     
 GROUPROTATION> Rotating group CH2CH32 by     177.5344977481532     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.65562776857772     
Qu       3362 E=      -66.0157141004 steps=  281 RMS= 0.55188E-04 Markov E=    -67.54128487     t=      465.7
 GROUPROTATION> Rotating group NH2 by     143.1372522016681     
 GROUPROTATION> Rotating group CH2CH31 by    -114.1328476305118     
Qu       3363 E=      -67.0188032521 steps=  217 RMS= 0.80836E-04 Markov E=    -67.54128487     t=      465.9
 GROUPROTATION> Rotating group NH2 by     3.474324617313087     
 GROUPROTATION> Rotating group AMIDE by     134.1921915797410     
Qu       3364 E=      -67.5412848709 steps=  280 RMS= 0.60425E-04 Markov E=    -67.54128487     t=      466.0
 GROUPROTATION> Rotating group CH2CH32 by    -119.2758926104968     
 GROUPROTATION> Rotating group 2CH2CH3 by     13.57790465814493     
Qu       3365 E=      -66.7792603179 steps=  214 RMS= 0.47349E-04 Markov E=    -67.54128487     t=      466.1
 GROUPROTATION> Rotating group COO by     91.71681362514875     
 GROUPROTATION> Rotating group NH2 by     127.2890886307383     
 GROUPROTATION> Rotating group CH2CH32 by     72.74605512987651     
Qu       3366 E=      -67.1212028829 steps=  237 RMS= 0.97647E-04 Markov E=    -66.77926032     t=      466.3
 GROUPROTATION> Rotating group COO by    -179.4522032595921     
 GROUPROTATION> Rotating group AMIDE by    -148.9025240825210     
 GROUPROTATION> Rotating group CH2CH32 by     23.89247593023027     
 GROUPROTATION> Rotating group 2CH2CH3 by    -159.8200620900481     
 GROUPROTATION> Rotating group O2CH2CH3 by     123.1113216089886     
Qu       3367 E=      -60.4496607560 steps=  238 RMS= 0.29922E-04 Markov E=    -67.12120288     t=      466.4
 GROUPROTATION> Rotating group COO by    -51.61568439320380     
 GROUPROTATION> Rotating group CH2CH32 by     21.37118018070072     
Qu       3368 E=      -67.1212037876 steps=  217 RMS= 0.66639E-04 Markov E=    -67.12120288     t=      466.5
 GROUPROTATION> Rotating group NH2 by    -127.5244478485084     
 GROUPROTATION> Rotating group CH2CH32 by    -64.19664639748451     
Qu       3369 E=      -66.7792600434 steps=  295 RMS= 0.37613E-04 Markov E=    -67.12120379     t=      466.7
 GROUPROTATION> Rotating group COO by    -98.26161663754135     
 GROUPROTATION> Rotating group NH2 by    -89.17743989979942     
 GROUPROTATION> Rotating group AMIDE by     69.64414493936302     
Qu       3370 E=      -65.6762869016 steps=  236 RMS= 0.30272E-04 Markov E=    -66.77926004     t=      466.8
 GROUPROTATION> Rotating group COO by   -0.6466884980337406     
Qu       3371 E=      -65.6762868332 steps=  107 RMS= 0.89043E-04 Markov E=    -65.67628690     t=      466.9
 GROUPROTATION> Rotating group NH2 by    -10.90501638042236     
 GROUPROTATION> Rotating group AMIDE by     107.6503157866612     
 GROUPROTATION> Rotating group CH2CH32 by     111.5475034372138     
Qu       3372 E=      -64.0081650004 steps=  269 RMS= 0.96001E-04 Markov E=    -65.67628683     t=      467.0
Qu       3373 E=      -64.0081650004 steps=    0 RMS= 0.96001E-04 Markov E=    -64.00816500     t=      467.0
 GROUPROTATION> Rotating group NH2 by     65.00492444901664     
Qu       3374 E=      -65.1370379933 steps=  210 RMS= 0.68073E-04 Markov E=    -64.00816500     t=      467.1
 GROUPROTATION> Rotating group COO by     54.91076549016311     
 GROUPROTATION> Rotating group AMIDE by    -74.65409229416450     
 GROUPROTATION> Rotating group CH2CH31 by    -118.8710256786658     
 GROUPROTATION> Rotating group CH2CH32 by    -23.13957641546225     
Qu       3375 E=      -65.2139289785 steps=  242 RMS= 0.57648E-04 Markov E=    -65.13703799     t=      467.3
 GROUPROTATION> Rotating group NH2 by    -32.35135344380369     
 GROUPROTATION> Rotating group CH2CH31 by    -73.94878488600446     
 GROUPROTATION> Rotating group 2CH2CH3 by    -25.44805291311717     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.37565191801832     
Qu       3376 E=      -65.2139290866 steps=  274 RMS= 0.81954E-04 Markov E=    -65.21392898     t=      467.4
 GROUPROTATION> Rotating group COO by    -140.5742573029603     
 GROUPROTATION> Rotating group NH2 by     63.49290564477126     
 GROUPROTATION> Rotating group AMIDE by     100.4877894762542     
 GROUPROTATION> Rotating group CH2CH31 by    -27.87657057047555     
 GROUPROTATION> Rotating group CH2CH32 by    -15.50037853398434     
 GROUPROTATION> Rotating group O2CH2CH3 by    -145.1374275436320     
Qu       3377 E=      -65.1766714779 steps=  260 RMS= 0.68333E-04 Markov E=    -65.21392909     t=      467.6
 GROUPROTATION> Rotating group COO by     7.660050082438178     
 GROUPROTATION> Rotating group AMIDE by    -71.41075366955073     
Qu       3378 E=      -65.1766713829 steps=  247 RMS= 0.84037E-04 Markov E=    -65.17667148     t=      467.7
 GROUPROTATION> Rotating group COO by    -21.74716822033073     
 GROUPROTATION> Rotating group O2CH2CH3 by     8.772283528732965     
Qu       3379 E=      -65.1766714545 steps=  210 RMS= 0.70656E-04 Markov E=    -65.17667138     t=      467.8
 GROUPROTATION> Rotating group AMIDE by     142.1824688747936     
 GROUPROTATION> Rotating group CH2CH31 by    -88.60023880612418     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.7994936990348     
Qu       3380 E=      -60.6688958394 steps=  265 RMS= 0.93337E-04 Markov E=    -65.17667145     t=      468.0
 GROUPROTATION> Rotating group NH2 by    -37.73705402340796     
 GROUPROTATION> Rotating group AMIDE by    2.6231255705155831E-002
 GROUPROTATION> Rotating group CH2CH32 by    -115.8063336244611     
 GROUPROTATION> Rotating group O2CH2CH3 by     139.6078445513173     
Qu       3381 E=      -66.9138843885 steps=  232 RMS= 0.50101E-04 Markov E=    -65.17667145     t=      468.1
 GROUPROTATION> Rotating group COO by     127.4660889780503     
 GROUPROTATION> Rotating group NH2 by     3.696800858171331     
 GROUPROTATION> Rotating group CH2CH32 by    -1.768871265439707     
Qu       3382 E=      -66.9138846097 steps=  195 RMS= 0.79404E-04 Markov E=    -66.91388439     t=      468.2
 GROUPROTATION> Rotating group NH2 by    -173.3395397163119     
 GROUPROTATION> Rotating group CH2CH32 by    -151.1927846189776     
Qu       3383 E=      -63.6630737176 steps=  224 RMS= 0.53831E-04 Markov E=    -66.91388461     t=      468.3
 GROUPROTATION> Rotating group NH2 by    -104.2856154624333     
 GROUPROTATION> Rotating group AMIDE by     15.46566403100018     
Qu       3384 E=      -65.6778335394 steps=  223 RMS= 0.37649E-04 Markov E=    -66.91388461     t=      468.5
 GROUPROTATION> Rotating group AMIDE by     50.13109841927861     
 GROUPROTATION> Rotating group 2CH2CH3 by    -72.50042578150305     
 GROUPROTATION> Rotating group O2CH2CH3 by     84.63522356139974     
Qu       3385 E=      -65.6952070805 steps=  282 RMS= 0.81294E-04 Markov E=    -65.67783354     t=      468.6
 GROUPROTATION> Rotating group COO by    -81.22797221463968     
 GROUPROTATION> Rotating group 2CH2CH3 by     95.53601639750794     
 GROUPROTATION> Rotating group O2CH2CH3 by    -82.25316173204712     
Qu       3386 E=      -62.2464361111 steps=  234 RMS= 0.78052E-04 Markov E=    -65.69520708     t=      468.8
 GROUPROTATION> Rotating group NH2 by     163.3939701881540     
 GROUPROTATION> Rotating group CH2CH31 by    -138.9979247757735     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.3431786392335     
Qu       3387 E=      -63.7141201945 steps=  270 RMS= 0.61989E-04 Markov E=    -65.69520708     t=      468.9
 GROUPROTATION> Rotating group CH2CH31 by    -129.6699645814195     
 GROUPROTATION> Rotating group CH2CH32 by     160.3919691094267     
 GROUPROTATION> Rotating group O2CH2CH3 by    -20.78514915716010     
Qu       3388 E=      -67.1538362134 steps=  238 RMS= 0.87034E-04 Markov E=    -65.69520708     t=      469.0
 GROUPROTATION> Rotating group COO by     179.9902600572148     
Qu       3389 E=      -67.1538356186 steps=  130 RMS= 0.95065E-04 Markov E=    -67.15383621     t=      469.1
 GROUPROTATION> Rotating group COO by    -80.58568393570506     
 GROUPROTATION> Rotating group NH2 by     137.9432722198668     
 GROUPROTATION> Rotating group O2CH2CH3 by    -117.7201474729185     
Qu       3390 E=      -65.7929311443 steps=  272 RMS= 0.90094E-04 Markov E=    -67.15383562     t=      469.3
 GROUPROTATION> Rotating group NH2 by    -136.8788951314659     
 GROUPROTATION> Rotating group CH2CH31 by     11.71923900880055     
 GROUPROTATION> Rotating group 2CH2CH3 by    -151.1437566590424     
Qu       3391 E=      -62.4739140556 steps=  233 RMS= 0.92571E-04 Markov E=    -67.15383562     t=      469.4
 GROUPROTATION> Rotating group COO by     64.18389659915717     
 GROUPROTATION> Rotating group CH2CH32 by    -3.692107433124683     
 GROUPROTATION> Rotating group O2CH2CH3 by    -52.13243601010430     
Qu       3392 E=      -67.1538358041 steps=  282 RMS= 0.43523E-04 Markov E=    -67.15383562     t=      469.6
 GROUPROTATION> Rotating group AMIDE by     156.2037418569728     
 GROUPROTATION> Rotating group CH2CH31 by     123.7425097733812     
 GROUPROTATION> Rotating group O2CH2CH3 by    -29.58964956118084     
Qu       3393 E=      -64.0781692815 steps=  256 RMS= 0.48017E-04 Markov E=    -67.15383580     t=      469.7
 GROUPROTATION> Rotating group COO by    -6.806926399665043     
 GROUPROTATION> Rotating group NH2 by    -108.6119797540232     
 GROUPROTATION> Rotating group AMIDE by    -50.81689984563366     
 GROUPROTATION> Rotating group CH2CH32 by     82.27098230146856     
Qu       3394 E=      -66.7417248882 steps=  243 RMS= 0.39000E-04 Markov E=    -67.15383580     t=      469.8
 GROUPROTATION> Rotating group NH2 by    -48.43063729244324     
 GROUPROTATION> Rotating group CH2CH31 by    -120.7099646483145     
 GROUPROTATION> Rotating group CH2CH32 by     113.8804100996280     
 GROUPROTATION> Rotating group O2CH2CH3 by     84.34002056455051     
Qu       3395 E=      -67.3979665083 steps=  306 RMS= 0.48371E-04 Markov E=    -66.74172489     t=      470.0
 GROUPROTATION> Rotating group NH2 by    -44.22977888782167     
 GROUPROTATION> Rotating group AMIDE by    -74.11623062445604     
Qu       3396 E=      -67.3979665081 steps=  260 RMS= 0.58697E-04 Markov E=    -67.39796651     t=      470.2
 GROUPROTATION> Rotating group AMIDE by    -96.87834151303879     
 GROUPROTATION> Rotating group 2CH2CH3 by     104.3232820690180     
Qu       3397 E=      -60.0198771721 steps=  246 RMS= 0.49410E-04 Markov E=    -67.39796651     t=      470.3
 GROUPROTATION> Rotating group COO by     173.1562930647630     
 GROUPROTATION> Rotating group NH2 by     86.81049850655664     
 GROUPROTATION> Rotating group CH2CH31 by    -24.04757819264031     
 GROUPROTATION> Rotating group CH2CH32 by     53.22164504225519     
Qu       3398 E=      -66.7964192774 steps=  232 RMS= 0.69176E-04 Markov E=    -67.39796651     t=      470.4
 GROUPROTATION> Rotating group COO by    -18.01637439764980     
 GROUPROTATION> Rotating group AMIDE by     112.5488177843907     
 GROUPROTATION> Rotating group CH2CH32 by     5.004375421930791     
Qu       3399 E=      -65.0397020344 steps=  249 RMS= 0.88106E-04 Markov E=    -66.79641928     t=      470.6
 GROUPROTATION> Rotating group COO by     28.85062026543985     
 GROUPROTATION> Rotating group NH2 by     173.9679023877344     
 GROUPROTATION> Rotating group AMIDE by    -127.8010306272802     
 GROUPROTATION> Rotating group CH2CH31 by     144.4025290385198     
Qu       3400 E=      -62.7461284621 steps=  261 RMS= 0.59441E-04 Markov E=    -65.03970203     t=      470.7
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 COO by    -53.43418816056435     
 GROUPROTATION> Rotating group NH2 by     84.01889425936074     
 GROUPROTATION> Rotating group CH2CH32 by     139.3191816156312     
Qu       3401 E=      -63.3829533562 steps=  217 RMS= 0.43327E-04 Markov E=    -65.03970203     t=      470.9
 GROUPROTATION> Rotating group COO by     147.1514175464786     
 GROUPROTATION> Rotating group O2CH2CH3 by     179.3981626063017     
Qu       3402 E=      -63.2170091248 steps=  255 RMS= 0.83312E-04 Markov E=    -65.03970203     t=      471.0
 GROUPROTATION> Rotating group COO by    -13.33438865007727     
 GROUPROTATION> Rotating group AMIDE by     108.7607993374997     
 GROUPROTATION> Rotating group CH2CH31 by    -26.90047936103571     
 GROUPROTATION> Rotating group O2CH2CH3 by     136.5373760629047     
Qu       3403 E=      -65.2723531390 steps=  218 RMS= 0.66414E-04 Markov E=    -65.03970203     t=      471.1
 GROUPROTATION> Rotating group AMIDE by     179.1683508052569     
 GROUPROTATION> Rotating group CH2CH32 by    -141.7391153612631     
Qu       3404 E=      -62.5224420327 steps=  217 RMS= 0.53539E-04 Markov E=    -65.27235314     t=      471.2
 GROUPROTATION> Rotating group AMIDE by    -144.0039613509758     
Qu       3405 E=      -64.2604129950 steps=  271 RMS= 0.65855E-04 Markov E=    -62.52244203     t=      471.4
 GROUPROTATION> Rotating group COO by     108.0944947178269     
 GROUPROTATION> Rotating group AMIDE by    -71.91806148981756     
 GROUPROTATION> Rotating group O2CH2CH3 by    -54.00856750127919     
Qu       3406 E=      -62.5224414496 steps=  322 RMS= 0.63984E-04 Markov E=    -64.26041300     t=      471.6
 GROUPROTATION> Rotating group COO by     13.96568696800964     
 GROUPROTATION> Rotating group NH2 by     140.8182181154899     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.50418916326650     
Qu       3407 E=      -59.8938738641 steps=  226 RMS= 0.45537E-04 Markov E=    -62.52244145     t=      471.7
 GROUPROTATION> Rotating group COO by     136.0105044033369     
 GROUPROTATION> Rotating group NH2 by     64.29457361664740     
 GROUPROTATION> Rotating group AMIDE by     165.6606041033385     
 GROUPROTATION> Rotating group CH2CH32 by    -109.7449856701651     
 GROUPROTATION> Rotating group 2CH2CH3 by    -143.2872504917729     
Qu       3408 E=      -58.5893232123 steps=  287 RMS= 0.97188E-04 Markov E=    -62.52244145     t=      471.9
 GROUPROTATION> Rotating group COO by     168.9330293556909     
 GROUPROTATION> Rotating group NH2 by     158.6207271739568     
 GROUPROTATION> Rotating group AMIDE by     113.2897769013807     
 GROUPROTATION> Rotating group CH2CH32 by    -8.131134312284125     
 GROUPROTATION> Rotating group O2CH2CH3 by    -54.00483667440695     
Qu       3409 E=      -65.2133353268 steps=  299 RMS= 0.75472E-04 Markov E=    -62.52244145     t=      472.0
 GROUPROTATION> Rotating group COO by    -29.27056287805048     
Qu       3410 E=      -65.2133352247 steps=  194 RMS= 0.68906E-04 Markov E=    -65.21333533     t=      472.2
 GROUPROTATION> Rotating group COO by    -171.1845469294419     
 GROUPROTATION> Rotating group NH2 by    -167.6231858595444     
 GROUPROTATION> Rotating group 2CH2CH3 by    -109.3948400965553     
 GROUPROTATION> Rotating group O2CH2CH3 by     110.7772074410694     
Qu       3411 E=      -63.8570471314 steps=  270 RMS= 0.87923E-04 Markov E=    -65.21333522     t=      472.3
 GROUPROTATION> Rotating group NH2 by    -117.8302213119023     
Qu       3412 E=      -63.8050065235 steps=  197 RMS= 0.51900E-04 Markov E=    -65.21333522     t=      472.4
 GROUPROTATION> Rotating group COO by    -97.80220121331716     
Qu       3413 E=      -65.2133344215 steps=  217 RMS= 0.60939E-04 Markov E=    -65.21333522     t=      472.5
 GROUPROTATION> Rotating group AMIDE by     68.52101124441889     
 GROUPROTATION> Rotating group CH2CH32 by    -101.4308446614362     
 GROUPROTATION> Rotating group O2CH2CH3 by    -156.2996746808192     
Qu       3414 E=      -66.4827165029 steps=  235 RMS= 0.59033E-04 Markov E=    -65.21333442     t=      472.7
 GROUPROTATION> Rotating group COO by    -98.97981213832610     
 GROUPROTATION> Rotating group CH2CH32 by     81.24607540926419     
 GROUPROTATION> Rotating group O2CH2CH3 by    -43.70763312473748     
Qu       3415 E=      -66.8360690143 steps=  269 RMS= 0.87307E-04 Markov E=    -66.48271650     t=      472.8
 GROUPROTATION> Rotating group COO by    -13.44427803508206     
 GROUPROTATION> Rotating group CH2CH31 by    -70.12575580731107     
 GROUPROTATION> Rotating group 2CH2CH3 by    -76.32053615580367     
Qu       3416 E=      -66.4590481298 steps=  279 RMS= 0.90583E-04 Markov E=    -66.83606901     t=      473.0
 GROUPROTATION> Rotating group COO by    -141.8822760528625     
 GROUPROTATION> Rotating group NH2 by     156.0011620901326     
 GROUPROTATION> Rotating group CH2CH31 by    -119.7379262317659     
 GROUPROTATION> Rotating group CH2CH32 by    -31.14331261237465     
 GROUPROTATION> Rotating group 2CH2CH3 by    -7.132199118692215     
 GROUPROTATION> Rotating group O2CH2CH3 by     90.12869087482559     
Qu       3417 E=      -63.8888630320 steps=  230 RMS= 0.67136E-04 Markov E=    -66.45904813     t=      473.1
 GROUPROTATION> Rotating group COO by    -26.36528094627302     
 GROUPROTATION> Rotating group NH2 by    -105.9194376744211     
Qu       3418 E=      -65.3489761741 steps=  263 RMS= 0.85020E-04 Markov E=    -66.45904813     t=      473.3
 GROUPROTATION> Rotating group COO by    -16.80083404056029     
 GROUPROTATION> Rotating group CH2CH32 by     99.03632524557808     
Qu       3419 E=      -65.6762850240 steps=  204 RMS= 0.88394E-04 Markov E=    -65.34897617     t=      473.4
 GROUPROTATION> Rotating group CH2CH32 by    -92.56016528178608     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.9600466867856     
 GROUPROTATION> Rotating group O2CH2CH3 by    -50.24671270725235     
Qu       3420 E=      -63.5883830544 steps=  339 RMS= 0.85595E-04 Markov E=    -65.67628502     t=      473.6
 GROUPROTATION> Rotating group COO by     5.100602267118894     
 GROUPROTATION> Rotating group AMIDE by    -159.4021319404266     
Qu       3421 E=      -63.2830794797 steps=  221 RMS= 0.95659E-05 Markov E=    -65.67628502     t=      473.7
 GROUPROTATION> Rotating group COO by    -174.4279079558745     
 GROUPROTATION> Rotating group NH2 by     31.65011996522838     
 GROUPROTATION> Rotating group AMIDE by    -169.7021103082381     
 GROUPROTATION> Rotating group 2CH2CH3 by     150.7612521950394     
 GROUPROTATION> Rotating group O2CH2CH3 by    -34.63091774051246     
Qu       3422 E=      -58.8882901033 steps=  297 RMS= 0.47441E-04 Markov E=    -65.67628502     t=      473.9
 GROUPROTATION> Rotating group COO by    -109.0931262101289     
 GROUPROTATION> Rotating group NH2 by    -104.9925945679713     
 GROUPROTATION> Rotating group 2CH2CH3 by     42.59902058029988     
Qu       3423 E=      -66.3446716599 steps=  310 RMS= 0.79135E-04 Markov E=    -65.67628502     t=      474.0
 GROUPROTATION> Rotating group NH2 by    -10.05547306087172     
 GROUPROTATION> Rotating group AMIDE by    -10.80097717414381     
Qu       3424 E=      -66.3446715246 steps=  212 RMS= 0.57861E-04 Markov E=    -66.34467166     t=      474.2
 GROUPROTATION> Rotating group COO by    -83.39248953480730     
 GROUPROTATION> Rotating group CH2CH31 by     174.2400020825289     
 GROUPROTATION> Rotating group CH2CH32 by    -160.4633132790908     
Qu       3425 E=      -66.7417248870 steps=  256 RMS= 0.67972E-04 Markov E=    -66.34467152     t=      474.3
 GROUPROTATION> Rotating group COO by    -100.6911913499860     
 GROUPROTATION> Rotating group NH2 by     149.6804708958670     
Qu       3426 E=      -66.0781743479 steps=  243 RMS= 0.84320E-04 Markov E=    -66.74172489     t=      474.5
 GROUPROTATION> Rotating group AMIDE by     175.1738904877751     
 GROUPROTATION> Rotating group CH2CH32 by    -90.90599449859820     
Qu       3427 E=      -64.9480479533 steps=  223 RMS= 0.55729E-04 Markov E=    -66.07817435     t=      474.6
 GROUPROTATION> Rotating group COO by    -79.90878035897693     
 GROUPROTATION> Rotating group NH2 by    -93.57962112133609     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.3402404439928     
Qu       3428 E=      -61.0695334935 steps=  221 RMS= 0.64853E-04 Markov E=    -64.94804795     t=      474.7
 GROUPROTATION> Rotating group NH2 by     164.0551643398455     
 GROUPROTATION> Rotating group AMIDE by     85.88458701351385     
Qu       3429 E=      -68.3789792747 steps=  260 RMS= 0.98397E-04 Markov E=    -64.94804795     t=      474.8
 GROUPROTATION> Rotating group COO by     99.27934093524104     
 GROUPROTATION> Rotating group CH2CH32 by     147.9980386651371     
Qu       3430 E=      -67.2887568286 steps=  232 RMS= 0.48572E-04 Markov E=    -68.37897927     t=      475.0
 GROUPROTATION> Rotating group COO by     114.2528518366437     
 GROUPROTATION> Rotating group NH2 by     92.31615441181448     
 GROUPROTATION> Rotating group AMIDE by     50.45922792244176     
 GROUPROTATION> Rotating group CH2CH32 by     52.05192922934394     
 GROUPROTATION> Rotating group O2CH2CH3 by    -17.59093662638154     
Qu       3431 E=      -67.7948991652 steps=  234 RMS= 0.94285E-04 Markov E=    -68.37897927     t=      475.1
 GROUPROTATION> Rotating group CH2CH31 by    -16.28632546397231     
 GROUPROTATION> Rotating group 2CH2CH3 by     50.93665509277854     
Qu       3432 E=      -67.7948991706 steps=  246 RMS= 0.44869E-04 Markov E=    -67.79489917     t=      475.2
 GROUPROTATION> Rotating group COO by     154.5846599471556     
Qu       3433 E=      -67.7948990266 steps=  189 RMS= 0.99759E-04 Markov E=    -67.79489917     t=      475.3
 GROUPROTATION> Rotating group NH2 by     74.81449887710721     
 GROUPROTATION> Rotating group CH2CH32 by    -99.07798691006926     
Qu       3434 E=      -64.0051125619 steps=  240 RMS= 0.55677E-04 Markov E=    -67.79489903     t=      475.5
 GROUPROTATION> Rotating group COO by    -114.5585796016918     
 GROUPROTATION> Rotating group AMIDE by     85.40356407061461     
 GROUPROTATION> Rotating group CH2CH31 by     7.251347753933830     
Qu       3435 E=      -67.7948991699 steps=  266 RMS= 0.72142E-04 Markov E=    -67.79489903     t=      475.6
 GROUPROTATION> Rotating group COO by     101.3314562185741     
 GROUPROTATION> Rotating group NH2 by    -140.0525788247808     
 GROUPROTATION> Rotating group O2CH2CH3 by     171.9387719143755     
Qu       3436 E=      -65.7929313899 steps=  245 RMS= 0.62181E-04 Markov E=    -67.79489917     t=      475.8
 GROUPROTATION> Rotating group COO by     23.49886555682476     
 GROUPROTATION> Rotating group NH2 by    -103.9590681858583     
 GROUPROTATION> Rotating group AMIDE by    -22.35591005579577     
 GROUPROTATION> Rotating group CH2CH32 by    -36.06354083072721     
Qu       3437 E=      -68.3789789409 steps=  222 RMS= 0.21032E-04 Markov E=    -67.79489917     t=      475.9
 GROUPROTATION> Rotating group NH2 by     164.4454714307113     
 GROUPROTATION> Rotating group AMIDE by    -47.52963996299222     
Qu       3438 E=      -67.7948991701 steps=  243 RMS= 0.52465E-04 Markov E=    -68.37897894     t=      476.0
 GROUPROTATION> Rotating group NH2 by     56.19658102830856     
 GROUPROTATION> Rotating group AMIDE by     68.41696333979378     
 GROUPROTATION> Rotating group CH2CH31 by     47.79950880877299     
Qu       3439 E=      -67.7948991698 steps=  248 RMS= 0.72748E-04 Markov E=    -67.79489917     t=      476.2
 GROUPROTATION> Rotating group COO by     175.4943003998750     
 GROUPROTATION> Rotating group NH2 by    -177.2383311579578     
 GROUPROTATION> Rotating group CH2CH31 by     20.28675491009240     
 GROUPROTATION> Rotating group O2CH2CH3 by    -159.8920335100498     
Qu       3440 E=      -65.7929312545 steps=  214 RMS= 0.96177E-04 Markov E=    -67.79489917     t=      476.3
 GROUPROTATION> Rotating group COO by    -99.65359375547264     
 GROUPROTATION> Rotating group NH2 by     164.0750225140951     
 GROUPROTATION> Rotating group 2CH2CH3 by    -104.4462213273641     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.22898920207557     
Qu       3441 E=      -57.7713876795 steps=  249 RMS= 0.85110E-04 Markov E=    -65.79293125     t=      476.4
 GROUPROTATION> Rotating group COO by    -32.78771044289660     
 GROUPROTATION> Rotating group NH2 by     94.78067592573656     
 GROUPROTATION> Rotating group AMIDE by     5.447970339884236     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.18872848184385     
Qu       3442 E=      -65.4174788225 steps=  215 RMS= 0.85821E-04 Markov E=    -65.79293125     t=      476.5
 GROUPROTATION> Rotating group COO by     96.95881368983501     
 GROUPROTATION> Rotating group NH2 by     19.32987264886022     
 GROUPROTATION> Rotating group AMIDE by    -61.42321358337101     
 GROUPROTATION> Rotating group CH2CH32 by    -129.4254251179417     
Qu       3443 E=      -61.8569445248 steps=  253 RMS= 0.60420E-04 Markov E=    -65.41747882     t=      476.7
 GROUPROTATION> Rotating group COO by    -104.1284031306372     
 GROUPROTATION> Rotating group CH2CH32 by     72.51799160701874     
Qu       3444 E=      -63.9949487073 steps=  259 RMS= 0.93157E-04 Markov E=    -65.41747882     t=      476.8
 GROUPROTATION> Rotating group NH2 by    -119.5853394245089     
 GROUPROTATION> Rotating group CH2CH31 by    -17.52882952327587     
 GROUPROTATION> Rotating group O2CH2CH3 by    -154.2591356447734     
Qu       3445 E=      -68.3789792751 steps=  248 RMS= 0.44992E-04 Markov E=    -65.41747882     t=      477.0
 GROUPROTATION> Rotating group COO by    -92.72600172419003     
 GROUPROTATION> Rotating group NH2 by     97.95392013753683     
 GROUPROTATION> Rotating group CH2CH32 by    -86.01153200709062     
 GROUPROTATION> Rotating group O2CH2CH3 by    -148.7341488571418     
Qu       3446 E=      -61.8569445232 steps=  271 RMS= 0.72033E-04 Markov E=    -68.37897928     t=      477.1
 GROUPROTATION> Rotating group COO by     34.23001674713642     
 GROUPROTATION> Rotating group NH2 by     176.0012119529300     
 GROUPROTATION> Rotating group 2CH2CH3 by     78.52186182060957     
Qu       3447 E=      -64.6814488457 steps=  292 RMS= 0.88738E-04 Markov E=    -68.37897928     t=      477.3
 GROUPROTATION> Rotating group CH2CH31 by     90.73082902087536     
 GROUPROTATION> Rotating group 2CH2CH3 by     122.6035456305892     
 GROUPROTATION> Rotating group O2CH2CH3 by     113.2354056575947     
Qu       3448 E=      -64.1841249801 steps=  276 RMS= 0.48725E-04 Markov E=    -68.37897928     t=      477.4
 GROUPROTATION> Rotating group COO by    -79.41253462180309     
 GROUPROTATION> Rotating group AMIDE by     121.3904379822176     
Qu       3449 E=      -66.0634196848 steps=  252 RMS= 0.35606E-04 Markov E=    -68.37897928     t=      477.6
 GROUPROTATION> Rotating group COO by     55.23029410569163     
 GROUPROTATION> Rotating group AMIDE by    -4.924092457201779     
 GROUPROTATION> Rotating group CH2CH31 by     73.77363208187668     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.1789008462276     
Qu       3450 E=      -65.8033268972 steps=  253 RMS= 0.92687E-04 Markov E=    -68.37897928     t=      477.7
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 AMIDE by     158.3688007534658     
 GROUPROTATION> Rotating group CH2CH31 by    -18.56927418766624     
 GROUPROTATION> Rotating group CH2CH32 by     179.2634036403140     
Qu       3451 E=      -63.6994901170 steps=  259 RMS= 0.67576E-04 Markov E=    -65.80332690     t=      477.9
 GROUPROTATION> Rotating group NH2 by     70.36014122466972     
 GROUPROTATION> Rotating group AMIDE by     151.6285100248343     
Qu       3452 E=      -63.6023666834 steps=  229 RMS= 0.74478E-04 Markov E=    -65.80332690     t=      478.0
 GROUPROTATION> Rotating group COO by    -149.1072297878455     
 GROUPROTATION> Rotating group CH2CH32 by    -159.7576527219057     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.9791946773829     
Qu       3453 E=      -66.9138844066 steps=  239 RMS= 0.90487E-04 Markov E=    -65.80332690     t=      478.1
 GROUPROTATION> Rotating group NH2 by    -24.82453838340214     
 GROUPROTATION> Rotating group AMIDE by    -106.2194763657350     
Qu       3454 E=      -64.5501259809 steps=  236 RMS= 0.24569E-04 Markov E=    -66.91388441     t=      478.3
 GROUPROTATION> Rotating group NH2 by    -178.8824837058836     
 GROUPROTATION> Rotating group 2CH2CH3 by     75.04072418545799     
Qu       3455 E=      -64.9982469156 steps=  275 RMS= 0.82405E-04 Markov E=    -66.91388441     t=      478.4
 GROUPROTATION> Rotating group COO by    -165.7517797937975     
 GROUPROTATION> Rotating group NH2 by    -94.09617590656920     
 GROUPROTATION> Rotating group AMIDE by     52.48983589466850     
 GROUPROTATION> Rotating group CH2CH31 by    -99.33489365567482     
 GROUPROTATION> Rotating group 2CH2CH3 by    -43.58057991058648     
Qu       3456 E=      -64.0051125609 steps=  281 RMS= 0.67100E-04 Markov E=    -66.91388441     t=      478.6
 GROUPROTATION> Rotating group NH2 by     40.13944207138898     
 GROUPROTATION> Rotating group O2CH2CH3 by     24.35831385641432     
Qu       3457 E=      -66.9138844095 steps=  230 RMS= 0.21367E-04 Markov E=    -66.91388441     t=      478.7
 GROUPROTATION> Rotating group COO by     132.9463047080789     
 GROUPROTATION> Rotating group NH2 by    -22.20402233444807     
 GROUPROTATION> Rotating group CH2CH31 by     145.3337612914463     
 GROUPROTATION> Rotating group CH2CH32 by     55.06877511426510     
 GROUPROTATION> Rotating group 2CH2CH3 by     23.95481388954893     
 GROUPROTATION> Rotating group O2CH2CH3 by     120.3796750208241     
Qu       3458 E=      -67.3979669968 steps=  307 RMS= 0.96551E-04 Markov E=    -66.91388441     t=      478.9
 GROUPROTATION> Rotating group COO by    -105.4954844792924     
 GROUPROTATION> Rotating group AMIDE by     143.5318085721023     
Qu       3459 E=      -64.9372019043 steps=  249 RMS= 0.37736E-04 Markov E=    -67.39796700     t=      479.0
 GROUPROTATION> Rotating group COO by    -74.52678152813995     
 GROUPROTATION> Rotating group NH2 by     125.8030316541319     
 GROUPROTATION> Rotating group O2CH2CH3 by     65.74785686829850     
Qu       3460 E=      -66.7964192778 steps=  291 RMS= 0.68949E-04 Markov E=    -67.39796700     t=      479.2
 GROUPROTATION> Rotating group NH2 by    -29.18288642037028     
 GROUPROTATION> Rotating group AMIDE by     9.241983415197383     
 GROUPROTATION> Rotating group 2CH2CH3 by     76.35610134658982     
Qu       3461 E=      -66.7964192760 steps=  322 RMS= 0.94573E-04 Markov E=    -66.79641928     t=      479.4
 GROUPROTATION> Rotating group CH2CH31 by    -22.84017797343382     
 GROUPROTATION> Rotating group O2CH2CH3 by     174.6131984820751     
Qu       3462 E=      -65.2723533587 steps=  233 RMS= 0.52175E-04 Markov E=    -66.79641928     t=      479.5
 GROUPROTATION> Rotating group COO by    -35.65853785707139     
 GROUPROTATION> Rotating group NH2 by    -112.5488629927205     
 GROUPROTATION> Rotating group AMIDE by    -172.5224278388970     
 GROUPROTATION> Rotating group CH2CH31 by     133.3847737789891     
Qu       3463 E=      -61.4702754057 steps=  230 RMS= 0.31887E-04 Markov E=    -66.79641928     t=      479.6
 GROUPROTATION> Rotating group COO by     179.7804344799969     
 GROUPROTATION> Rotating group NH2 by     108.2224516243206     
 GROUPROTATION> Rotating group AMIDE by     76.19180377985990     
 GROUPROTATION> Rotating group CH2CH32 by     172.9404561913840     
 GROUPROTATION> Rotating group 2CH2CH3 by     155.0110441023920     
Qu       3464 E=      -63.5883823044 steps=  369 RMS= 0.46230E-04 Markov E=    -66.79641928     t=      479.9
 GROUPROTATION> Rotating group CH2CH31 by     86.71072808872542     
Qu       3465 E=      -63.4950867133 steps=  220 RMS= 0.15262E-04 Markov E=    -66.79641928     t=      480.0
 GROUPROTATION> Rotating group COO by    -174.9723870947548     
Qu       3466 E=      -66.7964182447 steps=  154 RMS= 0.85103E-04 Markov E=    -66.79641928     t=      480.1
 GROUPROTATION> Rotating group O2CH2CH3 by    -41.67773998709901     
Qu       3467 E=      -66.7964188172 steps=  244 RMS= 0.90778E-04 Markov E=    -66.79641824     t=      480.2
 GROUPROTATION> Rotating group COO by    -15.67077052070238     
 GROUPROTATION> Rotating group NH2 by     105.6958895562634     
Qu       3468 E=      -66.2312661243 steps=  208 RMS= 0.84197E-04 Markov E=    -66.79641882     t=      480.3
 GROUPROTATION> Rotating group COO by    -3.542837139243789     
 GROUPROTATION> Rotating group NH2 by     89.92845131099914     
 GROUPROTATION> Rotating group CH2CH32 by     17.63772646955974     
Qu       3469 E=      -66.2312661656 steps=  218 RMS= 0.32086E-04 Markov E=    -66.79641882     t=      480.4
 GROUPROTATION> Rotating group COO by     168.8015183733281     
 GROUPROTATION> Rotating group NH2 by    -5.748193408420366     
 GROUPROTATION> Rotating group AMIDE by     58.97687146108373     
 GROUPROTATION> Rotating group CH2CH32 by     123.2330087884129     
 GROUPROTATION> Rotating group 2CH2CH3 by     144.9698080547537     
Qu       3470 E=      -63.7938610767 steps=  330 RMS= 0.53444E-04 Markov E=    -66.23126617     t=      480.6
 GROUPROTATION> Rotating group NH2 by     58.88131574566010     
Qu       3471 E=      -67.3979664112 steps=  221 RMS= 0.71179E-04 Markov E=    -66.23126617     t=      480.8
 GROUPROTATION> Rotating group COO by     76.15013099143242     
 GROUPROTATION> Rotating group NH2 by    -63.31761589263810     
 GROUPROTATION> Rotating group CH2CH32 by     11.11796035656232     
 GROUPROTATION> Rotating group O2CH2CH3 by     49.52460030144562     
Qu       3472 E=      -67.3979665067 steps=  298 RMS= 0.89688E-04 Markov E=    -67.39796641     t=      480.9
 GROUPROTATION> Rotating group 2CH2CH3 by    -142.5778849514369     
Qu       3473 E=      -65.6872607059 steps=  270 RMS= 0.78740E-04 Markov E=    -67.39796651     t=      481.1
 GROUPROTATION> Rotating group COO by    -29.48423158424523     
 GROUPROTATION> Rotating group NH2 by    -152.9662122766341     
 GROUPROTATION> Rotating group CH2CH31 by    -141.7451636542169     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.1172831266242     
Qu       3474 E=      -62.2464357203 steps=  216 RMS= 0.80038E-04 Markov E=    -67.39796651     t=      481.2
 GROUPROTATION> Rotating group COO by     41.76064244281702     
 GROUPROTATION> Rotating group CH2CH31 by    -66.00630417723025     
 GROUPROTATION> Rotating group CH2CH32 by    -88.15933251717541     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.6545107479193     
 GROUPROTATION> Rotating group O2CH2CH3 by     107.8113686088919     
Qu       3475 E=      -58.5027275496 steps=  258 RMS= 0.53277E-04 Markov E=    -67.39796651     t=      481.4
 GROUPROTATION> Rotating group COO by    -17.51809711860018     
 GROUPROTATION> Rotating group NH2 by     1.014225374784044     
 GROUPROTATION> Rotating group CH2CH31 by     28.18443007847666     
Qu       3476 E=      -67.3979664472 steps=  214 RMS= 0.55947E-04 Markov E=    -67.39796651     t=      481.5
 GROUPROTATION> Rotating group COO by    -172.2654589744567     
 GROUPROTATION> Rotating group NH2 by    -83.21926672411719     
 GROUPROTATION> Rotating group AMIDE by    -138.9979933347495     
Qu       3477 E=      -63.8704543692 steps=  210 RMS= 0.42964E-04 Markov E=    -67.39796645     t=      481.6
 GROUPROTATION> Rotating group COO by     100.2467623607514     
 GROUPROTATION> Rotating group AMIDE by     102.8555791633444     
 GROUPROTATION> Rotating group CH2CH31 by    -75.47264541241537     
 GROUPROTATION> Rotating group CH2CH32 by     127.2055134075338     
Qu       3478 E=      -65.8033268984 steps=  265 RMS= 0.69228E-04 Markov E=    -67.39796645     t=      481.7
 GROUPROTATION> Rotating group COO by     138.1722269644145     
 GROUPROTATION> Rotating group AMIDE by    -96.80635140802266     
 GROUPROTATION> Rotating group CH2CH31 by    -12.35396426312808     
 GROUPROTATION> Rotating group CH2CH32 by     165.7933337423390     
Qu       3479 E=      -61.7894940098 steps=  262 RMS= 0.56050E-04 Markov E=    -65.80332690     t=      481.9
Qu       3480 E=      -65.8033268984 steps=    0 RMS= 0.69228E-04 Markov E=    -65.80332690     t=      481.9
 GROUPROTATION> Rotating group COO by     31.54060668447573     
 GROUPROTATION> Rotating group NH2 by    -65.46927353253490     
 GROUPROTATION> Rotating group CH2CH31 by    -104.9025576397914     
 GROUPROTATION> Rotating group CH2CH32 by     160.7359446172072     
 GROUPROTATION> Rotating group O2CH2CH3 by     178.6179066788391     
Qu       3481 E=      -65.1102145409 steps=  263 RMS= 0.84829E-04 Markov E=    -65.80332690     t=      482.0
 GROUPROTATION> Rotating group COO by    -39.02516165741476     
 GROUPROTATION> Rotating group O2CH2CH3 by     77.38663386943932     
Qu       3482 E=      -65.8033268985 steps=  288 RMS= 0.96184E-04 Markov E=    -65.80332690     t=      482.2
 GROUPROTATION> Rotating group COO by    -65.88778339721711     
 GROUPROTATION> Rotating group NH2 by     85.68525061386013     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.94598085393969     
Qu       3483 E=      -65.2549830919 steps=  273 RMS= 0.55553E-04 Markov E=    -65.80332690     t=      482.4
 GROUPROTATION> Rotating group COO by    -19.04789366161623     
 GROUPROTATION> Rotating group NH2 by    -15.70299125765507     
 GROUPROTATION> Rotating group AMIDE by     154.2249056888100     
Qu       3484 E=      -63.6023667040 steps=  222 RMS= 0.82941E-04 Markov E=    -65.25498309     t=      482.5
 GROUPROTATION> Rotating group COO by    -37.68676573924470     
 GROUPROTATION> Rotating group NH2 by     30.76711162101727     
 GROUPROTATION> Rotating group CH2CH32 by     140.3063785720384     
Qu       3485 E=      -61.8973170715 steps=  241 RMS= 0.63545E-04 Markov E=    -63.60236670     t=      482.6
 GROUPROTATION> Rotating group COO by     97.36768601322821     
 GROUPROTATION> Rotating group 2CH2CH3 by     16.03131253227229     
 GROUPROTATION> Rotating group O2CH2CH3 by     137.4289665918105     
Qu       3486 E=      -61.8420051565 steps=  248 RMS= 0.27908E-04 Markov E=    -63.60236670     t=      482.7
 GROUPROTATION> Rotating group NH2 by     26.86761056718784     
 GROUPROTATION> Rotating group CH2CH31 by    -86.40301684327559     
 GROUPROTATION> Rotating group CH2CH32 by    -93.44856343023076     
 GROUPROTATION> Rotating group 2CH2CH3 by     129.6203930198934     
 GROUPROTATION> Rotating group O2CH2CH3 by    -120.7503425010717     
Qu       3487 E=      -61.6007553873 steps=  359 RMS= 0.76180E-04 Markov E=    -63.60236670     t=      483.0
 GROUPROTATION> Rotating group COO by     127.7484369249817     
Qu       3488 E=      -61.6007548293 steps=  206 RMS= 0.52671E-04 Markov E=    -61.60075539     t=      483.1
 GROUPROTATION> Rotating group COO by    -136.5098500760573     
 GROUPROTATION> Rotating group NH2 by    -21.38056283003388     
 GROUPROTATION> Rotating group AMIDE by    -21.60607071799632     
 GROUPROTATION> Rotating group CH2CH31 by    -175.5700638169639     
Qu       3489 E=      -63.8008436054 steps=  225 RMS= 0.63408E-04 Markov E=    -61.60075483     t=      483.2
 GROUPROTATION> Rotating group COO by    -146.9439417682672     
 GROUPROTATION> Rotating group CH2CH32 by    -12.08318290058792     
Qu       3490 E=      -63.8008431124 steps=  212 RMS= 0.59803E-04 Markov E=    -63.80084361     t=      483.3
 GROUPROTATION> Rotating group COO by     8.482268843780449     
 GROUPROTATION> Rotating group NH2 by    -172.8196029465382     
 GROUPROTATION> Rotating group AMIDE by    -112.8863592353769     
 GROUPROTATION> Rotating group CH2CH31 by     9.781309496565704     
Qu       3491 E=      -66.0394690503 steps=  261 RMS= 0.23181E-04 Markov E=    -63.80084311     t=      483.5
 GROUPROTATION> Rotating group COO by    -162.9918202259106     
 GROUPROTATION> Rotating group NH2 by    -110.1216624725307     
 GROUPROTATION> Rotating group AMIDE by    -10.74702210518550     
Qu       3492 E=      -64.9982474990 steps=  232 RMS= 0.45703E-04 Markov E=    -66.03946905     t=      483.6
 GROUPROTATION> Rotating group COO by    -36.05555341874587     
 GROUPROTATION> Rotating group CH2CH31 by    -162.6939719644302     
Qu       3493 E=      -62.8140201334 steps=  210 RMS= 0.84769E-04 Markov E=    -64.99824750     t=      483.7
 GROUPROTATION> Rotating group NH2 by     7.435236718584761     
Qu       3494 E=      -64.9982472869 steps=  195 RMS= 0.90235E-04 Markov E=    -64.99824750     t=      483.8
 GROUPROTATION> Rotating group COO by    -40.31190606717863     
 GROUPROTATION> Rotating group CH2CH32 by    -73.34313801187616     
 GROUPROTATION> Rotating group 2CH2CH3 by    -15.26800713797374     
Qu       3495 E=      -63.1801135182 steps=  237 RMS= 0.48673E-04 Markov E=    -64.99824729     t=      484.0
 GROUPROTATION> Rotating group AMIDE by     27.20134651020647     
 GROUPROTATION> Rotating group CH2CH31 by    -93.24215504724846     
 GROUPROTATION> Rotating group 2CH2CH3 by     82.75939519026588     
 GROUPROTATION> Rotating group O2CH2CH3 by    -106.7860213169448     
Qu       3496 E=      -62.8140206797 steps=  306 RMS= 0.51823E-04 Markov E=    -64.99824729     t=      484.1
 GROUPROTATION> Rotating group COO by     165.4032920626067     
 GROUPROTATION> Rotating group CH2CH31 by     169.6409843358311     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.54395613293565     
 GROUPROTATION> Rotating group O2CH2CH3 by     83.77031834917202     
Qu       3497 E=      -55.7646742960 steps=  307 RMS= 0.62101E-04 Markov E=    -64.99824729     t=      484.3
 GROUPROTATION> Rotating group NH2 by    -24.80569710377422     
 GROUPROTATION> Rotating group AMIDE by     63.95380265494014     
 GROUPROTATION> Rotating group CH2CH32 by    -137.7712021220520     
 GROUPROTATION> Rotating group O2CH2CH3 by    -173.6204358684186     
Qu       3498 E=      -62.4047244541 steps=  336 RMS= 0.65058E-04 Markov E=    -64.99824729     t=      484.5
 GROUPROTATION> Rotating group NH2 by    -35.41177021379028     
 GROUPROTATION> Rotating group CH2CH31 by    -85.95519971442904     
 GROUPROTATION> Rotating group CH2CH32 by    4.3950096697518148E-002
 GROUPROTATION> Rotating group O2CH2CH3 by     108.8364337944805     
Qu       3499 E=      -61.1143607292 steps=  295 RMS= 0.85642E-04 Markov E=    -64.99824729     t=      484.7
 GROUPROTATION> Rotating group NH2 by    -145.4734883996041     
 GROUPROTATION> Rotating group AMIDE by     92.19989226886285     
Qu       3500 E=      -65.6846340018 steps=  256 RMS= 0.41918E-04 Markov E=    -64.99824729     t=      484.8
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 2CH2CH3 by     38.74804229979900     
 GROUPROTATION> Rotating group O2CH2CH3 by     32.65306865555964     
Qu       3501 E=      -65.3581769445 steps=  225 RMS= 0.41737E-04 Markov E=    -65.68463400     t=      485.0
 GROUPROTATION> Rotating group AMIDE by    -115.3411121809322     
 GROUPROTATION> Rotating group CH2CH31 by    -127.0381937212841     
Qu       3502 E=      -61.6007553878 steps=  245 RMS= 0.89695E-04 Markov E=    -65.68463400     t=      485.1
 GROUPROTATION> Rotating group COO by     78.16800695320795     
 GROUPROTATION> Rotating group NH2 by    -161.9671582286968     
 GROUPROTATION> Rotating group AMIDE by     19.80448510474941     
Qu       3503 E=      -66.0394695231 steps=  236 RMS= 0.97724E-04 Markov E=    -65.68463400     t=      485.2
 GROUPROTATION> Rotating group COO by     88.41293678534744     
 GROUPROTATION> Rotating group NH2 by     18.26684373290291     
 GROUPROTATION> Rotating group AMIDE by     96.39547164573520     
Qu       3504 E=      -66.0394695242 steps=  269 RMS= 0.48412E-04 Markov E=    -66.03946952     t=      485.4
 GROUPROTATION> Rotating group COO by     174.1830081380435     
 GROUPROTATION> Rotating group NH2 by    -52.13776648705978     
 GROUPROTATION> Rotating group CH2CH31 by    -102.5733037008861     
 GROUPROTATION> Rotating group CH2CH32 by     125.3022228135041     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.4321282011694     
 GROUPROTATION> Rotating group O2CH2CH3 by    -82.04575580035727     
Qu       3505 E=      -68.3789789402 steps=  254 RMS= 0.50104E-04 Markov E=    -66.03946952     t=      485.5
 GROUPROTATION> Rotating group AMIDE by     115.5594249875864     
 GROUPROTATION> Rotating group CH2CH31 by    -102.3236937874877     
Qu       3506 E=      -67.5412845544 steps=  251 RMS= 0.19546E-04 Markov E=    -68.37897894     t=      485.7
 GROUPROTATION> Rotating group COO by    -179.9055633423592     
 GROUPROTATION> Rotating group CH2CH32 by    -94.22243338505409     
Qu       3507 E=      -65.2359962545 steps=  205 RMS= 0.92566E-04 Markov E=    -68.37897894     t=      485.8
 GROUPROTATION> Rotating group NH2 by    -38.13621074871764     
 GROUPROTATION> Rotating group AMIDE by    -133.0625064813363     
Qu       3508 E=      -66.0634192552 steps=  218 RMS= 0.89594E-04 Markov E=    -68.37897894     t=      485.9
 GROUPROTATION> Rotating group COO by     165.2858274303623     
 GROUPROTATION> Rotating group AMIDE by    -45.10042302945420     
 GROUPROTATION> Rotating group O2CH2CH3 by     151.0417629795363     
Qu       3509 E=      -65.7929314324 steps=  242 RMS= 0.99582E-04 Markov E=    -68.37897894     t=      486.0
 GROUPROTATION> Rotating group COO by    -25.00243371180088     
 GROUPROTATION> Rotating group NH2 by     77.57646912957549     
 GROUPROTATION> Rotating group AMIDE by    -175.0440223083930     
 GROUPROTATION> Rotating group CH2CH31 by    -6.877079100282373     
 GROUPROTATION> Rotating group CH2CH32 by    -33.36424206517705     
 GROUPROTATION> Rotating group 2CH2CH3 by     169.2096363457477     
 GROUPROTATION> Rotating group O2CH2CH3 by     45.56034200365259     
Qu       3510 E=      -63.6845024570 steps=  369 RMS= 0.64353E-04 Markov E=    -68.37897894     t=      486.3
 GROUPROTATION> Rotating group CH2CH31 by     149.5509957928103     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.9417567356010     
 GROUPROTATION> Rotating group O2CH2CH3 by     64.88004260553647     
Qu       3511 E=      -64.1841246321 steps=  242 RMS= 0.63671E-04 Markov E=    -68.37897894     t=      486.4
 GROUPROTATION> Rotating group COO by     127.4048324240125     
 GROUPROTATION> Rotating group CH2CH31 by    -17.55903587420777     
 GROUPROTATION> Rotating group O2CH2CH3 by    -51.48013044636131     
Qu       3512 E=      -68.3789792625 steps=  267 RMS= 0.64591E-04 Markov E=    -68.37897894     t=      486.5
 GROUPROTATION> Rotating group COO by    -14.56845424674255     
 GROUPROTATION> Rotating group NH2 by     6.251872896392392     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.9412578037748     
Qu       3513 E=      -65.7929314079 steps=  246 RMS= 0.73224E-04 Markov E=    -68.37897926     t=      486.7
 GROUPROTATION> Rotating group COO by    -72.64367248855312     
 GROUPROTATION> Rotating group AMIDE by    -163.3202804413786     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.9869783256649     
Qu       3514 E=      -62.0722780984 steps=  240 RMS= 0.67260E-04 Markov E=    -68.37897926     t=      486.8
 GROUPROTATION> Rotating group COO by    -44.37149362760851     
 GROUPROTATION> Rotating group NH2 by     128.3878351638008     
 GROUPROTATION> Rotating group 2CH2CH3 by     41.59458371534492     
Qu       3515 E=      -67.7948994180 steps=  238 RMS= 0.46710E-04 Markov E=    -68.37897926     t=      487.0
 GROUPROTATION> Rotating group COO by     136.8684538463832     
 GROUPROTATION> Rotating group NH2 by    -68.74699675830486     
 GROUPROTATION> Rotating group CH2CH31 by    -150.9072513375419     
Qu       3516 E=      -67.5412843538 steps=  229 RMS= 0.84725E-04 Markov E=    -67.79489942     t=      487.1
 GROUPROTATION> Rotating group COO by     59.55701383525934     
 GROUPROTATION> Rotating group AMIDE by     169.3498915597528     
 GROUPROTATION> Rotating group O2CH2CH3 by     99.36287546811714     
Qu       3517 E=      -64.3977034789 steps=  231 RMS= 0.69374E-04 Markov E=    -67.54128435     t=      487.2
 GROUPROTATION> Rotating group NH2 by     4.619205244800000     
 GROUPROTATION> Rotating group CH2CH32 by    -123.5198884294327     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.0084711191734     
Qu       3518 E=      -67.3979665077 steps=  272 RMS= 0.58033E-04 Markov E=    -67.54128435     t=      487.4
 GROUPROTATION> Rotating group COO by    -56.57082742482908     
 GROUPROTATION> Rotating group CH2CH32 by    -54.18223499956097     
 GROUPROTATION> Rotating group O2CH2CH3 by     163.3835626320030     
Qu       3519 E=      -65.2133344899 steps=  244 RMS= 0.60565E-04 Markov E=    -67.39796651     t=      487.5
 GROUPROTATION> Rotating group COO by    -38.26765631201371     
 GROUPROTATION> Rotating group AMIDE by    -125.9578391152547     
 GROUPROTATION> Rotating group 2CH2CH3 by     179.4792054009247     
 GROUPROTATION> Rotating group O2CH2CH3 by    -23.82126151645387     
Qu       3520 E=      -63.2649137036 steps=  248 RMS= 0.57997E-04 Markov E=    -67.39796651     t=      487.6
 GROUPROTATION> Rotating group CH2CH31 by    -43.99653600706215     
 GROUPROTATION> Rotating group O2CH2CH3 by    -20.54028045725545     
Qu       3521 E=      -67.3979664838 steps=  248 RMS= 0.81288E-04 Markov E=    -67.39796651     t=      487.8
 GROUPROTATION> Rotating group AMIDE by    -20.79279445393268     
 GROUPROTATION> Rotating group CH2CH32 by     112.0569530404049     
Qu       3522 E=      -66.4827163187 steps=  211 RMS= 0.85675E-04 Markov E=    -67.39796648     t=      487.9
 GROUPROTATION> Rotating group COO by     131.9130501999967     
 GROUPROTATION> Rotating group CH2CH31 by     93.98074653950454     
Qu       3523 E=      -65.8365431367 steps=  222 RMS= 0.71406E-04 Markov E=    -66.48271632     t=      488.0
 GROUPROTATION> Rotating group COO by     165.4240549065226     
 GROUPROTATION> Rotating group CH2CH31 by     64.38210128237101     
Qu       3524 E=      -65.8033264329 steps=  238 RMS= 0.45898E-04 Markov E=    -65.83654314     t=      488.1
 GROUPROTATION> Rotating group NH2 by    -137.8115163760006     
Qu       3525 E=      -64.6670859997 steps=  213 RMS= 0.27520E-04 Markov E=    -65.80332643     t=      488.3
 GROUPROTATION> Rotating group COO by     25.58894849539212     
 GROUPROTATION> Rotating group NH2 by    -47.34330512989391     
 GROUPROTATION> Rotating group AMIDE by    -100.4105598127246     
 GROUPROTATION> Rotating group CH2CH31 by    -34.30165868643957     
 GROUPROTATION> Rotating group 2CH2CH3 by     116.5124049624823     
Qu       3526 E=      -62.5084321608 steps=  291 RMS= 0.73551E-04 Markov E=    -65.80332643     t=      488.4
 GROUPROTATION> Rotating group COO by     34.16871750050047     
 GROUPROTATION> Rotating group AMIDE by    -35.58231134227358     
 GROUPROTATION> Rotating group CH2CH31 by     2.861227000809627     
Qu       3527 E=      -65.8033264168 steps=  227 RMS= 0.37627E-04 Markov E=    -65.80332643     t=      488.6
 GROUPROTATION> Rotating group COO by    -44.93881559870533     
 GROUPROTATION> Rotating group NH2 by    -46.21595315235933     
 GROUPROTATION> Rotating group AMIDE by    -84.23169965880858     
 GROUPROTATION> Rotating group CH2CH31 by    -133.6439966068439     
Qu       3528 E=      -63.5824014564 steps=  259 RMS= 0.57501E-04 Markov E=    -65.80332642     t=      488.7
 GROUPROTATION> Rotating group CH2CH31 by    -16.67124315635052     
 GROUPROTATION> Rotating group CH2CH32 by    -78.89136980148116     
 GROUPROTATION> Rotating group O2CH2CH3 by    -179.9347939666664     
Qu       3529 E=      -65.3241898152 steps=  234 RMS= 0.96784E-04 Markov E=    -65.80332642     t=      488.8
 GROUPROTATION> Rotating group COO by    -1.531922286999550     
 GROUPROTATION> Rotating group CH2CH32 by    -101.3130752485189     
Qu       3530 E=      -63.4628414993 steps=  224 RMS= 0.90556E-04 Markov E=    -65.32418982     t=      489.0
 GROUPROTATION> Rotating group AMIDE by    -149.3696620848877     
 GROUPROTATION> Rotating group CH2CH32 by    -108.2358462818738     
 GROUPROTATION> Rotating group O2CH2CH3 by     99.14122757019062     
Qu       3531 E=      -62.8181176992 steps=  254 RMS= 0.60670E-04 Markov E=    -65.32418982     t=      489.1
 GROUPROTATION> Rotating group COO by     27.05843973177783     
 GROUPROTATION> Rotating group NH2 by     21.81074203127810     
 GROUPROTATION> Rotating group CH2CH31 by     135.5694343550951     
 GROUPROTATION> Rotating group CH2CH32 by    -175.4098334004078     
 GROUPROTATION> Rotating group 2CH2CH3 by     30.48138367939450     
 GROUPROTATION> Rotating group O2CH2CH3 by     148.4356242698719     
Qu       3532 E=      -58.4230347436 steps=  243 RMS= 0.42139E-04 Markov E=    -62.81811770     t=      489.2
 GROUPROTATION> Rotating group COO by     40.49445780202579     
 GROUPROTATION> Rotating group NH2 by    -163.5723772961337     
 GROUPROTATION> Rotating group AMIDE by     123.4582548034049     
 GROUPROTATION> Rotating group CH2CH31 by    -19.20294495823372     
Qu       3533 E=      -63.9212264386 steps=  222 RMS= 0.91763E-04 Markov E=    -62.81811770     t=      489.4
 GROUPROTATION> Rotating group NH2 by     109.5873172552001     
 GROUPROTATION> Rotating group O2CH2CH3 by    -130.8478270233311     
Qu       3534 E=      -63.4628418466 steps=  229 RMS= 0.47418E-04 Markov E=    -63.92122644     t=      489.5
 GROUPROTATION> Rotating group NH2 by     17.80395359025796     
 GROUPROTATION> Rotating group CH2CH32 by    -50.23647643226573     
Qu       3535 E=      -63.7262615207 steps=  224 RMS= 0.43599E-04 Markov E=    -63.46284185     t=      489.6
 GROUPROTATION> Rotating group COO by     88.70839922563792     
 GROUPROTATION> Rotating group CH2CH32 by    -171.7876404284811     
Qu       3536 E=      -65.3241899993 steps=  241 RMS= 0.69669E-04 Markov E=    -63.72626152     t=      489.7
 GROUPROTATION> Rotating group NH2 by    -167.1830024054954     
 GROUPROTATION> Rotating group CH2CH31 by    -109.5387435957650     
Qu       3537 E=      -62.2602184912 steps=  222 RMS= 0.33341E-04 Markov E=    -65.32419000     t=      489.9
 GROUPROTATION> Rotating group COO by    -142.0951571657428     
 GROUPROTATION> Rotating group AMIDE by    -7.863924516440537     
 GROUPROTATION> Rotating group CH2CH31 by     2.103680668127090     
 GROUPROTATION> Rotating group 2CH2CH3 by     152.3452073793637     
Qu       3538 E=      -58.5027276873 steps=  205 RMS= 0.74071E-04 Markov E=    -65.32419000     t=      490.0
 GROUPROTATION> Rotating group NH2 by     4.226831540384657     
 GROUPROTATION> Rotating group CH2CH31 by    -87.05799258593679     
Qu       3539 E=      -63.5922020760 steps=  208 RMS= 0.61249E-04 Markov E=    -65.32419000     t=      490.1
 GROUPROTATION> Rotating group COO by     73.20313056367758     
Qu       3540 E=      -65.3241899833 steps=  214 RMS= 0.87473E-04 Markov E=    -65.32419000     t=      490.2
 GROUPROTATION> Rotating group NH2 by    -130.6558925263247     
 GROUPROTATION> Rotating group CH2CH32 by     29.22893771838801     
Qu       3541 E=      -63.9245529591 steps=  211 RMS= 0.63916E-04 Markov E=    -65.32418998     t=      490.3
Qu       3542 E=      -63.9245529591 steps=    0 RMS= 0.63916E-04 Markov E=    -63.92455296     t=      490.3
 GROUPROTATION> Rotating group NH2 by    -99.97045282300934     
 GROUPROTATION> Rotating group CH2CH32 by    -55.40592878918826     
Qu       3543 E=      -64.4338669730 steps=  226 RMS= 0.86900E-04 Markov E=    -63.92455296     t=      490.5
 GROUPROTATION> Rotating group CH2CH31 by    -159.2033200735794     
 GROUPROTATION> Rotating group CH2CH32 by    -166.1680587435104     
Qu       3544 E=      -64.2881928106 steps=  225 RMS= 0.53177E-04 Markov E=    -64.43386697     t=      490.6
 GROUPROTATION> Rotating group COO by    -116.6805236525757     
 GROUPROTATION> Rotating group NH2 by    -138.3835254837776     
 GROUPROTATION> Rotating group CH2CH31 by     16.02847212359946     
 GROUPROTATION> Rotating group CH2CH32 by     130.6760661747496     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.8928545830412     
Qu       3545 E=      -60.4500325415 steps=  220 RMS= 0.78706E-04 Markov E=    -64.43386697     t=      490.7
 GROUPROTATION> Rotating group NH2 by     120.1039364793350     
Qu       3546 E=      -63.9245530294 steps=  208 RMS= 0.92711E-04 Markov E=    -64.43386697     t=      490.8
 GROUPROTATION> Rotating group COO by    -96.45743385845230     
 GROUPROTATION> Rotating group 2CH2CH3 by     158.1772990711839     
 GROUPROTATION> Rotating group O2CH2CH3 by     138.3842362607478     
Qu       3547 E=      -61.9393181639 steps=  318 RMS= 0.57772E-04 Markov E=    -63.92455303     t=      491.0
 GROUPROTATION> Rotating group COO by    -130.4659363502980     
 GROUPROTATION> Rotating group NH2 by     25.47096131817350     
 GROUPROTATION> Rotating group CH2CH32 by     61.30962817746553     
Qu       3548 E=      -63.9245539348 steps=  233 RMS= 0.60322E-04 Markov E=    -63.92455303     t=      491.1
 GROUPROTATION> Rotating group NH2 by     99.56794126175151     
 GROUPROTATION> Rotating group CH2CH31 by    -46.75995814188736     
Qu       3549 E=      -65.3241905748 steps=  218 RMS= 0.90801E-04 Markov E=    -63.92455393     t=      491.3
 GROUPROTATION> Rotating group NH2 by    -89.58179521404347     
 GROUPROTATION> Rotating group AMIDE by    -65.84455249477966     
 GROUPROTATION> Rotating group CH2CH32 by     65.09488844336646     
 GROUPROTATION> Rotating group 2CH2CH3 by     18.09959439929941     
Qu       3550 E=      -64.0695960779 steps=  381 RMS= 0.94935E-04 Markov E=    -65.32419057     t=      491.5
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    -61.04904218718896     
 GROUPROTATION> Rotating group NH2 by     14.36583836790832     
 GROUPROTATION> Rotating group AMIDE by     130.9082510488138     
 GROUPROTATION> Rotating group CH2CH32 by    -130.4814820643207     
 GROUPROTATION> Rotating group O2CH2CH3 by    -168.4257539317720     
Qu       3551 E=      -63.4099481253 steps=  260 RMS= 0.98953E-04 Markov E=    -64.06959608     t=      491.7
 GROUPROTATION> Rotating group COO by    -15.83821448927892     
 GROUPROTATION> Rotating group NH2 by    -65.13139366149643     
 GROUPROTATION> Rotating group AMIDE by     165.2935836556437     
 GROUPROTATION> Rotating group CH2CH32 by    -25.13567103352354     
 GROUPROTATION> Rotating group O2CH2CH3 by     141.5051675998720     
Qu       3552 E=      -65.6846340245 steps=  338 RMS= 0.83675E-04 Markov E=    -63.40994813     t=      491.9
 GROUPROTATION> Rotating group COO by    -134.6278931744644     
 GROUPROTATION> Rotating group AMIDE by    -151.2965873026993     
 GROUPROTATION> Rotating group CH2CH32 by     179.8673440170184     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.891835811369691     
Qu       3553 E=      -62.0960410755 steps=  232 RMS= 0.92455E-04 Markov E=    -65.68463402     t=      492.0
 GROUPROTATION> Rotating group 2CH2CH3 by     171.6895495333258     
Qu       3554 E=      -66.3909809087 steps=  283 RMS= 0.92324E-04 Markov E=    -65.68463402     t=      492.1
 GROUPROTATION> Rotating group NH2 by     29.81774278630468     
 GROUPROTATION> Rotating group CH2CH32 by    -108.1208664590689     
 GROUPROTATION> Rotating group 2CH2CH3 by    -71.79920549755956     
Qu       3555 E=      -64.5367872366 steps=  310 RMS= 0.72857E-04 Markov E=    -66.39098091     t=      492.3
 GROUPROTATION> Rotating group COO by     145.3291458711770     
 GROUPROTATION> Rotating group NH2 by     77.00211433192428     
 GROUPROTATION> Rotating group AMIDE by    -137.6336940234821     
Qu       3556 E=      -64.6455798765 steps=  228 RMS= 0.71618E-04 Markov E=    -66.39098091     t=      492.4
 GROUPROTATION> Rotating group COO by     14.09519000984163     
 GROUPROTATION> Rotating group CH2CH32 by     17.06614237107402     
Qu       3557 E=      -64.6455799183 steps=  205 RMS= 0.19329E-04 Markov E=    -64.64557988     t=      492.6
 GROUPROTATION> Rotating group COO by    -13.45348327281389     
 GROUPROTATION> Rotating group CH2CH31 by    -172.2236966441673     
 GROUPROTATION> Rotating group CH2CH32 by    -31.70859929452090     
 GROUPROTATION> Rotating group 2CH2CH3 by    -9.815733041197934     
Qu       3558 E=      -62.4525219636 steps=  222 RMS= 0.51081E-04 Markov E=    -64.64557992     t=      492.7
 GROUPROTATION> Rotating group COO by     41.73912942912252     
 GROUPROTATION> Rotating group CH2CH32 by    -87.54608761682881     
 GROUPROTATION> Rotating group O2CH2CH3 by    -4.863216463154045     
Qu       3559 E=      -62.9239226384 steps=  204 RMS= 0.88677E-04 Markov E=    -64.64557992     t=      492.8
 GROUPROTATION> Rotating group NH2 by    -74.91597776282819     
 GROUPROTATION> Rotating group CH2CH31 by     125.7973214857872     
 GROUPROTATION> Rotating group 2CH2CH3 by     164.6905544714953     
 GROUPROTATION> Rotating group O2CH2CH3 by     132.6546963620385     
Qu       3560 E=      -60.0198771713 steps=  328 RMS= 0.80072E-04 Markov E=    -64.64557992     t=      493.0
 GROUPROTATION> Rotating group COO by     36.98356436530568     
 GROUPROTATION> Rotating group 2CH2CH3 by    -116.9525655911554     
 GROUPROTATION> Rotating group O2CH2CH3 by     178.7135308478888     
Qu       3561 E=      -55.5041487315 steps=  228 RMS= 0.63570E-04 Markov E=    -64.64557992     t=      493.1
 GROUPROTATION> Rotating group COO by     126.1305196052987     
 GROUPROTATION> Rotating group NH2 by    -171.5567549702708     
 GROUPROTATION> Rotating group AMIDE by     33.25587948182156     
 GROUPROTATION> Rotating group CH2CH32 by     127.5024949762620     
Qu       3562 E=      -65.2139290882 steps=  239 RMS= 0.29006E-04 Markov E=    -64.64557992     t=      493.2
 GROUPROTATION> Rotating group NH2 by    -169.1581809399049     
 GROUPROTATION> Rotating group CH2CH31 by     46.37661256293788     
 GROUPROTATION> Rotating group CH2CH32 by    -134.5165075718571     
 GROUPROTATION> Rotating group 2CH2CH3 by    -153.9002247906164     
 GROUPROTATION> Rotating group O2CH2CH3 by    -110.1823699916396     
Qu       3563 E=      -54.1238251019 steps=  269 RMS= 0.62572E-04 Markov E=    -65.21392909     t=      493.4
 GROUPROTATION> Rotating group COO by     102.5891722972482     
Qu       3564 E=      -65.2139286281 steps=  230 RMS= 0.37972E-04 Markov E=    -65.21392909     t=      493.5
 GROUPROTATION> Rotating group NH2 by     12.45001744925755     
 GROUPROTATION> Rotating group CH2CH31 by    -35.88055864550351     
 GROUPROTATION> Rotating group CH2CH32 by    -87.60021657668133     
Qu       3565 E=      -64.5501259470 steps=  216 RMS= 0.56220E-04 Markov E=    -65.21392863     t=      493.6
 GROUPROTATION> Rotating group COO by    -44.51768200948101     
 GROUPROTATION> Rotating group NH2 by    -48.10119093550797     
 GROUPROTATION> Rotating group AMIDE by     16.38781206656823     
 GROUPROTATION> Rotating group CH2CH32 by    -18.16521151366448     
 GROUPROTATION> Rotating group 2CH2CH3 by    -44.08476412298504     
 GROUPROTATION> Rotating group O2CH2CH3 by    -102.8202504200105     
Qu       3566 E=      -61.2422414373 steps=  272 RMS= 0.59226E-04 Markov E=    -65.21392863     t=      493.8
 GROUPROTATION> Rotating group COO by    -59.65356275069067     
 GROUPROTATION> Rotating group AMIDE by     126.9604960129054     
 GROUPROTATION> Rotating group CH2CH32 by     6.843585529382565     
Qu       3567 E=      -67.5682014686 steps=  231 RMS= 0.19425E-04 Markov E=    -65.21392863     t=      493.9
 GROUPROTATION> Rotating group COO by     114.9847172362568     
 GROUPROTATION> Rotating group NH2 by    -160.3184025822651     
 GROUPROTATION> Rotating group AMIDE by     82.23905779706385     
Qu       3568 E=      -66.3207391330 steps=  246 RMS= 0.17522E-04 Markov E=    -67.56820147     t=      494.1
 GROUPROTATION> Rotating group NH2 by     140.5209053763129     
 GROUPROTATION> Rotating group CH2CH31 by     54.13831617262399     
Qu       3569 E=      -65.5405246661 steps=  263 RMS= 0.93825E-04 Markov E=    -67.56820147     t=      494.2
 GROUPROTATION> Rotating group COO by    -36.05345647739456     
 GROUPROTATION> Rotating group NH2 by     141.1149461857382     
Qu       3570 E=      -67.0188032704 steps=  226 RMS= 0.90847E-04 Markov E=    -67.56820147     t=      494.3
 GROUPROTATION> Rotating group COO by     167.3610016977646     
 GROUPROTATION> Rotating group NH2 by     166.3659217591783     
 GROUPROTATION> Rotating group AMIDE by    -134.4285310604054     
 GROUPROTATION> Rotating group CH2CH31 by    -122.4358954519206     
 GROUPROTATION> Rotating group CH2CH32 by     97.74627201774840     
 GROUPROTATION> Rotating group O2CH2CH3 by    -75.72704735769723     
Qu       3571 E=      -63.8848405134 steps=  281 RMS= 0.51764E-04 Markov E=    -67.01880327     t=      494.5
 GROUPROTATION> Rotating group COO by     151.5460986310761     
 GROUPROTATION> Rotating group NH2 by     25.56431742805665     
Qu       3572 E=      -67.0188031777 steps=  206 RMS= 0.71689E-04 Markov E=    -67.01880327     t=      494.6
 GROUPROTATION> Rotating group O2CH2CH3 by    -99.25292360317404     
Qu       3573 E=      -63.4540692799 steps=  251 RMS= 0.95079E-04 Markov E=    -67.01880318     t=      494.8
 GROUPROTATION> Rotating group COO by     94.60599358072398     
 GROUPROTATION> Rotating group NH2 by     45.07032979508003     
 GROUPROTATION> Rotating group CH2CH31 by     163.8128916906902     
 GROUPROTATION> Rotating group CH2CH32 by     161.6151150811241     
Qu       3574 E=      -66.7417248879 steps=  266 RMS= 0.51746E-04 Markov E=    -67.01880318     t=      494.9
 GROUPROTATION> Rotating group COO by     66.72181122385227     
Qu       3575 E=      -66.7417244096 steps=  209 RMS= 0.74640E-04 Markov E=    -66.74172489     t=      495.0
 GROUPROTATION> Rotating group NH2 by     108.0627706592895     
 GROUPROTATION> Rotating group AMIDE by     170.0393013630148     
Qu       3576 E=      -63.8848399247 steps=  202 RMS= 0.81915E-04 Markov E=    -66.74172441     t=      495.1
 GROUPROTATION> Rotating group COO by    -13.60171052659426     
 GROUPROTATION> Rotating group 2CH2CH3 by    -152.2721610695423     
Qu       3577 E=      -62.6524433934 steps=  240 RMS= 0.65307E-04 Markov E=    -66.74172441     t=      495.3
 GROUPROTATION> Rotating group COO by    -167.5679206206838     
 GROUPROTATION> Rotating group NH2 by     161.4737796981627     
 GROUPROTATION> Rotating group CH2CH32 by    -177.0081886974259     
Qu       3578 E=      -56.6733266846 steps=  255 RMS= 0.97026E-04 Markov E=    -62.65244339     t=      495.4
 GROUPROTATION> Rotating group NH2 by     165.5978414735162     
 GROUPROTATION> Rotating group O2CH2CH3 by     82.10313151609816     
Qu       3579 E=      -65.2359963171 steps=  311 RMS= 0.52323E-04 Markov E=    -56.67332668     t=      495.6
 GROUPROTATION> Rotating group COO by     148.5789117670175     
 GROUPROTATION> Rotating group AMIDE by     103.3230741627084     
 GROUPROTATION> Rotating group CH2CH32 by    -88.95098419381381     
Qu       3580 E=      -64.9409658087 steps=  290 RMS= 0.47976E-04 Markov E=    -65.23599632     t=      495.7
 GROUPROTATION> Rotating group COO by     176.4312533811390     
 GROUPROTATION> Rotating group CH2CH31 by     172.5423620800846     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.375427580227672     
Qu       3581 E=      -66.9138842544 steps=  239 RMS= 0.84990E-04 Markov E=    -65.23599632     t=      495.9
 GROUPROTATION> Rotating group O2CH2CH3 by     110.8214670232975     
Qu       3582 E=      -66.0394690497 steps=  246 RMS= 0.50756E-04 Markov E=    -66.91388425     t=      496.0
 GROUPROTATION> Rotating group COO by    -27.23552779547245     
 GROUPROTATION> Rotating group CH2CH31 by    0.1704278759226874     
Qu       3583 E=      -66.9138842601 steps=  201 RMS= 0.84391E-04 Markov E=    -66.91388425     t=      496.1
 GROUPROTATION> Rotating group NH2 by     172.0107813624675     
 GROUPROTATION> Rotating group AMIDE by     143.0636357460096     
 GROUPROTATION> Rotating group 2CH2CH3 by    -77.01085786672640     
 GROUPROTATION> Rotating group O2CH2CH3 by    -131.1237069377845     
Qu       3584 E=      -61.0463326152 steps=  255 RMS= 0.63799E-04 Markov E=    -66.91388426     t=      496.3
 GROUPROTATION> Rotating group CH2CH31 by     32.60743591076819     
 GROUPROTATION> Rotating group CH2CH32 by   -0.7330072613166538     
Qu       3585 E=      -66.9138839033 steps=  205 RMS= 0.68449E-04 Markov E=    -66.91388426     t=      496.4
 GROUPROTATION> Rotating group COO by     179.0158711961692     
 GROUPROTATION> Rotating group NH2 by     81.43526301592414     
 GROUPROTATION> Rotating group AMIDE by    -172.9713926331302     
Qu       3586 E=      -64.6455802798 steps=  230 RMS= 0.53317E-04 Markov E=    -66.91388390     t=      496.5
 GROUPROTATION> Rotating group NH2 by     63.30798854023290     
 GROUPROTATION> Rotating group AMIDE by    -66.31918792858502     
 GROUPROTATION> Rotating group O2CH2CH3 by    -18.20065210555748     
Qu       3587 E=      -66.9138844089 steps=  258 RMS= 0.54841E-04 Markov E=    -66.91388390     t=      496.7
 GROUPROTATION> Rotating group COO by     158.3531331888440     
 GROUPROTATION> Rotating group CH2CH32 by    -179.1670287094841     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.97879629630241     
Qu       3588 E=      -64.8838409439 steps=  304 RMS= 0.69698E-04 Markov E=    -66.91388441     t=      496.8
 GROUPROTATION> Rotating group CH2CH31 by    -131.0822717603721     
 GROUPROTATION> Rotating group CH2CH32 by     32.09827462463365     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.35902874794641     
Qu       3589 E=      -65.8042006601 steps=  261 RMS= 0.41297E-04 Markov E=    -64.88384094     t=      497.0
 GROUPROTATION> Rotating group COO by     179.5463555061667     
 GROUPROTATION> Rotating group CH2CH32 by    -138.8143813035109     
Qu       3590 E=      -65.8365425066 steps=  218 RMS= 0.63390E-04 Markov E=    -65.80420066     t=      497.1
 GROUPROTATION> Rotating group CH2CH31 by    -166.0717828924687     
 GROUPROTATION> Rotating group CH2CH32 by     39.58687754041856     
 GROUPROTATION> Rotating group 2CH2CH3 by    -133.4220272042650     
Qu       3591 E=      -64.7664087346 steps=  336 RMS= 0.75763E-04 Markov E=    -65.83654251     t=      497.3
 GROUPROTATION> Rotating group COO by    -158.5304313019353     
 GROUPROTATION> Rotating group NH2 by     147.1216261460149     
 GROUPROTATION> Rotating group CH2CH31 by     116.9078481418849     
 GROUPROTATION> Rotating group CH2CH32 by     173.9330622193106     
Qu       3592 E=      -65.6846340237 steps=  245 RMS= 0.72988E-04 Markov E=    -65.83654251     t=      497.4
 GROUPROTATION> Rotating group COO by     148.4411023537197     
 GROUPROTATION> Rotating group NH2 by     139.1556032669548     
 GROUPROTATION> Rotating group AMIDE by    -116.9163953573845     
 GROUPROTATION> Rotating group CH2CH32 by    -165.8019973118017     
 GROUPROTATION> Rotating group O2CH2CH3 by    -3.911944868401922     
Qu       3593 E=      -60.9334604534 steps=  245 RMS= 0.35398E-04 Markov E=    -65.68463402     t=      497.6
 GROUPROTATION> Rotating group COO by    -110.5896310070353     
 GROUPROTATION> Rotating group NH2 by    -55.08940581468552     
 GROUPROTATION> Rotating group CH2CH31 by     58.41901758138329     
Qu       3594 E=      -66.7964189075 steps=  253 RMS= 0.62779E-04 Markov E=    -65.68463402     t=      497.7
 GROUPROTATION> Rotating group NH2 by    -110.4650631335007     
 GROUPROTATION> Rotating group AMIDE by     127.6312436239676     
 GROUPROTATION> Rotating group CH2CH31 by     77.51481925723731     
 GROUPROTATION> Rotating group 2CH2CH3 by    -91.53127806157076     
Qu       3595 E=      -61.5049076033 steps=  332 RMS= 0.66644E-04 Markov E=    -66.79641891     t=      497.9
 GROUPROTATION> Rotating group NH2 by     108.4721608963542     
 GROUPROTATION> Rotating group CH2CH31 by     127.9682651788363     
Qu       3596 E=      -62.7461278416 steps=  241 RMS= 0.55908E-04 Markov E=    -66.79641891     t=      498.0
 GROUPROTATION> Rotating group COO by     111.8388545073816     
 GROUPROTATION> Rotating group CH2CH31 by    -70.67544653110899     
Qu       3597 E=      -65.6846335263 steps=  234 RMS= 0.97707E-04 Markov E=    -66.79641891     t=      498.2
 GROUPROTATION> Rotating group COO by     91.62199162248184     
 GROUPROTATION> Rotating group CH2CH31 by    -121.9905928121224     
 GROUPROTATION> Rotating group 2CH2CH3 by     135.1104183150786     
Qu       3598 E=      -56.3070021996 steps=  232 RMS= 0.96402E-04 Markov E=    -65.68463353     t=      498.3
 GROUPROTATION> Rotating group COO by    -11.27898668991210     
 GROUPROTATION> Rotating group NH2 by     102.0097297353630     
 GROUPROTATION> Rotating group CH2CH32 by     110.1671849042578     
Qu       3599 E=      -64.6670866428 steps=  224 RMS= 0.11595E-04 Markov E=    -65.68463353     t=      498.4
 GROUPROTATION> Rotating group COO by     92.08391155267516     
 GROUPROTATION> Rotating group NH2 by     29.07121705973503     
 GROUPROTATION> Rotating group O2CH2CH3 by     11.42555053646688     
Qu       3600 E=      -65.6846336694 steps=  240 RMS= 0.81157E-04 Markov E=    -65.68463353     t=      498.6
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 CH2CH32 by    -45.87795891000994     
Qu       3601 E=      -65.6846336709 steps=  232 RMS= 0.46037E-04 Markov E=    -65.68463367     t=      498.7
 GROUPROTATION> Rotating group COO by     40.06036401481166     
 GROUPROTATION> Rotating group NH2 by     148.1047055130573     
 GROUPROTATION> Rotating group CH2CH32 by     43.52769202535336     
Qu       3602 E=      -64.9982469150 steps=  233 RMS= 0.87641E-04 Markov E=    -65.68463367     t=      498.9
 GROUPROTATION> Rotating group COO by    -162.8191257258740     
 GROUPROTATION> Rotating group CH2CH31 by    -131.1583517417428     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.5803526479270     
Qu       3603 E=      -64.0051125616 steps=  252 RMS= 0.43883E-04 Markov E=    -64.99824692     t=      499.0
Qu       3604 E=      -64.0051125616 steps=    0 RMS= 0.43883E-04 Markov E=    -64.00511256     t=      499.0
 GROUPROTATION> Rotating group COO by    -100.6873789356153     
 GROUPROTATION> Rotating group NH2 by    -155.3154827312163     
 GROUPROTATION> Rotating group CH2CH32 by     149.0095537348108     
Qu       3605 E=      -67.7948991700 steps=  250 RMS= 0.61873E-04 Markov E=    -64.00511256     t=      499.1
 GROUPROTATION> Rotating group COO by    -68.62158151578502     
 GROUPROTATION> Rotating group NH2 by     45.54327773934652     
 GROUPROTATION> Rotating group 2CH2CH3 by     157.0690165655375     
Qu       3606 E=      -64.0464198900 steps=  299 RMS= 0.75706E-04 Markov E=    -67.79489917     t=      499.3
 GROUPROTATION> Rotating group NH2 by     175.1295013104682     
 GROUPROTATION> Rotating group AMIDE by     117.1030188051624     
 GROUPROTATION> Rotating group CH2CH31 by    -10.19958817271300     
Qu       3607 E=      -64.9480474558 steps=  259 RMS= 0.82020E-04 Markov E=    -67.79489917     t=      499.5
 GROUPROTATION> Rotating group NH2 by     85.31197418691528     
 GROUPROTATION> Rotating group 2CH2CH3 by     167.1674090726904     
Qu       3608 E=      -64.6814482766 steps=  306 RMS= 0.67302E-04 Markov E=    -67.79489917     t=      499.6
 GROUPROTATION> Rotating group AMIDE by    -53.08988077438844     
 GROUPROTATION> Rotating group CH2CH31 by    -160.4359438988768     
 GROUPROTATION> Rotating group 2CH2CH3 by     41.10767221255829     
Qu       3609 E=      -67.1212038721 steps=  248 RMS= 0.96716E-04 Markov E=    -67.79489917     t=      499.8
 GROUPROTATION> Rotating group COO by     170.8395833993843     
 GROUPROTATION> Rotating group CH2CH31 by     134.6509491791320     
 GROUPROTATION> Rotating group CH2CH32 by    -178.3737961824978     
Qu       3610 E=      -64.5452271435 steps=  268 RMS= 0.72438E-04 Markov E=    -67.12120387     t=      499.9
 GROUPROTATION> Rotating group COO by    -128.1282005811223     
 GROUPROTATION> Rotating group CH2CH31 by    -5.744648169588262     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.8462906045463     
Qu       3611 E=      -64.0034456842 steps=  239 RMS= 0.50816E-04 Markov E=    -67.12120387     t=      500.1
 GROUPROTATION> Rotating group CH2CH32 by    -1.833040464316955     
 GROUPROTATION> Rotating group 2CH2CH3 by     146.3012141807072     
 GROUPROTATION> Rotating group O2CH2CH3 by    -64.62886111782686     
Qu       3612 E=      -65.6639971196 steps=  288 RMS= 0.95694E-04 Markov E=    -67.12120387     t=      500.2
 GROUPROTATION> Rotating group COO by    -85.68687099656039     
 GROUPROTATION> Rotating group NH2 by     72.46961835146413     
 GROUPROTATION> Rotating group CH2CH31 by    -40.97838937641144     
 GROUPROTATION> Rotating group CH2CH32 by    0.7648104257800936     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.6397518723326     
Qu       3613 E=      -64.8967902607 steps=  339 RMS= 0.76494E-04 Markov E=    -65.66399712     t=      500.4
 GROUPROTATION> Rotating group COO by     19.29945091279244     
 GROUPROTATION> Rotating group AMIDE by    -29.53103053718528     
 GROUPROTATION> Rotating group CH2CH31 by     66.53881805300742     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.1673986805556     
Qu       3614 E=      -63.7938602443 steps=  297 RMS= 0.94391E-04 Markov E=    -64.89679026     t=      500.6
 GROUPROTATION> Rotating group AMIDE by     84.16192832067165     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.6269916392677     
Qu       3615 E=      -58.5893225688 steps=  279 RMS= 0.62686E-04 Markov E=    -63.79386024     t=      500.8
 GROUPROTATION> Rotating group COO by    -50.42495262135712     
 GROUPROTATION> Rotating group CH2CH31 by     27.22241180419131     
 GROUPROTATION> Rotating group CH2CH32 by     92.18608221397557     
Qu       3616 E=      -63.5883823040 steps=  236 RMS= 0.49955E-04 Markov E=    -63.79386024     t=      500.9
 GROUPROTATION> Rotating group COO by    3.3723807548113882E-003
 GROUPROTATION> Rotating group NH2 by    -56.71950601009218     
 GROUPROTATION> Rotating group CH2CH32 by     178.2095568971499     
Qu       3617 E=      -61.4787355504 steps=  264 RMS= 0.80936E-04 Markov E=    -63.58838230     t=      501.0
 GROUPROTATION> Rotating group COO by     146.4800295379176     
 GROUPROTATION> Rotating group 2CH2CH3 by    -124.8928654783454     
Qu       3618 E=      -65.6751635605 steps=  251 RMS= 0.40320E-04 Markov E=    -63.58838230     t=      501.2
 GROUPROTATION> Rotating group COO by     125.9858586348966     
 GROUPROTATION> Rotating group AMIDE by    -123.8280743846133     
 GROUPROTATION> Rotating group CH2CH32 by     161.1766560737817     
Qu       3619 E=      -63.8704537631 steps=  233 RMS= 0.51981E-04 Markov E=    -65.67516356     t=      501.3
 GROUPROTATION> Rotating group COO by    -129.2387782555422     
 GROUPROTATION> Rotating group NH2 by    -140.6073832942186     
Qu       3620 E=      -66.2258627457 steps=  225 RMS= 0.15252E-04 Markov E=    -65.67516356     t=      501.4
 GROUPROTATION> Rotating group COO by    0.3156668640267846     
 GROUPROTATION> Rotating group NH2 by    -42.07105970690466     
 GROUPROTATION> Rotating group AMIDE by     80.11794371065015     
 GROUPROTATION> Rotating group CH2CH31 by     172.2817223380000     
 GROUPROTATION> Rotating group 2CH2CH3 by     87.55262622623458     
Qu       3621 E=      -65.2902157015 steps=  259 RMS= 0.97010E-04 Markov E=    -66.22586275     t=      501.6
 GROUPROTATION> Rotating group COO by     113.6647764245892     
 GROUPROTATION> Rotating group NH2 by    -39.60927308856588     
 GROUPROTATION> Rotating group AMIDE by    -134.6412019024198     
Qu       3622 E=      -64.5721515750 steps=  238 RMS= 0.87035E-04 Markov E=    -66.22586275     t=      501.7
 GROUPROTATION> Rotating group COO by     110.7744462583072     
 GROUPROTATION> Rotating group AMIDE by    -158.5378695336464     
 GROUPROTATION> Rotating group CH2CH31 by    -4.146162751524480     
Qu       3623 E=      -64.5721515599 steps=  215 RMS= 0.76824E-04 Markov E=    -66.22586275     t=      501.8
 GROUPROTATION> Rotating group COO by    -164.3261892907570     
 GROUPROTATION> Rotating group NH2 by    -166.6634207116527     
 GROUPROTATION> Rotating group CH2CH32 by     27.87559118046966     
Qu       3624 E=      -64.4612840300 steps=  221 RMS= 0.87622E-04 Markov E=    -64.57215156     t=      501.9
 GROUPROTATION> Rotating group 2CH2CH3 by     122.6457198152544     
Qu       3625 E=      -62.4780006818 steps=  218 RMS= 0.93722E-04 Markov E=    -64.46128403     t=      502.1
 GROUPROTATION> Rotating group COO by    -127.6893322103963     
 GROUPROTATION> Rotating group NH2 by     78.80284662981632     
 GROUPROTATION> Rotating group CH2CH31 by    -103.8016376651517     
 GROUPROTATION> Rotating group 2CH2CH3 by    -24.98929049135625     
 GROUPROTATION> Rotating group O2CH2CH3 by     174.3001700051045     
Qu       3626 E=      -56.6281638669 steps=  221 RMS= 0.92403E-04 Markov E=    -62.47800068     t=      502.2
 GROUPROTATION> Rotating group COO by    -37.70377109181578     
 GROUPROTATION> Rotating group NH2 by    -176.0885996282248     
 GROUPROTATION> Rotating group CH2CH32 by    -11.05470347826004     
Qu       3627 E=      -62.5914904002 steps=  226 RMS= 0.31348E-04 Markov E=    -62.47800068     t=      502.3
 GROUPROTATION> Rotating group COO by     10.66871581003111     
 GROUPROTATION> Rotating group NH2 by     57.98646530380496     
 GROUPROTATION> Rotating group CH2CH31 by    -142.1078207258662     
 GROUPROTATION> Rotating group CH2CH32 by     150.9667947649051     
 GROUPROTATION> Rotating group O2CH2CH3 by    -160.7456067550814     
Qu       3628 E=      -47.0755237101 steps=  249 RMS= 0.32535E-04 Markov E=    -62.59149040     t=      502.5
 GROUPROTATION> Rotating group COO by    -31.32938043647201     
 GROUPROTATION> Rotating group NH2 by     64.90438873224809     
 GROUPROTATION> Rotating group AMIDE by     25.14851709456061     
Qu       3629 E=      -62.5914904004 steps=  225 RMS= 0.12004E-04 Markov E=    -62.59149040     t=      502.6
 GROUPROTATION> Rotating group NH2 by     160.0575493044317     
 GROUPROTATION> Rotating group AMIDE by    -81.38384405358789     
 GROUPROTATION> Rotating group CH2CH31 by     64.19008266837797     
 GROUPROTATION> Rotating group CH2CH32 by     139.9132895343777     
 GROUPROTATION> Rotating group 2CH2CH3 by    -86.76621629055052     
Qu       3630 E=      -63.8704537620 steps=  298 RMS= 0.89154E-04 Markov E=    -62.59149040     t=      502.8
 GROUPROTATION> Rotating group NH2 by    -25.86671835097541     
 GROUPROTATION> Rotating group AMIDE by    0.2203830743477653     
 GROUPROTATION> Rotating group CH2CH31 by     128.3855124617859     
 GROUPROTATION> Rotating group 2CH2CH3 by     119.1933841762135     
Qu       3631 E=      -52.9342330598 steps=  233 RMS= 0.39295E-04 Markov E=    -63.87045376     t=      502.9
 GROUPROTATION> Rotating group COO by     33.09186432662107     
 GROUPROTATION> Rotating group NH2 by    -80.17542080818365     
 GROUPROTATION> Rotating group CH2CH32 by     128.5714227358932     
 GROUPROTATION> Rotating group O2CH2CH3 by     1.084285217164194     
Qu       3632 E=      -64.5445612312 steps=  209 RMS= 0.73702E-04 Markov E=    -63.87045376     t=      503.0
 GROUPROTATION> Rotating group NH2 by     142.3479811335877     
 GROUPROTATION> Rotating group O2CH2CH3 by     129.6001609398922     
Qu       3633 E=      -58.2996290647 steps=  259 RMS= 0.40393E-04 Markov E=    -64.54456123     t=      503.1
 GROUPROTATION> Rotating group COO by    -113.7893934852783     
 GROUPROTATION> Rotating group CH2CH31 by     55.15384106195581     
Qu       3634 E=      -64.5445616459 steps=  236 RMS= 0.69296E-04 Markov E=    -64.54456123     t=      503.3
 GROUPROTATION> Rotating group COO by    -30.08337259917315     
 GROUPROTATION> Rotating group CH2CH31 by     68.40518914832181     
 GROUPROTATION> Rotating group O2CH2CH3 by    -175.7748453771176     
Qu       3635 E=      -66.1531490587 steps=  323 RMS= 0.94146E-04 Markov E=    -64.54456165     t=      503.5
 GROUPROTATION> Rotating group COO by    -67.49145268678343     
 GROUPROTATION> Rotating group AMIDE by     111.6207574539031     
Qu       3636 E=      -67.7948993393 steps=  237 RMS= 0.88180E-04 Markov E=    -66.15314906     t=      503.6
 GROUPROTATION> Rotating group CH2CH31 by    -48.62911964411189     
 GROUPROTATION> Rotating group CH2CH32 by    -12.33228498503001     
 GROUPROTATION> Rotating group O2CH2CH3 by    -82.05126654990690     
Qu       3637 E=      -65.4174788217 steps=  313 RMS= 0.90008E-04 Markov E=    -67.79489934     t=      503.8
 GROUPROTATION> Rotating group COO by    -93.46624669789460     
 GROUPROTATION> Rotating group NH2 by    -61.05005413895471     
 GROUPROTATION> Rotating group AMIDE by     10.02741571775400     
 GROUPROTATION> Rotating group CH2CH31 by    -150.7715896477342     
 GROUPROTATION> Rotating group O2CH2CH3 by    -104.3906007107025     
Qu       3638 E=      -64.3834409268 steps=  278 RMS= 0.95384E-04 Markov E=    -67.79489934     t=      503.9
 GROUPROTATION> Rotating group COO by     152.9303164632483     
 GROUPROTATION> Rotating group O2CH2CH3 by     56.77623982434223     
Qu       3639 E=      -67.5682014466 steps=  303 RMS= 0.64806E-04 Markov E=    -64.38344093     t=      504.1
 GROUPROTATION> Rotating group COO by    -149.2428532153716     
 GROUPROTATION> Rotating group NH2 by     178.6766880179779     
 GROUPROTATION> Rotating group AMIDE by    -117.3452515933927     
 GROUPROTATION> Rotating group CH2CH32 by     97.18086841695963     
 GROUPROTATION> Rotating group 2CH2CH3 by    -165.3858473879113     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.9874965669152     
Qu       3640 E=      -58.3308631347 steps=  241 RMS= 0.57132E-04 Markov E=    -67.56820145     t=      504.2
 GROUPROTATION> Rotating group CH2CH31 by     105.9812566115894     
Qu       3641 E=      -67.5412845144 steps=  213 RMS= 0.35313E-04 Markov E=    -67.56820145     t=      504.4
 GROUPROTATION> Rotating group COO by     29.55945606565657     
 GROUPROTATION> Rotating group CH2CH32 by     100.0865169816616     
 GROUPROTATION> Rotating group O2CH2CH3 by     136.6380861228421     
Qu       3642 E=      -66.3213290584 steps=  252 RMS= 0.86737E-04 Markov E=    -67.54128451     t=      504.5
 GROUPROTATION> Rotating group AMIDE by    -71.58889207102921     
Qu       3643 E=      -67.5412845269 steps=  245 RMS= 0.91638E-04 Markov E=    -67.54128451     t=      504.6
 GROUPROTATION> Rotating group COO by    -55.59603894792900     
 GROUPROTATION> Rotating group O2CH2CH3 by     169.4802154511803     
Qu       3644 E=      -64.2687356350 steps=  230 RMS= 0.98003E-04 Markov E=    -67.54128453     t=      504.8
 GROUPROTATION> Rotating group COO by    -106.4426164635095     
 GROUPROTATION> Rotating group CH2CH31 by     139.7137612438407     
 GROUPROTATION> Rotating group CH2CH32 by     76.79077810158280     
 GROUPROTATION> Rotating group 2CH2CH3 by    -115.0584701286713     
 GROUPROTATION> Rotating group O2CH2CH3 by     38.57616616770568     
Qu       3645 E=      -63.1317891599 steps=  311 RMS= 0.60854E-04 Markov E=    -67.54128453     t=      504.9
 GROUPROTATION> Rotating group COO by    -1.118627270098393     
 GROUPROTATION> Rotating group CH2CH32 by    -169.7358963504969     
Qu       3646 E=      -66.7792600431 steps=  228 RMS= 0.45181E-04 Markov E=    -67.54128453     t=      505.1
 GROUPROTATION> Rotating group NH2 by     82.56944204935159     
 GROUPROTATION> Rotating group CH2CH31 by    -8.081624467922914     
 GROUPROTATION> Rotating group 2CH2CH3 by    -83.30942529271150     
 GROUPROTATION> Rotating group O2CH2CH3 by    -6.636843739799017     
Qu       3647 E=      -65.1249162590 steps=  234 RMS= 0.67270E-04 Markov E=    -66.77926004     t=      505.2
 GROUPROTATION> Rotating group COO by     179.2023705140705     
 GROUPROTATION> Rotating group NH2 by    -59.13762920493564     
 GROUPROTATION> Rotating group CH2CH31 by     82.69729607842876     
 GROUPROTATION> Rotating group 2CH2CH3 by     124.9516335761890     
Qu       3648 E=      -62.1172544578 steps=  303 RMS= 0.64055E-04 Markov E=    -66.77926004     t=      505.4
 GROUPROTATION> Rotating group COO by     48.57304221542986     
 GROUPROTATION> Rotating group CH2CH31 by    -176.4961313755738     
 GROUPROTATION> Rotating group CH2CH32 by    -1.969068991921905     
Qu       3649 E=      -65.2359959478 steps=  258 RMS= 0.30623E-04 Markov E=    -66.77926004     t=      505.5
 GROUPROTATION> Rotating group COO by     151.2164227102750     
 GROUPROTATION> Rotating group NH2 by     77.33594062711435     
 GROUPROTATION> Rotating group AMIDE by    -77.57957012720698     
Qu       3650 E=      -63.0002980396 steps=  253 RMS= 0.56084E-04 Markov E=    -65.23599595     t=      505.7
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     5.856756833589993     
 GROUPROTATION> Rotating group NH2 by    -29.41916379814879     
Qu       3651 E=      -65.2359954985 steps=  208 RMS= 0.95389E-04 Markov E=    -65.23599595     t=      505.8
 GROUPROTATION> Rotating group CH2CH31 by     37.63329985988238     
 GROUPROTATION> Rotating group 2CH2CH3 by    -133.8104945343111     
Qu       3652 E=      -57.5028732196 steps=  210 RMS= 0.73426E-04 Markov E=    -65.23599550     t=      505.9
 GROUPROTATION> Rotating group COO by    -170.2186107846478     
 GROUPROTATION> Rotating group NH2 by    -149.6166891958065     
Qu       3653 E=      -64.0051125560 steps=  212 RMS= 0.58955E-04 Markov E=    -65.23599550     t=      506.0
 GROUPROTATION> Rotating group NH2 by    -117.1750406583669     
 GROUPROTATION> Rotating group AMIDE by     8.654320976969423     
 GROUPROTATION> Rotating group CH2CH32 by    -42.35841811460130     
Qu       3654 E=      -64.5452271453 steps=  247 RMS= 0.34008E-04 Markov E=    -64.00511256     t=      506.1
 GROUPROTATION> Rotating group NH2 by    -174.8138685167614     
 GROUPROTATION> Rotating group CH2CH32 by     12.13384715454055     
 GROUPROTATION> Rotating group O2CH2CH3 by     56.66754082571191     
Qu       3655 E=      -65.2359963175 steps=  272 RMS= 0.43846E-04 Markov E=    -64.54522715     t=      506.3
 GROUPROTATION> Rotating group NH2 by    -90.48587231911132     
 GROUPROTATION> Rotating group CH2CH31 by     170.0235093865889     
 GROUPROTATION> Rotating group CH2CH32 by    -176.8536805816914     
Qu       3656 E=      -63.9212276919 steps=  224 RMS= 0.34460E-04 Markov E=    -65.23599632     t=      506.4
 GROUPROTATION> Rotating group NH2 by     64.00213179779558     
Qu       3657 E=      -65.1383474914 steps=  209 RMS= 0.39277E-04 Markov E=    -63.92122769     t=      506.5
 GROUPROTATION> Rotating group COO by     101.7420742526120     
 GROUPROTATION> Rotating group NH2 by    -121.8488358998325     
 GROUPROTATION> Rotating group CH2CH31 by    -138.0532351828730     
Qu       3658 E=      -66.0781738845 steps=  241 RMS= 0.36957E-04 Markov E=    -65.13834749     t=      506.7
 GROUPROTATION> Rotating group COO by    -136.0558946468319     
 GROUPROTATION> Rotating group AMIDE by    -74.13062372999569     
 GROUPROTATION> Rotating group O2CH2CH3 by    -96.12575814411085     
Qu       3659 E=      -63.7653168407 steps=  277 RMS= 0.76574E-04 Markov E=    -66.07817388     t=      506.8
 GROUPROTATION> Rotating group COO by     60.14938122722367     
 GROUPROTATION> Rotating group NH2 by     179.9805457655453     
 GROUPROTATION> Rotating group AMIDE by     88.32809500553095     
Qu       3660 E=      -66.7417248874 steps=  278 RMS= 0.57332E-04 Markov E=    -66.07817388     t=      507.0
 GROUPROTATION> Rotating group COO by    -119.4091629880923     
 GROUPROTATION> Rotating group NH2 by     44.42428831640453     
 GROUPROTATION> Rotating group 2CH2CH3 by    -37.59854363243214     
Qu       3661 E=      -66.7417251660 steps=  250 RMS= 0.72520E-04 Markov E=    -66.74172489     t=      507.1
 GROUPROTATION> Rotating group COO by     174.1952709557046     
 GROUPROTATION> Rotating group 2CH2CH3 by     40.74890205859702     
Qu       3662 E=      -66.7417248882 steps=  227 RMS= 0.39452E-04 Markov E=    -66.74172517     t=      507.3
 GROUPROTATION> Rotating group COO by    -10.42446432852973     
 GROUPROTATION> Rotating group CH2CH32 by     12.69692196689799     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.608157543043546     
Qu       3663 E=      -66.7417246724 steps=  205 RMS= 0.38765E-04 Markov E=    -66.74172489     t=      507.4
 GROUPROTATION> Rotating group COO by    -28.56645197033341     
 GROUPROTATION> Rotating group NH2 by     135.0230480766653     
 GROUPROTATION> Rotating group CH2CH32 by     28.48529017563468     
 GROUPROTATION> Rotating group 2CH2CH3 by    -87.94129570468428     
Qu       3664 E=      -66.0781738826 steps=  312 RMS= 0.99918E-04 Markov E=    -66.74172467     t=      507.5
 GROUPROTATION> Rotating group COO by    -125.6820205489167     
 GROUPROTATION> Rotating group NH2 by     137.3063248699995     
 GROUPROTATION> Rotating group AMIDE by    -178.8954136017405     
 GROUPROTATION> Rotating group CH2CH31 by    -135.9967480304203     
Qu       3665 E=      -64.0952948412 steps=  249 RMS= 0.18097E-04 Markov E=    -66.07817388     t=      507.7
 GROUPROTATION> Rotating group COO by    -88.51971401816088     
 GROUPROTATION> Rotating group AMIDE by     88.35774545455794     
 GROUPROTATION> Rotating group CH2CH31 by    -172.7304428366629     
Qu       3666 E=      -63.9372658281 steps=  298 RMS= 0.69172E-04 Markov E=    -66.07817388     t=      507.9
 GROUPROTATION> Rotating group COO by     63.61182453216752     
 GROUPROTATION> Rotating group NH2 by     7.553224919687515     
 GROUPROTATION> Rotating group AMIDE by     147.5924236856266     
Qu       3667 E=      -61.6970945261 steps=  243 RMS= 0.79677E-04 Markov E=    -63.93726583     t=      508.0
 GROUPROTATION> Rotating group NH2 by     169.0546680168716     
Qu       3668 E=      -65.1383471894 steps=  247 RMS= 0.43665E-04 Markov E=    -63.93726583     t=      508.1
 GROUPROTATION> Rotating group NH2 by     4.957076688439379     
 GROUPROTATION> Rotating group AMIDE by    -90.21860407683279     
 GROUPROTATION> Rotating group CH2CH31 by     90.15862263421434     
 GROUPROTATION> Rotating group 2CH2CH3 by     81.01122569697733     
Qu       3669 E=      -64.4612844037 steps=  288 RMS= 0.77773E-04 Markov E=    -65.13834719     t=      508.3
 GROUPROTATION> Rotating group CH2CH31 by    -150.3639480393097     
 GROUPROTATION> Rotating group 2CH2CH3 by     140.9909402628070     
 GROUPROTATION> Rotating group O2CH2CH3 by    -135.6980396183088     
Qu       3670 E=      -54.5138335391 steps=  279 RMS= 0.55517E-04 Markov E=    -64.46128440     t=      508.5
 GROUPROTATION> Rotating group COO by    -44.99463428480596     
 GROUPROTATION> Rotating group AMIDE by     108.6375205768135     
 GROUPROTATION> Rotating group CH2CH32 by    -95.65445296800753     
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.58084583576348     
Qu       3671 E=      -66.4827165087 steps=  331 RMS= 0.66803E-04 Markov E=    -64.46128440     t=      508.6
 GROUPROTATION> Rotating group COO by   -0.6816931588425290     
 GROUPROTATION> Rotating group NH2 by     98.37875337465911     
 GROUPROTATION> Rotating group 2CH2CH3 by     156.2819218247266     
Qu       3672 E=      -64.2293071284 steps=  246 RMS= 0.58280E-04 Markov E=    -66.48271651     t=      508.8
 GROUPROTATION> Rotating group CH2CH31 by    -155.2434698214016     
 GROUPROTATION> Rotating group CH2CH32 by     178.7927221645411     
Qu       3673 E=      -66.0394690499 steps=  245 RMS= 0.46714E-04 Markov E=    -66.48271651     t=      508.9
 GROUPROTATION> Rotating group COO by     27.84507706439415     
 GROUPROTATION> Rotating group CH2CH31 by    -87.57389963493887     
Qu       3674 E=      -63.8609851094 steps=  245 RMS= 0.47225E-04 Markov E=    -66.03946905     t=      509.1
 GROUPROTATION> Rotating group COO by    -128.7019773089251     
 GROUPROTATION> Rotating group NH2 by     155.7803194283728     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.2911807761820     
Qu       3675 E=      -66.3909809093 steps=  238 RMS= 0.67827E-04 Markov E=    -66.03946905     t=      509.2
 GROUPROTATION> Rotating group COO by     109.9085518221682     
 GROUPROTATION> Rotating group CH2CH32 by     132.0174738415641     
Qu       3676 E=      -67.0188028472 steps=  229 RMS= 0.55787E-04 Markov E=    -66.39098091     t=      509.3
 GROUPROTATION> Rotating group COO by     78.98147419355003     
 GROUPROTATION> Rotating group NH2 by    -13.62548250087794     
 GROUPROTATION> Rotating group CH2CH31 by     34.67422725833205     
Qu       3677 E=      -67.0188034719 steps=  248 RMS= 0.48292E-04 Markov E=    -67.01880285     t=      509.5
 GROUPROTATION> Rotating group CH2CH31 by     113.5881239724395     
Qu       3678 E=      -67.1212036330 steps=  208 RMS= 0.90929E-04 Markov E=    -67.01880347     t=      509.6
 GROUPROTATION> Rotating group COO by     6.945929959929318     
 GROUPROTATION> Rotating group NH2 by     33.85268806599780     
 GROUPROTATION> Rotating group CH2CH31 by    -164.4799090450666     
Qu       3679 E=      -67.0188034714 steps=  236 RMS= 0.53311E-04 Markov E=    -67.12120363     t=      509.7
 GROUPROTATION> Rotating group AMIDE by     12.38702582324116     
 GROUPROTATION> Rotating group CH2CH32 by    -77.31488395742581     
Qu       3680 E=      -66.3909806279 steps=  228 RMS= 0.63619E-04 Markov E=    -67.01880347     t=      509.8
 GROUPROTATION> Rotating group NH2 by    -44.37902761427728     
 GROUPROTATION> Rotating group CH2CH32 by    -109.1402503555410     
 GROUPROTATION> Rotating group 2CH2CH3 by     18.56516428825848     
Qu       3681 E=      -64.6215797041 steps=  230 RMS= 0.82614E-04 Markov E=    -66.39098063     t=      510.0
 GROUPROTATION> Rotating group COO by    -130.6155517538640     
 GROUPROTATION> Rotating group AMIDE by    -130.5915349334835     
 GROUPROTATION> Rotating group CH2CH31 by     145.2090521279325     
 GROUPROTATION> Rotating group 2CH2CH3 by    -12.02401397667769     
 GROUPROTATION> Rotating group O2CH2CH3 by    -20.70789523609440     
Qu       3682 E=      -65.0932319114 steps=  276 RMS= 0.76827E-04 Markov E=    -64.62157970     t=      510.1
 GROUPROTATION> Rotating group COO by    -52.29192893916883     
 GROUPROTATION> Rotating group NH2 by     100.6306214774906     
 GROUPROTATION> Rotating group CH2CH31 by     143.8978280674217     
Qu       3683 E=      -61.6970950168 steps=  210 RMS= 0.40460E-04 Markov E=    -65.09323191     t=      510.2
 GROUPROTATION> Rotating group COO by     176.8386885187448     
 GROUPROTATION> Rotating group NH2 by    -56.95526215583317     
 GROUPROTATION> Rotating group AMIDE by     50.50613315703622     
Qu       3684 E=      -64.9976991540 steps=  234 RMS= 0.20691E-04 Markov E=    -65.09323191     t=      510.4
 GROUPROTATION> Rotating group AMIDE by    -25.83425703337242     
 GROUPROTATION> Rotating group 2CH2CH3 by    -162.9802960308486     
Qu       3685 E=      -63.5034207361 steps=  326 RMS= 0.56706E-04 Markov E=    -64.99769915     t=      510.5
Qu       3686 E=      -64.9976991540 steps=    0 RMS= 0.20691E-04 Markov E=    -64.99769915     t=      510.5
 GROUPROTATION> Rotating group CH2CH31 by    -45.22020444023555     
 GROUPROTATION> Rotating group O2CH2CH3 by    -119.6776284920337     
Qu       3687 E=      -61.9316884703 steps=  223 RMS= 0.30096E-04 Markov E=    -64.99769915     t=      510.7
 GROUPROTATION> Rotating group AMIDE by     170.0409719903633     
 GROUPROTATION> Rotating group CH2CH31 by     143.8677421737671     
 GROUPROTATION> Rotating group CH2CH32 by    -156.7212123603998     
 GROUPROTATION> Rotating group 2CH2CH3 by     53.56016020977501     
Qu       3688 E=      -67.5682014682 steps=  252 RMS= 0.57173E-04 Markov E=    -64.99769915     t=      510.8
 GROUPROTATION> Rotating group COO by    -139.0614487498906     
 GROUPROTATION> Rotating group CH2CH32 by     120.5111437337995     
 GROUPROTATION> Rotating group O2CH2CH3 by     56.67526433801039     
Qu       3689 E=      -64.8838408872 steps=  255 RMS= 0.48891E-04 Markov E=    -67.56820147     t=      511.0
 GROUPROTATION> Rotating group AMIDE by     78.61484674518276     
 GROUPROTATION> Rotating group CH2CH31 by    -162.0817532537723     
 GROUPROTATION> Rotating group CH2CH32 by    -24.20245761954854     
 GROUPROTATION> Rotating group 2CH2CH3 by     162.1075767508585     
Qu       3690 E=      -65.8365428110 steps=  379 RMS= 0.84981E-04 Markov E=    -67.56820147     t=      511.2
 GROUPROTATION> Rotating group COO by     75.91702016076258     
 GROUPROTATION> Rotating group NH2 by    -145.5119893092220     
 GROUPROTATION> Rotating group AMIDE by     19.06746166599465     
 GROUPROTATION> Rotating group CH2CH31 by    -81.20055853436666     
 GROUPROTATION> Rotating group 2CH2CH3 by    -137.7528962569405     
 GROUPROTATION> Rotating group O2CH2CH3 by    -173.6134061082429     
Qu       3691 E=      -57.1720527577 steps=  264 RMS= 0.56490E-04 Markov E=    -67.56820147     t=      511.3
 GROUPROTATION> Rotating group COO by    -130.6073585967263     
 GROUPROTATION> Rotating group NH2 by     8.081212631574450     
 GROUPROTATION> Rotating group O2CH2CH3 by     45.83116777643315     
Qu       3692 E=      -67.5682017794 steps=  244 RMS= 0.99575E-04 Markov E=    -67.56820147     t=      511.5
 GROUPROTATION> Rotating group AMIDE by    -159.6609347404005     
 GROUPROTATION> Rotating group CH2CH31 by     38.85132914151057     
Qu       3693 E=      -65.2139290863 steps=  228 RMS= 0.92078E-04 Markov E=    -67.56820178     t=      511.6
 GROUPROTATION> Rotating group COO by    -67.94273530287424     
 GROUPROTATION> Rotating group CH2CH31 by    -152.5987571945790     
 GROUPROTATION> Rotating group CH2CH32 by    -73.12609229250317     
Qu       3694 E=      -65.2359963098 steps=  224 RMS= 0.81996E-04 Markov E=    -67.56820178     t=      511.7
 GROUPROTATION> Rotating group NH2 by     55.14086447508983     
Qu       3695 E=      -67.5682011397 steps=  215 RMS= 0.95387E-04 Markov E=    -67.56820178     t=      511.8
 GROUPROTATION> Rotating group CH2CH31 by    -16.78582287897109     
 GROUPROTATION> Rotating group O2CH2CH3 by    -32.54435561835805     
Qu       3696 E=      -67.5682016274 steps=  238 RMS= 0.73946E-04 Markov E=    -67.56820114     t=      512.0
 GROUPROTATION> Rotating group NH2 by     31.69967171958843     
 GROUPROTATION> Rotating group CH2CH32 by    -58.92201417189829     
 GROUPROTATION> Rotating group 2CH2CH3 by     92.67771344822749     
 GROUPROTATION> Rotating group O2CH2CH3 by     79.55351429287224     
Qu       3697 E=      -66.0394695248 steps=  286 RMS= 0.50203E-04 Markov E=    -67.56820163     t=      512.1
 GROUPROTATION> Rotating group COO by     35.53905026551024     
 GROUPROTATION> Rotating group NH2 by     1.420528601250961     
 GROUPROTATION> Rotating group AMIDE by     152.6460605235610     
 GROUPROTATION> Rotating group CH2CH31 by    -143.8222177992394     
 GROUPROTATION> Rotating group CH2CH32 by    -25.63568890640877     
 GROUPROTATION> Rotating group O2CH2CH3 by     82.73588186004169     
Qu       3698 E=      -61.5049081578 steps=  327 RMS= 0.94544E-04 Markov E=    -66.03946952     t=      512.3
 GROUPROTATION> Rotating group COO by     69.39593638366880     
 GROUPROTATION> Rotating group NH2 by     13.71193827707145     
 GROUPROTATION> Rotating group 2CH2CH3 by     120.4122613285613     
Qu       3699 E=      -62.8242400165 steps=  238 RMS= 0.38890E-04 Markov E=    -66.03946952     t=      512.5
 GROUPROTATION> Rotating group COO by     1.559299623700312     
 GROUPROTATION> Rotating group NH2 by    -4.947295722362393     
 GROUPROTATION> Rotating group AMIDE by    -12.46339042781355     
Qu       3700 E=      -66.0394695175 steps=  213 RMS= 0.76240E-04 Markov E=    -66.03946952     t=      512.6
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 NH2 by    -51.51250198100682     
 GROUPROTATION> Rotating group AMIDE by    -122.5225422564512     
 GROUPROTATION> Rotating group CH2CH32 by     63.47325766048023     
Qu       3701 E=      -63.4897253250 steps=  250 RMS= 0.66785E-04 Markov E=    -66.03946952     t=      512.8
 GROUPROTATION> Rotating group COO by    -132.2367524840710     
 GROUPROTATION> Rotating group NH2 by     99.37884763793633     
 GROUPROTATION> Rotating group 2CH2CH3 by    -146.7564972888859     
Qu       3702 E=      -66.3909806442 steps=  236 RMS= 0.52904E-04 Markov E=    -66.03946952     t=      512.9
 GROUPROTATION> Rotating group COO by     78.09101572700067     
 GROUPROTATION> Rotating group NH2 by     38.66147311980641     
 GROUPROTATION> Rotating group CH2CH31 by     165.5170830923503     
 GROUPROTATION> Rotating group O2CH2CH3 by    -145.5327744958642     
Qu       3703 E=      -62.5635818074 steps=  283 RMS= 0.71862E-04 Markov E=    -66.39098064     t=      513.1
 GROUPROTATION> Rotating group NH2 by     159.1704879160910     
 GROUPROTATION> Rotating group AMIDE by    -156.0523292990109     
 GROUPROTATION> Rotating group CH2CH31 by    -112.3761824096924     
 GROUPROTATION> Rotating group CH2CH32 by    -25.56218440680270     
Qu       3704 E=      -61.2190371440 steps=  257 RMS= 0.37039E-04 Markov E=    -66.39098064     t=      513.2
 GROUPROTATION> Rotating group NH2 by    -16.74901041870623     
 GROUPROTATION> Rotating group AMIDE by    -150.6352872872422     
 GROUPROTATION> Rotating group CH2CH32 by     87.37198434198433     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.0787803713254     
 GROUPROTATION> Rotating group O2CH2CH3 by    -30.97740634671504     
Qu       3705 E=      -62.6403168396 steps=  307 RMS= 0.57442E-04 Markov E=    -66.39098064     t=      513.4
 GROUPROTATION> Rotating group COO by     54.72363416495222     
 GROUPROTATION> Rotating group NH2 by     142.7360611278776     
 GROUPROTATION> Rotating group 2CH2CH3 by    -116.5324924476169     
Qu       3706 E=      -61.9393175252 steps=  224 RMS= 0.85709E-04 Markov E=    -66.39098064     t=      513.5
 GROUPROTATION> Rotating group COO by     174.9294769531730     
 GROUPROTATION> Rotating group CH2CH32 by     79.44873453643810     
Qu       3707 E=      -67.0188036995 steps=  233 RMS= 0.45237E-04 Markov E=    -66.39098064     t=      513.6
 GROUPROTATION> Rotating group COO by     111.7587495519625     
 GROUPROTATION> Rotating group NH2 by    -137.7117437668751     
 GROUPROTATION> Rotating group AMIDE by    -161.9471378438141     
Qu       3708 E=      -65.2139285950 steps=  223 RMS= 0.68328E-04 Markov E=    -67.01880370     t=      513.8
 GROUPROTATION> Rotating group COO by    -23.31963246208288     
 GROUPROTATION> Rotating group NH2 by    -139.7768177646979     
 GROUPROTATION> Rotating group CH2CH32 by     16.91424923977236     
 GROUPROTATION> Rotating group O2CH2CH3 by    -88.04582114121165     
Qu       3709 E=      -67.5682017800 steps=  347 RMS= 0.66017E-04 Markov E=    -67.01880370     t=      514.0
 GROUPROTATION> Rotating group O2CH2CH3 by     146.2252175044462     
Qu       3710 E=      -65.1766717275 steps=  244 RMS= 0.95457E-04 Markov E=    -67.56820178     t=      514.1
 GROUPROTATION> Rotating group NH2 by     83.01778311758811     
 GROUPROTATION> Rotating group AMIDE by    -63.04556299450537     
Qu       3711 E=      -67.0188036990 steps=  277 RMS= 0.48023E-04 Markov E=    -67.56820178     t=      514.3
 GROUPROTATION> Rotating group COO by    -60.97840430156802     
 GROUPROTATION> Rotating group AMIDE by    -166.5222751336451     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.3217400332281     
Qu       3712 E=      -63.6023667367 steps=  277 RMS= 0.75832E-04 Markov E=    -67.01880370     t=      514.4
 GROUPROTATION> Rotating group CH2CH32 by     138.7518487909667     
 GROUPROTATION> Rotating group O2CH2CH3 by     140.1613835081201     
Qu       3713 E=      -62.5913355549 steps=  302 RMS= 0.98462E-04 Markov E=    -67.01880370     t=      514.6
 GROUPROTATION> Rotating group COO by    -81.65603004459787     
 GROUPROTATION> Rotating group NH2 by    -131.0050605425207     
 GROUPROTATION> Rotating group AMIDE by     99.92829779946742     
 GROUPROTATION> Rotating group CH2CH32 by     40.00528884414734     
 GROUPROTATION> Rotating group 2CH2CH3 by    -78.13882234470263     
Qu       3714 E=      -65.2139290860 steps=  330 RMS= 0.93637E-04 Markov E=    -67.01880370     t=      514.8
 GROUPROTATION> Rotating group COO by    -13.49618346186738     
 GROUPROTATION> Rotating group AMIDE by    -43.22163398316783     
 GROUPROTATION> Rotating group CH2CH31 by     49.49568681159811     
 GROUPROTATION> Rotating group CH2CH32 by     101.7584210309154     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.15116489373096     
Qu       3715 E=      -64.5367872363 steps=  298 RMS= 0.75138E-04 Markov E=    -67.01880370     t=      515.0
 GROUPROTATION> Rotating group COO by    -136.3805292240472     
 GROUPROTATION> Rotating group AMIDE by    -76.91846226789755     
 GROUPROTATION> Rotating group CH2CH31 by    -121.1010874504474     
Qu       3716 E=      -66.7417248873 steps=  272 RMS= 0.85898E-04 Markov E=    -64.53678724     t=      515.1
 GROUPROTATION> Rotating group CH2CH31 by     53.78955440880992     
 GROUPROTATION> Rotating group CH2CH32 by     53.26031755633195     
 GROUPROTATION> Rotating group O2CH2CH3 by    -11.61434285752380     
Qu       3717 E=      -66.7417248611 steps=  240 RMS= 0.97847E-04 Markov E=    -66.74172489     t=      515.2
 GROUPROTATION> Rotating group COO by    -18.76276302682873     
 GROUPROTATION> Rotating group O2CH2CH3 by    -78.01205799926024     
Qu       3718 E=      -66.7417248868 steps=  273 RMS= 0.91058E-04 Markov E=    -66.74172486     t=      515.4
 GROUPROTATION> Rotating group NH2 by     171.8623631074277     
Qu       3719 E=      -66.0781738844 steps=  231 RMS= 0.35089E-04 Markov E=    -66.74172489     t=      515.5
 GROUPROTATION> Rotating group COO by    -174.7966726017116     
 GROUPROTATION> Rotating group NH2 by     37.32934905376928     
 GROUPROTATION> Rotating group CH2CH31 by    -6.256092414472132     
 GROUPROTATION> Rotating group CH2CH32 by    -156.0018577170395     
Qu       3720 E=      -67.1538362143 steps=  227 RMS= 0.41342E-04 Markov E=    -66.07817388     t=      515.6
 GROUPROTATION> Rotating group COO by    -101.4216888252363     
 GROUPROTATION> Rotating group AMIDE by    -86.05857288106513     
 GROUPROTATION> Rotating group CH2CH32 by    -176.8542988496749     
 GROUPROTATION> Rotating group O2CH2CH3 by     155.1639443931956     
Qu       3721 E=      -61.1143604393 steps=  290 RMS= 0.34903E-04 Markov E=    -67.15383621     t=      515.8
 GROUPROTATION> Rotating group COO by     158.7649978280409     
 GROUPROTATION> Rotating group NH2 by    -141.1732037014491     
 GROUPROTATION> Rotating group AMIDE by     133.3273157830819     
 GROUPROTATION> Rotating group CH2CH31 by    -141.2927802064787     
 GROUPROTATION> Rotating group CH2CH32 by     155.1456347468727     
Qu       3722 E=      -62.9125507454 steps=  257 RMS= 0.33722E-04 Markov E=    -67.15383621     t=      516.0
 GROUPROTATION> Rotating group NH2 by    -55.24680883022925     
 GROUPROTATION> Rotating group CH2CH31 by    -100.6952160883094     
 GROUPROTATION> Rotating group CH2CH32 by    -29.49935143987245     
 GROUPROTATION> Rotating group 2CH2CH3 by    -90.30881474506486     
 GROUPROTATION> Rotating group O2CH2CH3 by     29.10477510537742     
Qu       3723 E=      -60.5224200807 steps=  251 RMS= 0.89628E-04 Markov E=    -62.91255075     t=      516.1
 GROUPROTATION> Rotating group COO by     71.52201505510001     
 GROUPROTATION> Rotating group NH2 by     166.4412143655086     
 GROUPROTATION> Rotating group CH2CH32 by    -104.0684863617519     
 GROUPROTATION> Rotating group 2CH2CH3 by     19.58299347258858     
Qu       3724 E=      -64.0081647262 steps=  232 RMS= 0.54509E-04 Markov E=    -62.91255075     t=      516.2
 GROUPROTATION> Rotating group NH2 by     60.66468134738729     
 GROUPROTATION> Rotating group AMIDE by     120.6850047133218     
 GROUPROTATION> Rotating group O2CH2CH3 by    -177.8179738317236     
Qu       3725 E=      -64.2687355206 steps=  231 RMS= 0.81658E-04 Markov E=    -64.00816473     t=      516.4
 GROUPROTATION> Rotating group COO by     88.55977078726497     
 GROUPROTATION> Rotating group NH2 by    -29.41547769495637     
 GROUPROTATION> Rotating group AMIDE by     149.9545129755753     
 GROUPROTATION> Rotating group CH2CH32 by    -24.25691546718109     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.31272619380715     
Qu       3726 E=      -64.3977035328 steps=  250 RMS= 0.95908E-04 Markov E=    -64.26873552     t=      516.5
 GROUPROTATION> Rotating group COO by     47.70071592664392     
 GROUPROTATION> Rotating group NH2 by     125.6762557152304     
 GROUPROTATION> Rotating group AMIDE by     148.3234955419297     
Qu       3727 E=      -65.6639971135 steps=  215 RMS= 0.60466E-04 Markov E=    -64.39770353     t=      516.6
 GROUPROTATION> Rotating group NH2 by    -149.7960059819436     
 GROUPROTATION> Rotating group CH2CH31 by     167.7582514356334     
Qu       3728 E=      -65.8365426360 steps=  212 RMS= 0.73051E-04 Markov E=    -65.66399711     t=      516.7
 GROUPROTATION> Rotating group COO by     66.24474169523448     
 GROUPROTATION> Rotating group NH2 by    -158.7606251418854     
Qu       3729 E=      -64.6814481334 steps=  216 RMS= 0.70655E-04 Markov E=    -65.83654264     t=      516.9
 GROUPROTATION> Rotating group NH2 by    -129.1571949002673     
 GROUPROTATION> Rotating group AMIDE by    -20.26439809498384     
 GROUPROTATION> Rotating group CH2CH31 by     57.96136510084997     
 GROUPROTATION> Rotating group 2CH2CH3 by    -168.5210927543082     
 GROUPROTATION> Rotating group O2CH2CH3 by     107.2356398603091     
Qu       3730 E=      -57.7713874976 steps=  244 RMS= 0.54669E-04 Markov E=    -64.68144813     t=      517.0
 GROUPROTATION> Rotating group COO by     8.394636030379719     
 GROUPROTATION> Rotating group NH2 by     110.6985466410337     
 GROUPROTATION> Rotating group 2CH2CH3 by    -73.65185880310041     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.55505955544854     
Qu       3731 E=      -68.3789789408 steps=  247 RMS= 0.21809E-04 Markov E=    -64.68144813     t=      517.1
 GROUPROTATION> Rotating group COO by    -178.4879968877652     
 GROUPROTATION> Rotating group NH2 by    -153.4231633863749     
 GROUPROTATION> Rotating group AMIDE by     87.68004183858395     
 GROUPROTATION> Rotating group O2CH2CH3 by     161.7822133018080     
Qu       3732 E=      -61.0781953758 steps=  301 RMS= 0.64412E-04 Markov E=    -68.37897894     t=      517.3
Qu       3733 E=      -68.3789789408 steps=    0 RMS= 0.21809E-04 Markov E=    -68.37897894     t=      517.3
 GROUPROTATION> Rotating group COO by     44.58930513518118     
 GROUPROTATION> Rotating group AMIDE by    -2.808261945863291     
Qu       3734 E=      -68.3789782014 steps=  202 RMS= 0.97140E-04 Markov E=    -68.37897894     t=      517.4
 GROUPROTATION> Rotating group COO by    -122.7016707796358     
 GROUPROTATION> Rotating group NH2 by     58.00190670061222     
 GROUPROTATION> Rotating group AMIDE by    -97.68119052966568     
 GROUPROTATION> Rotating group 2CH2CH3 by     60.08709866192395     
Qu       3735 E=      -66.0634196271 steps=  266 RMS= 0.86580E-04 Markov E=    -68.37897820     t=      517.6
 GROUPROTATION> Rotating group NH2 by    -98.28708912786884     
 GROUPROTATION> Rotating group 2CH2CH3 by    -139.9588336924423     
 GROUPROTATION> Rotating group O2CH2CH3 by    -124.4957212160947     
Qu       3736 E=      -54.1153473913 steps=  212 RMS= 0.88019E-04 Markov E=    -66.06341963     t=      517.7
 GROUPROTATION> Rotating group COO by     48.43118421277376     
 GROUPROTATION> Rotating group NH2 by    -31.31704210344238     
 GROUPROTATION> Rotating group CH2CH32 by     171.4943866365661     
Qu       3737 E=      -64.9976996120 steps=  242 RMS= 0.69155E-04 Markov E=    -66.06341963     t=      517.8
 GROUPROTATION> Rotating group COO by    -115.3502881556035     
 GROUPROTATION> Rotating group NH2 by    -2.334099876551132     
 GROUPROTATION> Rotating group AMIDE by     41.03992668084165     
 GROUPROTATION> Rotating group CH2CH32 by     114.7378237418103     
Qu       3738 E=      -64.9976990776 steps=  233 RMS= 0.85368E-04 Markov E=    -66.06341963     t=      517.9
 GROUPROTATION> Rotating group COO by     85.88283158408267     
 GROUPROTATION> Rotating group AMIDE by     132.6460816471588     
 GROUPROTATION> Rotating group 2CH2CH3 by     26.86151269743734     
Qu       3739 E=      -67.2887568281 steps=  242 RMS= 0.58429E-04 Markov E=    -64.99769908     t=      518.1
 GROUPROTATION> Rotating group COO by    -13.81048192594388     
 GROUPROTATION> Rotating group NH2 by     166.3075216055367     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.52259143378290     
Qu       3740 E=      -66.7417248881 steps=  225 RMS= 0.62348E-04 Markov E=    -67.28875683     t=      518.2
 GROUPROTATION> Rotating group COO by    -70.85166249351548     
 GROUPROTATION> Rotating group AMIDE by    -70.96007217405821     
Qu       3741 E=      -66.7417248776 steps=  251 RMS= 0.42578E-04 Markov E=    -66.74172489     t=      518.3
 GROUPROTATION> Rotating group COO by    -68.35224347285778     
 GROUPROTATION> Rotating group NH2 by    -97.44911685738181     
Qu       3742 E=      -67.2887568285 steps=  240 RMS= 0.57535E-04 Markov E=    -66.74172488     t=      518.5
 GROUPROTATION> Rotating group COO by     42.03805082781869     
 GROUPROTATION> Rotating group NH2 by    -69.59592047107998     
 GROUPROTATION> Rotating group CH2CH31 by    -9.704373287685666     
Qu       3743 E=      -66.0781738846 steps=  243 RMS= 0.46661E-04 Markov E=    -67.28875683     t=      518.6
 GROUPROTATION> Rotating group COO by     91.26437538321872     
 GROUPROTATION> Rotating group NH2 by     136.9465174888504     
 GROUPROTATION> Rotating group AMIDE by     92.97680588550280     
 GROUPROTATION> Rotating group CH2CH31 by    -140.0010898602488     
Qu       3744 E=      -66.0157140738 steps=  264 RMS= 0.63950E-04 Markov E=    -67.28875683     t=      518.8
 GROUPROTATION> Rotating group COO by    -133.8974944759925     
 GROUPROTATION> Rotating group NH2 by     119.0242367808807     
 GROUPROTATION> Rotating group AMIDE by    -165.3218299408918     
 GROUPROTATION> Rotating group O2CH2CH3 by     57.36900734512457     
Qu       3745 E=      -63.4042059364 steps=  263 RMS= 0.93606E-04 Markov E=    -66.01571407     t=      518.9
 GROUPROTATION> Rotating group COO by     158.3139468738354     
 GROUPROTATION> Rotating group AMIDE by    -179.7025447786346     
 GROUPROTATION> Rotating group CH2CH31 by     157.1074104153556     
 GROUPROTATION> Rotating group 2CH2CH3 by     118.9261986922463     
 GROUPROTATION> Rotating group O2CH2CH3 by     86.97206365913124     
Qu       3746 E=      -63.2561446104 steps=  230 RMS= 0.63984E-04 Markov E=    -66.01571407     t=      519.0
 GROUPROTATION> Rotating group COO by    -169.7184805922642     
 GROUPROTATION> Rotating group AMIDE by     80.35440504943743     
 GROUPROTATION> Rotating group CH2CH31 by     51.45480712988860     
Qu       3747 E=      -66.0157137441 steps=  261 RMS= 0.82120E-04 Markov E=    -66.01571407     t=      519.2
 GROUPROTATION> Rotating group COO by     84.65403900391202     
 GROUPROTATION> Rotating group CH2CH32 by    -2.161547758896649     
 GROUPROTATION> Rotating group 2CH2CH3 by     95.44436583809347     
Qu       3748 E=      -66.2258627447 steps=  267 RMS= 0.68856E-04 Markov E=    -66.01571374     t=      519.3
 GROUPROTATION> Rotating group COO by    -7.998524720835460     
 GROUPROTATION> Rotating group AMIDE by     21.45536104137970     
 GROUPROTATION> Rotating group CH2CH31 by     121.0914239818657     
 GROUPROTATION> Rotating group CH2CH32 by    -98.30927842246493     
Qu       3749 E=      -65.2726339269 steps=  213 RMS= 0.87885E-04 Markov E=    -66.22586274     t=      519.5
 GROUPROTATION> Rotating group COO by    -45.09623249385792     
 GROUPROTATION> Rotating group NH2 by     112.1499034161616     
 GROUPROTATION> Rotating group AMIDE by     4.586064927497446     
 GROUPROTATION> Rotating group CH2CH32 by     147.9357539849231     
Qu       3750 E=      -66.2312661641 steps=  219 RMS= 0.56252E-04 Markov E=    -66.22586274     t=      519.6
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    -4.965472948842802     
 GROUPROTATION> Rotating group AMIDE by     156.1340562961131     
 GROUPROTATION> Rotating group CH2CH31 by     93.37529854754050     
 GROUPROTATION> Rotating group CH2CH32 by     169.6943571613878     
Qu       3751 E=      -62.5213314919 steps=  268 RMS= 0.73188E-04 Markov E=    -66.23126616     t=      519.7
 GROUPROTATION> Rotating group COO by     136.1959367080066     
 GROUPROTATION> Rotating group AMIDE by     110.7514078185908     
Qu       3752 E=      -64.6814488869 steps=  242 RMS= 0.33302E-04 Markov E=    -62.52133149     t=      519.9
 GROUPROTATION> Rotating group NH2 by     97.71528248633490     
 GROUPROTATION> Rotating group CH2CH32 by     137.4264801526076     
 GROUPROTATION> Rotating group 2CH2CH3 by     163.8668913513454     
Qu       3753 E=      -63.1317891604 steps=  233 RMS= 0.33976E-04 Markov E=    -64.68144889     t=      520.0
 GROUPROTATION> Rotating group COO by     44.50438173414892     
 GROUPROTATION> Rotating group NH2 by     141.4489008871713     
 GROUPROTATION> Rotating group AMIDE by    -74.32881516702089     
 GROUPROTATION> Rotating group CH2CH32 by     121.8799977537139     
 GROUPROTATION> Rotating group O2CH2CH3 by     124.4651267529172     
Qu       3754 E=      -65.1102145958 steps=  241 RMS= 0.55531E-04 Markov E=    -64.68144889     t=      520.1
 GROUPROTATION> Rotating group COO by    -135.4593024615049     
 GROUPROTATION> Rotating group NH2 by     91.16938951672390     
 GROUPROTATION> Rotating group AMIDE by    -55.15982817413332     
 GROUPROTATION> Rotating group CH2CH32 by     43.77948917132720     
Qu       3755 E=      -64.2881928104 steps=  246 RMS= 0.63607E-04 Markov E=    -65.11021460     t=      520.3
 GROUPROTATION> Rotating group COO by    -100.8318262405959     
 GROUPROTATION> Rotating group NH2 by    -49.40191483069230     
 GROUPROTATION> Rotating group CH2CH31 by    -125.1423978916263     
Qu       3756 E=      -65.2133344169 steps=  222 RMS= 0.46093E-04 Markov E=    -65.11021460     t=      520.4
 GROUPROTATION> Rotating group COO by    -21.88124291975521     
 GROUPROTATION> Rotating group NH2 by     92.95929000847775     
 GROUPROTATION> Rotating group AMIDE by     122.0340036873341     
 GROUPROTATION> Rotating group CH2CH32 by     42.64484839181559     
 GROUPROTATION> Rotating group 2CH2CH3 by     126.3211715143768     
 GROUPROTATION> Rotating group O2CH2CH3 by     129.1879150211390     
Qu       3757 E=      -64.2725708938 steps=  379 RMS= 0.76556E-04 Markov E=    -65.21333442     t=      520.6
 GROUPROTATION> Rotating group COO by    -138.7816419360670     
 GROUPROTATION> Rotating group AMIDE by     21.16605480306110     
 GROUPROTATION> Rotating group CH2CH32 by    -91.82254242370934     
 GROUPROTATION> Rotating group 2CH2CH3 by    -106.3463165125649     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.9276232312362     
Qu       3758 E=      -66.1356031277 steps=  248 RMS= 0.62261E-04 Markov E=    -65.21333442     t=      520.8
 GROUPROTATION> Rotating group COO by     24.65341030189354     
 GROUPROTATION> Rotating group NH2 by     19.56028412914350     
 GROUPROTATION> Rotating group AMIDE by     12.17643901115542     
 GROUPROTATION> Rotating group CH2CH31 by     130.2309308104697     
Qu       3759 E=      -68.3789792751 steps=  251 RMS= 0.80707E-04 Markov E=    -66.13560313     t=      520.9
 GROUPROTATION> Rotating group NH2 by     132.5480087249524     
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.73146227103777     
Qu       3760 E=      -67.7948994179 steps=  285 RMS= 0.58793E-04 Markov E=    -68.37897928     t=      521.1
 GROUPROTATION> Rotating group COO by     163.0654050651661     
 GROUPROTATION> Rotating group CH2CH32 by    -132.0727837759905     
Qu       3761 E=      -64.6721273237 steps=  249 RMS= 0.74049E-04 Markov E=    -67.79489942     t=      521.2
 GROUPROTATION> Rotating group COO by    -27.29174767026447     
 GROUPROTATION> Rotating group NH2 by    -86.96513362517159     
 GROUPROTATION> Rotating group AMIDE by    -149.9828284238281     
 GROUPROTATION> Rotating group CH2CH32 by    -37.14823717798480     
Qu       3762 E=      -66.0634196843 steps=  231 RMS= 0.53383E-04 Markov E=    -67.79489942     t=      521.3
 GROUPROTATION> Rotating group NH2 by     46.95454202595613     
 GROUPROTATION> Rotating group CH2CH32 by    -120.2489415966427     
Qu       3763 E=      -64.6721276033 steps=  226 RMS= 0.50423E-04 Markov E=    -67.79489942     t=      521.4
 GROUPROTATION> Rotating group COO by    -174.2977666100099     
 GROUPROTATION> Rotating group NH2 by    -103.1548967087814     
 GROUPROTATION> Rotating group CH2CH31 by    -110.5992163870856     
 GROUPROTATION> Rotating group CH2CH32 by    -99.50937201270635     
 GROUPROTATION> Rotating group 2CH2CH3 by    -101.7280069699764     
 GROUPROTATION> Rotating group O2CH2CH3 by    -77.63599655987515     
Qu       3764 E=      -64.7664087347 steps=  351 RMS= 0.78262E-04 Markov E=    -64.67212760     t=      521.7
 GROUPROTATION> Rotating group NH2 by     130.1378766982154     
 GROUPROTATION> Rotating group AMIDE by    -120.9344175969747     
 GROUPROTATION> Rotating group 2CH2CH3 by     16.12925798821798     
Qu       3765 E=      -62.5914903514 steps=  214 RMS= 0.68443E-04 Markov E=    -64.76640873     t=      521.8
 GROUPROTATION> Rotating group NH2 by     79.88337832909316     
 GROUPROTATION> Rotating group CH2CH31 by     19.54333760472055     
 GROUPROTATION> Rotating group O2CH2CH3 by    -85.03667856053121     
Qu       3766 E=      -64.2725708939 steps=  300 RMS= 0.83460E-04 Markov E=    -64.76640873     t=      521.9
 GROUPROTATION> Rotating group NH2 by     77.86406417601061     
 GROUPROTATION> Rotating group CH2CH31 by     169.8370691430125     
 GROUPROTATION> Rotating group CH2CH32 by     86.16510578312271     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.7405635609200     
Qu       3767 E=      -49.4513367244 steps=  230 RMS= 0.63957E-04 Markov E=    -64.76640873     t=      522.1
 GROUPROTATION> Rotating group CH2CH32 by     72.58023189208971     
Qu       3768 E=      -62.1172538277 steps=  224 RMS= 0.72487E-04 Markov E=    -64.76640873     t=      522.2
 GROUPROTATION> Rotating group COO by    -80.95224603384590     
 GROUPROTATION> Rotating group NH2 by    -107.0543108514961     
 GROUPROTATION> Rotating group AMIDE by     152.6517751592013     
Qu       3769 E=      -61.3820939812 steps=  246 RMS= 0.70262E-04 Markov E=    -64.76640873     t=      522.3
 GROUPROTATION> Rotating group COO by    -7.391958428580959     
 GROUPROTATION> Rotating group AMIDE by     40.47837886604913     
 GROUPROTATION> Rotating group CH2CH31 by     127.9251410203478     
 GROUPROTATION> Rotating group O2CH2CH3 by     55.49253003080335     
Qu       3770 E=      -63.1317885516 steps=  281 RMS= 0.38988E-04 Markov E=    -64.76640873     t=      522.5
 GROUPROTATION> Rotating group NH2 by     91.82824947664469     
 GROUPROTATION> Rotating group AMIDE by     169.1550130768439     
Qu       3771 E=      -62.5914903972 steps=  221 RMS= 0.94642E-04 Markov E=    -64.76640873     t=      522.6
 GROUPROTATION> Rotating group COO by    -178.8803712447175     
 GROUPROTATION> Rotating group AMIDE by     137.6780112747271     
 GROUPROTATION> Rotating group CH2CH31 by    -77.61522000918599     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.5384745682111     
Qu       3772 E=      -61.7894945541 steps=  289 RMS= 0.86713E-04 Markov E=    -64.76640873     t=      522.8
 GROUPROTATION> Rotating group COO by     138.2078253613429     
 GROUPROTATION> Rotating group NH2 by    -179.4107232373470     
 GROUPROTATION> Rotating group AMIDE by    -31.35384323421764     
 GROUPROTATION> Rotating group CH2CH31 by    -45.72179358786795     
 GROUPROTATION> Rotating group 2CH2CH3 by    -31.05657245477168     
Qu       3773 E=      -62.0960410752 steps=  264 RMS= 0.73273E-04 Markov E=    -61.78949455     t=      522.9
 GROUPROTATION> Rotating group COO by    -125.0080103968416     
 GROUPROTATION> Rotating group NH2 by    -85.53254337791928     
 GROUPROTATION> Rotating group 2CH2CH3 by    -54.39029464574713     
Qu       3774 E=      -61.9807752659 steps=  237 RMS= 0.87586E-04 Markov E=    -62.09604108     t=      523.1
 GROUPROTATION> Rotating group COO by     69.45853345600497     
 GROUPROTATION> Rotating group AMIDE by     16.98665081893883     
 GROUPROTATION> Rotating group CH2CH31 by    -28.76547823728125     
Qu       3775 E=      -61.9807751509 steps=  222 RMS= 0.85784E-04 Markov E=    -61.98077527     t=      523.2
 GROUPROTATION> Rotating group COO by    -58.92670057841347     
 GROUPROTATION> Rotating group AMIDE by    -148.8412778325169     
 GROUPROTATION> Rotating group CH2CH32 by     120.6245444759948     
Qu       3776 E=      -66.0394689813 steps=  213 RMS= 0.89565E-04 Markov E=    -61.98077515     t=      523.3
 GROUPROTATION> Rotating group COO by     87.16065425591107     
 GROUPROTATION> Rotating group CH2CH31 by    -25.86858330280318     
Qu       3777 E=      -66.0394695248 steps=  242 RMS= 0.36105E-04 Markov E=    -66.03946898     t=      523.4
 GROUPROTATION> Rotating group COO by    -36.92561027591502     
 GROUPROTATION> Rotating group AMIDE by    -48.59106349241303     
 GROUPROTATION> Rotating group CH2CH31 by     21.77082080760742     
 GROUPROTATION> Rotating group CH2CH32 by     161.3265154600324     
Qu       3778 E=      -65.8033268996 steps=  267 RMS= 0.32537E-04 Markov E=    -66.03946952     t=      523.6
 GROUPROTATION> Rotating group COO by    -92.82136903195349     
 GROUPROTATION> Rotating group NH2 by     157.6655882620531     
 GROUPROTATION> Rotating group AMIDE by    -133.6629501764126     
 GROUPROTATION> Rotating group CH2CH31 by    -13.97542089848449     
 GROUPROTATION> Rotating group CH2CH32 by    -80.57424313167235     
Qu       3779 E=      -61.8973166085 steps=  259 RMS= 0.76551E-04 Markov E=    -66.03946952     t=      523.7
 GROUPROTATION> Rotating group COO by     111.1999204558809     
 GROUPROTATION> Rotating group NH2 by    -169.8504849578876     
 GROUPROTATION> Rotating group CH2CH32 by    -56.43919998005379     
Qu       3780 E=      -64.9982469151 steps=  246 RMS= 0.69799E-04 Markov E=    -66.03946952     t=      523.9
 GROUPROTATION> Rotating group COO by    -4.165526266755222     
 GROUPROTATION> Rotating group AMIDE by     109.9747393219566     
 GROUPROTATION> Rotating group CH2CH32 by    -58.39216104530065     
 GROUPROTATION> Rotating group O2CH2CH3 by    -44.17280296621148     
Qu       3781 E=      -61.7894945548 steps=  306 RMS= 0.63150E-04 Markov E=    -66.03946952     t=      524.1
 GROUPROTATION> Rotating group COO by    -120.7786930832227     
 GROUPROTATION> Rotating group CH2CH32 by    -71.52805087348847     
 GROUPROTATION> Rotating group 2CH2CH3 by    -153.1724675150465     
Qu       3782 E=      -60.2904101013 steps=  332 RMS= 0.99588E-04 Markov E=    -66.03946952     t=      524.2
 GROUPROTATION> Rotating group COO by     7.351681489460740     
 GROUPROTATION> Rotating group NH2 by    -101.3831970033197     
 GROUPROTATION> Rotating group CH2CH31 by    -31.96872617772858     
 GROUPROTATION> Rotating group CH2CH32 by     65.60004150472345     
Qu       3783 E=      -58.9681140806 steps=  334 RMS= 0.50430E-04 Markov E=    -60.29041010     t=      524.5
 GROUPROTATION> Rotating group COO by    -117.3036482265187     
 GROUPROTATION> Rotating group NH2 by    -44.12481599991870     
 GROUPROTATION> Rotating group CH2CH31 by     157.4054576977435     
 GROUPROTATION> Rotating group O2CH2CH3 by    -179.1689889532662     
Qu       3784 E=      -63.5883830538 steps=  342 RMS= 0.99620E-04 Markov E=    -58.96811408     t=      524.7
 GROUPROTATION> Rotating group COO by    -158.7801330134451     
 GROUPROTATION> Rotating group CH2CH31 by     160.7916841881865     
Qu       3785 E=      -61.9856928018 steps=  250 RMS= 0.54044E-04 Markov E=    -63.58838305     t=      524.8
 GROUPROTATION> Rotating group COO by     44.59400232577483     
 GROUPROTATION> Rotating group NH2 by    -84.94803486801854     
Qu       3786 E=      -64.2725710894 steps=  210 RMS= 0.99559E-04 Markov E=    -63.58838305     t=      524.9
 GROUPROTATION> Rotating group AMIDE by     19.25601321278831     
Qu       3787 E=      -64.2725713818 steps=  225 RMS= 0.75959E-04 Markov E=    -64.27257109     t=      525.0
Qu       3788 E=      -64.2725713818 steps=    0 RMS= 0.75959E-04 Markov E=    -64.27257138     t=      525.0
 GROUPROTATION> Rotating group COO by    -72.35808454108556     
 GROUPROTATION> Rotating group CH2CH32 by    -70.30393970677925     
 GROUPROTATION> Rotating group O2CH2CH3 by    -9.163567265561960     
Qu       3789 E=      -64.2293076070 steps=  217 RMS= 0.98957E-04 Markov E=    -64.27257138     t=      525.2
 GROUPROTATION> Rotating group COO by     96.00758553008156     
 GROUPROTATION> Rotating group NH2 by     101.0732808475186     
 GROUPROTATION> Rotating group AMIDE by    -17.97438317720349     
 GROUPROTATION> Rotating group CH2CH31 by    -2.360666990188494     
 GROUPROTATION> Rotating group CH2CH32 by    -22.69236561720425     
Qu       3790 E=      -63.7938602453 steps=  225 RMS= 0.38943E-04 Markov E=    -64.22930761     t=      525.3
 GROUPROTATION> Rotating group NH2 by    -45.86532715828125     
Qu       3791 E=      -63.7938601971 steps=  206 RMS= 0.97140E-04 Markov E=    -63.79386025     t=      525.4
 GROUPROTATION> Rotating group CH2CH31 by    -122.6179751431429     
Qu       3792 E=      -63.6824726344 steps=  207 RMS= 0.61020E-04 Markov E=    -63.79386020     t=      525.5
 GROUPROTATION> Rotating group NH2 by    -168.4492844126847     
 GROUPROTATION> Rotating group AMIDE by    -71.99351399692361     
 GROUPROTATION> Rotating group CH2CH31 by    -112.3477210206829     
Qu       3793 E=      -62.4739140847 steps=  260 RMS= 0.42468E-04 Markov E=    -63.68247263     t=      525.7
 GROUPROTATION> Rotating group AMIDE by    -91.14098144822216     
 GROUPROTATION> Rotating group O2CH2CH3 by     24.93100024190959     
Qu       3794 E=      -61.4754501567 steps=  235 RMS= 0.77867E-04 Markov E=    -63.68247263     t=      525.8
 GROUPROTATION> Rotating group COO by    -120.3059503003457     
 GROUPROTATION> Rotating group NH2 by     158.7130503308352     
 GROUPROTATION> Rotating group CH2CH31 by    -20.60586060585316     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.38089187934432     
Qu       3795 E=      -67.5682017804 steps=  247 RMS= 0.86681E-04 Markov E=    -63.68247263     t=      525.9
 GROUPROTATION> Rotating group NH2 by    -48.41250156221933     
 GROUPROTATION> Rotating group AMIDE by     120.7653566532537     
Qu       3796 E=      -67.5682017748 steps=  251 RMS= 0.68778E-04 Markov E=    -67.56820178     t=      526.1
 GROUPROTATION> Rotating group NH2 by    -108.5173625505995     
Qu       3797 E=      -66.3329556999 steps=  218 RMS= 0.50601E-04 Markov E=    -67.56820177     t=      526.2
 GROUPROTATION> Rotating group COO by    -74.13247967985396     
 GROUPROTATION> Rotating group CH2CH31 by     14.21510381124632     
Qu       3798 E=      -66.3329555497 steps=  227 RMS= 0.51227E-04 Markov E=    -66.33295570     t=      526.3
 GROUPROTATION> Rotating group CH2CH32 by     4.430596357005703     
 GROUPROTATION> Rotating group O2CH2CH3 by     162.8097226702045     
Qu       3799 E=      -64.0695960800 steps=  223 RMS= 0.30930E-04 Markov E=    -66.33295555     t=      526.4
 GROUPROTATION> Rotating group NH2 by     89.18043398186207     
 GROUPROTATION> Rotating group CH2CH32 by     37.00787977515144     
Qu       3800 E=      -67.5682014482 steps=  216 RMS= 0.70711E-04 Markov E=    -66.33295555     t=      526.6
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     156.9363009648418     
 GROUPROTATION> Rotating group AMIDE by    -83.16359133506673     
 GROUPROTATION> Rotating group 2CH2CH3 by    -162.1425503097905     
 GROUPROTATION> Rotating group O2CH2CH3 by     75.35972182530649     
Qu       3801 E=      -62.5084321669 steps=  265 RMS= 0.45827E-04 Markov E=    -67.56820145     t=      526.7
 GROUPROTATION> Rotating group COO by    -175.5880769537603     
 GROUPROTATION> Rotating group NH2 by    -11.78505708454916     
 GROUPROTATION> Rotating group CH2CH32 by    -162.2582756023784     
 GROUPROTATION> Rotating group 2CH2CH3 by     85.75373544267259     
Qu       3802 E=      -66.0394690498 steps=  288 RMS= 0.54527E-04 Markov E=    -67.56820145     t=      526.9
 GROUPROTATION> Rotating group CH2CH31 by     12.03398919278538     
 GROUPROTATION> Rotating group 2CH2CH3 by     33.49050525358915     
Qu       3803 E=      -66.0394690498 steps=  275 RMS= 0.54761E-04 Markov E=    -66.03946905     t=      527.1
 GROUPROTATION> Rotating group CH2CH31 by    -42.60788103997185     
 GROUPROTATION> Rotating group CH2CH32 by     123.0429684812370     
 GROUPROTATION> Rotating group 2CH2CH3 by     92.89466244862753     
 GROUPROTATION> Rotating group O2CH2CH3 by    -163.3124823299079     
Qu       3804 E=      -58.4322963849 steps=  234 RMS= 0.78026E-04 Markov E=    -66.03946905     t=      527.2
 GROUPROTATION> Rotating group AMIDE by     165.7882867995489     
 GROUPROTATION> Rotating group 2CH2CH3 by     47.70451013933275     
 GROUPROTATION> Rotating group O2CH2CH3 by     56.35963222157525     
Qu       3805 E=      -63.6994895534 steps=  309 RMS= 0.56779E-04 Markov E=    -66.03946905     t=      527.4
 GROUPROTATION> Rotating group CH2CH32 by    -107.7574823738466     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.3302809297660     
Qu       3806 E=      -62.8347516479 steps=  289 RMS= 0.76633E-04 Markov E=    -66.03946905     t=      527.5
 GROUPROTATION> Rotating group COO by     59.40422308492785     
 GROUPROTATION> Rotating group NH2 by    -76.25058117688413     
 GROUPROTATION> Rotating group AMIDE by     11.05785128243536     
 GROUPROTATION> Rotating group CH2CH32 by     165.5183844026990     
Qu       3807 E=      -63.2121273421 steps=  251 RMS= 0.90041E-04 Markov E=    -66.03946905     t=      527.7
 GROUPROTATION> Rotating group COO by     83.82428751653897     
 GROUPROTATION> Rotating group NH2 by     174.8111883013179     
 GROUPROTATION> Rotating group AMIDE by     96.83544188951088     
 GROUPROTATION> Rotating group CH2CH31 by     19.14215331906047     
Qu       3808 E=      -65.6846336674 steps=  262 RMS= 0.63356E-04 Markov E=    -66.03946905     t=      527.8
 GROUPROTATION> Rotating group COO by     177.8592046461424     
 GROUPROTATION> Rotating group NH2 by     58.81202034323189     
 GROUPROTATION> Rotating group AMIDE by     145.5866012246547     
 GROUPROTATION> Rotating group CH2CH31 by     49.04216018584689     
 GROUPROTATION> Rotating group CH2CH32 by     27.31723541009828     
Qu       3809 E=      -63.8008435594 steps=  238 RMS= 0.79803E-04 Markov E=    -65.68463367     t=      528.0
 GROUPROTATION> Rotating group NH2 by     26.36307379552502     
 GROUPROTATION> Rotating group CH2CH31 by    -29.90963276783161     
 GROUPROTATION> Rotating group CH2CH32 by    -114.0441898541765     
 GROUPROTATION> Rotating group 2CH2CH3 by     9.096950429800579     
 GROUPROTATION> Rotating group O2CH2CH3 by    -105.9027121972034     
Qu       3810 E=      -64.3637530338 steps=  317 RMS= 0.93341E-04 Markov E=    -65.68463367     t=      528.1
 GROUPROTATION> Rotating group NH2 by    -161.2464871241214     
 GROUPROTATION> Rotating group AMIDE by     120.3630509246355     
 GROUPROTATION> Rotating group CH2CH31 by     43.15710171646860     
Qu       3811 E=      -63.6994895536 steps=  258 RMS= 0.69871E-04 Markov E=    -65.68463367     t=      528.3
 GROUPROTATION> Rotating group NH2 by    -53.87411413779787     
 GROUPROTATION> Rotating group CH2CH31 by    -59.18485891345495     
Qu       3812 E=      -63.6994895537 steps=  242 RMS= 0.49752E-04 Markov E=    -63.69948955     t=      528.4
 GROUPROTATION> Rotating group NH2 by    -91.22946283698208     
 GROUPROTATION> Rotating group CH2CH31 by     149.7468357311292     
 GROUPROTATION> Rotating group CH2CH32 by     147.2563696823261     
 GROUPROTATION> Rotating group 2CH2CH3 by     150.8282148349922     
Qu       3813 E=      -61.6838705655 steps=  269 RMS= 0.72002E-04 Markov E=    -63.69948955     t=      528.6
 GROUPROTATION> Rotating group AMIDE by    -26.72483159873968     
Qu       3814 E=      -61.6838705524 steps=  207 RMS= 0.81584E-04 Markov E=    -61.68387057     t=      528.7
 GROUPROTATION> Rotating group COO by    -45.37680012421526     
 GROUPROTATION> Rotating group NH2 by     119.5309790926188     
 GROUPROTATION> Rotating group AMIDE by     100.7181690084549     
 GROUPROTATION> Rotating group CH2CH31 by     100.3926300582548     
Qu       3815 E=      -63.1707410344 steps=  254 RMS= 0.65193E-04 Markov E=    -61.68387055     t=      528.8
 GROUPROTATION> Rotating group COO by    -96.87569972411781     
 GROUPROTATION> Rotating group CH2CH31 by    -93.10306052516033     
Qu       3816 E=      -64.9426970357 steps=  260 RMS= 0.86271E-04 Markov E=    -63.17074103     t=      529.0
 GROUPROTATION> Rotating group NH2 by    -70.97733255909354     
Qu       3817 E=      -63.7938610744 steps=  209 RMS= 0.32225E-04 Markov E=    -64.94269704     t=      529.1
 GROUPROTATION> Rotating group NH2 by    -127.2698195995072     
 GROUPROTATION> Rotating group CH2CH31 by     126.9880508704718     
Qu       3818 E=      -62.0213111449 steps=  207 RMS= 0.54596E-04 Markov E=    -64.94269704     t=      529.2
 GROUPROTATION> Rotating group COO by    -2.170696490277579     
 GROUPROTATION> Rotating group NH2 by    -83.07666367121084     
 GROUPROTATION> Rotating group AMIDE by    -89.69362280445904     
 GROUPROTATION> Rotating group O2CH2CH3 by    -113.1074582018146     
Qu       3819 E=      -56.0446134951 steps=  217 RMS= 0.77997E-04 Markov E=    -64.94269704     t=      529.3
 GROUPROTATION> Rotating group COO by     166.3430058844851     
 GROUPROTATION> Rotating group NH2 by    -111.9418916951937     
 GROUPROTATION> Rotating group O2CH2CH3 by     127.1200467155234     
Qu       3820 E=      -63.7938602456 steps=  370 RMS= 0.87973E-04 Markov E=    -64.94269704     t=      529.5
 GROUPROTATION> Rotating group COO by    -169.9853693934244     
 GROUPROTATION> Rotating group NH2 by     68.18330092818717     
 GROUPROTATION> Rotating group CH2CH31 by     142.4683116273056     
 GROUPROTATION> Rotating group CH2CH32 by    -44.02885383372151     
 GROUPROTATION> Rotating group O2CH2CH3 by     139.9195166437652     
Qu       3821 E=      -55.3882667324 steps=  256 RMS= 0.83304E-04 Markov E=    -63.79386025     t=      529.7
 GROUPROTATION> Rotating group COO by    -126.2593831446839     
 GROUPROTATION> Rotating group AMIDE by     92.47957410974556     
 GROUPROTATION> Rotating group CH2CH31 by    -2.599415317313021     
 GROUPROTATION> Rotating group CH2CH32 by    -74.40844912175604     
 GROUPROTATION> Rotating group 2CH2CH3 by    -67.28572060789794     
Qu       3822 E=      -65.2742616115 steps=  286 RMS= 0.80757E-04 Markov E=    -63.79386025     t=      529.9
 GROUPROTATION> Rotating group NH2 by    -33.09648223665492     
 GROUPROTATION> Rotating group AMIDE by    -27.62500753088915     
 GROUPROTATION> Rotating group CH2CH31 by    -80.80649058317756     
 GROUPROTATION> Rotating group CH2CH32 by    -98.45858239441345     
Qu       3823 E=      -64.9982471871 steps=  230 RMS= 0.77861E-04 Markov E=    -65.27426161     t=      530.0
 GROUPROTATION> Rotating group COO by     18.60272476789854     
 GROUPROTATION> Rotating group NH2 by    -107.8025695949594     
 GROUPROTATION> Rotating group CH2CH32 by     155.5830976126774     
Qu       3824 E=      -65.2549830971 steps=  233 RMS= 0.37018E-04 Markov E=    -64.99824719     t=      530.1
 GROUPROTATION> Rotating group COO by    -161.5274543922104     
 GROUPROTATION> Rotating group NH2 by    -147.7172770409328     
 GROUPROTATION> Rotating group CH2CH32 by     22.23371421586102     
 GROUPROTATION> Rotating group O2CH2CH3 by     90.81500873467373     
Qu       3825 E=      -65.1766710917 steps=  229 RMS= 0.92183E-04 Markov E=    -65.25498310     t=      530.2
 GROUPROTATION> Rotating group NH2 by     119.2966526447956     
 GROUPROTATION> Rotating group CH2CH32 by    -150.5208259576225     
Qu       3826 E=      -64.1623804400 steps=  213 RMS= 0.58840E-04 Markov E=    -65.17667109     t=      530.4
 GROUPROTATION> Rotating group COO by     88.86291956650409     
 GROUPROTATION> Rotating group NH2 by    -165.1507015832251     
 GROUPROTATION> Rotating group AMIDE by    -171.7937937218385     
 GROUPROTATION> Rotating group CH2CH32 by     152.8646606561097     
 GROUPROTATION> Rotating group 2CH2CH3 by    -70.65903715908080     
 GROUPROTATION> Rotating group O2CH2CH3 by    0.3384521848022182     
Qu       3827 E=      -57.2891280702 steps=  220 RMS= 0.99136E-04 Markov E=    -64.16238044     t=      530.5
 GROUPROTATION> Rotating group AMIDE by    -104.5746887985824     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.133881629249746     
Qu       3828 E=      -61.0463326237 steps=  246 RMS= 0.40142E-04 Markov E=    -64.16238044     t=      530.6
 GROUPROTATION> Rotating group COO by     151.7724531697730     
 GROUPROTATION> Rotating group NH2 by    -87.22695202132564     
 GROUPROTATION> Rotating group CH2CH32 by     108.0217086003213     
 GROUPROTATION> Rotating group O2CH2CH3 by     90.25981457533895     
Qu       3829 E=      -67.5682017799 steps=  286 RMS= 0.84301E-04 Markov E=    -64.16238044     t=      530.8
 GROUPROTATION> Rotating group NH2 by    -21.27351594929628     
 GROUPROTATION> Rotating group CH2CH31 by    -174.7232215631897     
 GROUPROTATION> Rotating group CH2CH32 by    -49.51581249198314     
Qu       3830 E=      -68.3789790529 steps=  234 RMS= 0.93671E-04 Markov E=    -67.56820178     t=      530.9
 GROUPROTATION> Rotating group NH2 by     106.0852883525609     
 GROUPROTATION> Rotating group AMIDE by     128.5236830100493     
 GROUPROTATION> Rotating group CH2CH32 by     53.15366532210374     
Qu       3831 E=      -66.1531490586 steps=  287 RMS= 0.87377E-04 Markov E=    -68.37897905     t=      531.1
 GROUPROTATION> Rotating group COO by     125.0388699627970     
 GROUPROTATION> Rotating group NH2 by     57.68491237681035     
 GROUPROTATION> Rotating group O2CH2CH3 by     18.28183991381044     
Qu       3832 E=      -68.3789789392 steps=  240 RMS= 0.89570E-04 Markov E=    -68.37897905     t=      531.2
 GROUPROTATION> Rotating group O2CH2CH3 by     6.499462618171261     
Qu       3833 E=      -68.3789788934 steps=  204 RMS= 0.36761E-04 Markov E=    -68.37897894     t=      531.3
 GROUPROTATION> Rotating group COO by     133.9865006311413     
 GROUPROTATION> Rotating group AMIDE by     12.66209843902995     
 GROUPROTATION> Rotating group CH2CH32 by     81.89736274356162     
 GROUPROTATION> Rotating group 2CH2CH3 by     67.94196295267098     
Qu       3834 E=      -67.2887572010 steps=  269 RMS= 0.32860E-04 Markov E=    -68.37897889     t=      531.5
 GROUPROTATION> Rotating group COO by    -1.498020218269680     
Qu       3835 E=      -67.2887570826 steps=  141 RMS= 0.99565E-04 Markov E=    -67.28875720     t=      531.6
 GROUPROTATION> Rotating group COO by     67.86437245240187     
 GROUPROTATION> Rotating group AMIDE by     77.77781534559406     
 GROUPROTATION> Rotating group 2CH2CH3 by     64.11758704200075     
 GROUPROTATION> Rotating group O2CH2CH3 by     67.95081774876098     
Qu       3836 E=      -65.8042006603 steps=  273 RMS= 0.32241E-04 Markov E=    -67.28875708     t=      531.7
 GROUPROTATION> Rotating group COO by    -173.1939962116541     
 GROUPROTATION> Rotating group AMIDE by     178.9757439859575     
Qu       3837 E=      -64.9976990763 steps=  221 RMS= 0.62461E-04 Markov E=    -67.28875708     t=      531.8
 GROUPROTATION> Rotating group COO by    -129.7745748142285     
 GROUPROTATION> Rotating group NH2 by    -170.3275826745865     
 GROUPROTATION> Rotating group 2CH2CH3 by     151.6934923448373     
Qu       3838 E=      -64.7567022723 steps=  289 RMS= 0.90726E-04 Markov E=    -67.28875708     t=      532.0
 GROUPROTATION> Rotating group NH2 by     41.69871127894137     
 GROUPROTATION> Rotating group AMIDE by    -141.8319773016379     
 GROUPROTATION> Rotating group 2CH2CH3 by    -105.1502675771806     
Qu       3839 E=      -60.8813759518 steps=  227 RMS= 0.70283E-04 Markov E=    -67.28875708     t=      532.1
 GROUPROTATION> Rotating group NH2 by     3.527437287529711     
Qu       3840 E=      -67.2887569867 steps=  160 RMS= 0.85070E-04 Markov E=    -67.28875708     t=      532.2
 GROUPROTATION> Rotating group AMIDE by     126.1556134063076     
 GROUPROTATION> Rotating group CH2CH31 by    -70.44105839750745     
 GROUPROTATION> Rotating group 2CH2CH3 by    -138.0580572349380     
 GROUPROTATION> Rotating group O2CH2CH3 by    -23.21035183029307     
Qu       3841 E=      -64.7664093664 steps=  382 RMS= 0.70431E-04 Markov E=    -67.28875699     t=      532.4
 GROUPROTATION> Rotating group NH2 by     122.9520552743138     
 GROUPROTATION> Rotating group AMIDE by     146.7080701558561     
Qu       3842 E=      -65.0932319111 steps=  246 RMS= 0.82539E-04 Markov E=    -67.28875699     t=      532.6
 GROUPROTATION> Rotating group COO by     87.67769651401004     
 GROUPROTATION> Rotating group CH2CH32 by     39.90644409042344     
Qu       3843 E=      -67.2887571977 steps=  232 RMS= 0.97173E-04 Markov E=    -67.28875699     t=      532.7
 GROUPROTATION> Rotating group AMIDE by    -140.0228180792055     
 GROUPROTATION> Rotating group 2CH2CH3 by     106.1285281179167     
 GROUPROTATION> Rotating group O2CH2CH3 by    -97.06906312165353     
Qu       3844 E=      -60.6688962642 steps=  216 RMS= 0.41138E-04 Markov E=    -67.28875720     t=      532.8
 GROUPROTATION> Rotating group COO by    -160.3348017005356     
 GROUPROTATION> Rotating group NH2 by    -158.9541543837000     
Qu       3845 E=      -66.0781738681 steps=  209 RMS= 0.94475E-04 Markov E=    -67.28875720     t=      532.9
 GROUPROTATION> Rotating group NH2 by     113.0549154574411     
 GROUPROTATION> Rotating group AMIDE by     72.84870361566088     
Qu       3846 E=      -66.7417251666 steps=  237 RMS= 0.73899E-04 Markov E=    -67.28875720     t=      533.1
 GROUPROTATION> Rotating group COO by     102.5421669597522     
 GROUPROTATION> Rotating group NH2 by     7.617874083504396     
Qu       3847 E=      -66.7417230741 steps=  208 RMS= 0.92735E-04 Markov E=    -66.74172517     t=      533.2
 GROUPROTATION> Rotating group COO by    -162.6332856554892     
 GROUPROTATION> Rotating group NH2 by     76.02278475286947     
Qu       3848 E=      -66.0781739714 steps=  216 RMS= 0.69554E-04 Markov E=    -66.74172307     t=      533.3
 GROUPROTATION> Rotating group COO by     92.76198734339074     
 GROUPROTATION> Rotating group NH2 by    -132.5703369265024     
 GROUPROTATION> Rotating group O2CH2CH3 by    -151.2177419539258     
Qu       3849 E=      -63.9949487102 steps=  242 RMS= 0.37973E-04 Markov E=    -66.07817397     t=      533.4
 GROUPROTATION> Rotating group NH2 by    -144.9072382033150     
 GROUPROTATION> Rotating group 2CH2CH3 by     168.5659129013594     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.70955501250768     
Qu       3850 E=      -62.6524438819 steps=  241 RMS= 0.54749E-04 Markov E=    -66.07817397     t=      533.6
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 CH2CH31 by    -65.02489111650995     
 GROUPROTATION> Rotating group O2CH2CH3 by     60.04222954315019     
Qu       3851 E=      -66.0781743490 steps=  333 RMS= 0.54613E-04 Markov E=    -66.07817397     t=      533.8
 GROUPROTATION> Rotating group AMIDE by     130.6896936440063     
 GROUPROTATION> Rotating group CH2CH31 by     65.33842582776407     
 GROUPROTATION> Rotating group O2CH2CH3 by     112.7285805622006     
Qu       3852 E=      -60.9334611234 steps=  279 RMS= 0.80248E-04 Markov E=    -66.07817435     t=      533.9
Qu       3853 E=      -66.0781743490 steps=    0 RMS= 0.54613E-04 Markov E=    -66.07817435     t=      533.9
 GROUPROTATION> Rotating group AMIDE by     55.78171212542792     
 GROUPROTATION> Rotating group CH2CH32 by    -172.5147871655542     
Qu       3854 E=      -67.1538362134 steps=  253 RMS= 0.60667E-04 Markov E=    -66.07817435     t=      534.1
 GROUPROTATION> Rotating group COO by     138.9865680192663     
 GROUPROTATION> Rotating group NH2 by    -179.9007165775182     
 GROUPROTATION> Rotating group CH2CH32 by    -166.3137238330957     
Qu       3855 E=      -64.5452267850 steps=  261 RMS= 0.99398E-04 Markov E=    -67.15383621     t=      534.2
 GROUPROTATION> Rotating group COO by    -21.54509862397850     
 GROUPROTATION> Rotating group NH2 by    -115.8393110870854     
Qu       3856 E=      -67.7948993615 steps=  219 RMS= 0.73305E-04 Markov E=    -67.15383621     t=      534.3
 GROUPROTATION> Rotating group COO by     114.0960176295969     
 GROUPROTATION> Rotating group NH2 by     19.20446510218556     
 GROUPROTATION> Rotating group AMIDE by     13.82523862840328     
 GROUPROTATION> Rotating group CH2CH31 by     101.1556171871954     
 GROUPROTATION> Rotating group CH2CH32 by     123.6425504872548     
Qu       3857 E=      -64.3637530334 steps=  254 RMS= 0.96236E-04 Markov E=    -67.79489936     t=      534.5
 GROUPROTATION> Rotating group COO by     118.9294575799652     
 GROUPROTATION> Rotating group CH2CH32 by    -38.93998741914463     
 GROUPROTATION> Rotating group 2CH2CH3 by    -41.13111833716290     
 GROUPROTATION> Rotating group O2CH2CH3 by     64.45667781167747     
Qu       3858 E=      -67.7948991703 steps=  254 RMS= 0.51344E-04 Markov E=    -67.79489936     t=      534.6
 GROUPROTATION> Rotating group NH2 by     144.7587111542803     
 GROUPROTATION> Rotating group CH2CH31 by    -68.16826883984557     
 GROUPROTATION> Rotating group O2CH2CH3 by     145.6122082436971     
Qu       3859 E=      -64.6814482763 steps=  320 RMS= 0.91230E-04 Markov E=    -67.79489917     t=      534.8
 GROUPROTATION> Rotating group NH2 by     46.28674303154600     
 GROUPROTATION> Rotating group CH2CH32 by     61.98236235767086     
Qu       3860 E=      -66.7417248855 steps=  232 RMS= 0.96175E-04 Markov E=    -67.79489917     t=      534.9
 GROUPROTATION> Rotating group COO by     166.8606232273919     
 GROUPROTATION> Rotating group CH2CH31 by    -70.67867169597839     
 GROUPROTATION> Rotating group O2CH2CH3 by     2.484322087932131     
Qu       3861 E=      -66.0157138110 steps=  220 RMS= 0.70048E-04 Markov E=    -66.74172489     t=      535.1
 GROUPROTATION> Rotating group NH2 by     61.03765990987021     
Qu       3862 E=      -66.7417248885 steps=  226 RMS= 0.16428E-04 Markov E=    -66.74172489     t=      535.2
 GROUPROTATION> Rotating group NH2 by    -43.53237552528844     
 GROUPROTATION> Rotating group AMIDE by    -82.98507050049001     
 GROUPROTATION> Rotating group CH2CH31 by    -82.67808342309402     
 GROUPROTATION> Rotating group CH2CH32 by    -19.75794892905903     
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.39886810984947     
 GROUPROTATION> Rotating group O2CH2CH3 by     1.034418949752549     
Qu       3863 E=      -64.5367869256 steps=  323 RMS= 0.68044E-04 Markov E=    -66.74172489     t=      535.4
 GROUPROTATION> Rotating group CH2CH32 by    -49.48883821140087     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.1057472488427     
Qu       3864 E=      -64.2725708950 steps=  234 RMS= 0.46949E-04 Markov E=    -64.53678693     t=      535.5
 GROUPROTATION> Rotating group COO by    -113.1733464220242     
 GROUPROTATION> Rotating group NH2 by    -75.07875049821482     
 GROUPROTATION> Rotating group CH2CH31 by     144.6320796330899     
 GROUPROTATION> Rotating group 2CH2CH3 by     125.1303313966528     
Qu       3865 E=      -67.2887572001 steps=  233 RMS= 0.70001E-04 Markov E=    -64.27257089     t=      535.6
 GROUPROTATION> Rotating group COO by    -142.1918770173505     
 GROUPROTATION> Rotating group NH2 by     123.0719978547604     
 GROUPROTATION> Rotating group 2CH2CH3 by    -54.87522166936321     
 GROUPROTATION> Rotating group O2CH2CH3 by     177.1746701812008     
Qu       3866 E=      -63.9949487083 steps=  314 RMS= 0.92852E-04 Markov E=    -67.28875720     t=      535.8
 GROUPROTATION> Rotating group AMIDE by    -176.0989711719897     
 GROUPROTATION> Rotating group CH2CH31 by    -77.36389245572798     
 GROUPROTATION> Rotating group O2CH2CH3 by    -130.7050177524924     
Qu       3867 E=      -62.1784422263 steps=  252 RMS= 0.98409E-04 Markov E=    -67.28875720     t=      536.0
 GROUPROTATION> Rotating group NH2 by    -142.8159518237094     
 GROUPROTATION> Rotating group AMIDE by    -117.2037727670045     
 GROUPROTATION> Rotating group CH2CH31 by     74.21382458880342     
 GROUPROTATION> Rotating group CH2CH32 by    -90.55103510045879     
Qu       3868 E=      -64.0781697588 steps=  230 RMS= 0.87605E-04 Markov E=    -67.28875720     t=      536.1
 GROUPROTATION> Rotating group COO by     67.67039612743932     
 GROUPROTATION> Rotating group NH2 by     114.4523638170338     
 GROUPROTATION> Rotating group CH2CH31 by     136.3326923057642     
 GROUPROTATION> Rotating group CH2CH32 by     103.7771054664176     
 GROUPROTATION> Rotating group 2CH2CH3 by    -48.23534778512181     
Qu       3869 E=      -66.3909809077 steps=  291 RMS= 0.90127E-04 Markov E=    -67.28875720     t=      536.2
 GROUPROTATION> Rotating group AMIDE by     158.5697768135172     
 GROUPROTATION> Rotating group 2CH2CH3 by     28.88438810435699     
Qu       3870 E=      -64.9976996126 steps=  242 RMS= 0.25370E-04 Markov E=    -67.28875720     t=      536.4
 GROUPROTATION> Rotating group COO by    -3.730537211051459     
 GROUPROTATION> Rotating group NH2 by    -117.9126476409211     
 GROUPROTATION> Rotating group AMIDE by    -110.7215104530757     
 GROUPROTATION> Rotating group CH2CH31 by    -130.4890884903227     
 GROUPROTATION> Rotating group CH2CH32 by     96.41613600288181     
 GROUPROTATION> Rotating group 2CH2CH3 by     91.36244474964309     
 GROUPROTATION> Rotating group O2CH2CH3 by    -45.50649674567303     
Qu       3871 E=      -63.2830792320 steps=  252 RMS= 0.96969E-04 Markov E=    -67.28875720     t=      536.5
 GROUPROTATION> Rotating group COO by    -161.8431774055415     
 GROUPROTATION> Rotating group NH2 by    -41.21700541027039     
Qu       3872 E=      -67.2887565715 steps=  207 RMS= 0.96812E-04 Markov E=    -67.28875720     t=      536.6
 GROUPROTATION> Rotating group COO by     93.83799272463700     
 GROUPROTATION> Rotating group AMIDE by    -131.5074792774428     
 GROUPROTATION> Rotating group CH2CH31 by     40.90975848531897     
 GROUPROTATION> Rotating group 2CH2CH3 by    -9.085101265558784     
 GROUPROTATION> Rotating group O2CH2CH3 by    -82.15676658359301     
Qu       3873 E=      -61.9316893378 steps=  260 RMS= 0.51972E-04 Markov E=    -67.28875657     t=      536.8
 GROUPROTATION> Rotating group AMIDE by     38.27816325919261     
 GROUPROTATION> Rotating group CH2CH31 by    -18.50406496837200     
 GROUPROTATION> Rotating group O2CH2CH3 by    -67.15884827117770     
Qu       3874 E=      -67.2887568266 steps=  272 RMS= 0.96655E-04 Markov E=    -67.28875657     t=      536.9
 GROUPROTATION> Rotating group COO by    -163.4882092276179     
 GROUPROTATION> Rotating group NH2 by     26.32552869784178     
 GROUPROTATION> Rotating group O2CH2CH3 by    -24.61101508278398     
Qu       3875 E=      -67.2887572001 steps=  233 RMS= 0.71368E-04 Markov E=    -67.28875683     t=      537.1
 GROUPROTATION> Rotating group COO by    -164.0613509633515     
 GROUPROTATION> Rotating group NH2 by    -16.32383262541212     
 GROUPROTATION> Rotating group O2CH2CH3 by    -66.16525140393141     
Qu       3876 E=      -67.2887568272 steps=  262 RMS= 0.88757E-04 Markov E=    -67.28875720     t=      537.2
 GROUPROTATION> Rotating group COO by    -43.37772514413162     
 GROUPROTATION> Rotating group NH2 by     26.78971173806201     
 GROUPROTATION> Rotating group CH2CH32 by     161.0773715871079     
 GROUPROTATION> Rotating group 2CH2CH3 by    -164.9684484563388     
 GROUPROTATION> Rotating group O2CH2CH3 by    -146.7127644778878     
Qu       3877 E=      -50.1226403374 steps=  249 RMS= 0.95318E-04 Markov E=    -67.28875683     t=      537.3
 GROUPROTATION> Rotating group NH2 by    -40.15355026455658     
 GROUPROTATION> Rotating group O2CH2CH3 by     54.85754035930613     
Qu       3878 E=      -67.2887567602 steps=  236 RMS= 0.72369E-04 Markov E=    -67.28875683     t=      537.5
 GROUPROTATION> Rotating group COO by     89.16891445601041     
 GROUPROTATION> Rotating group NH2 by    -98.06797348354574     
 GROUPROTATION> Rotating group CH2CH31 by     13.81907464104267     
 GROUPROTATION> Rotating group 2CH2CH3 by     56.60664404062624     
Qu       3879 E=      -66.0781738825 steps=  283 RMS= 0.91745E-04 Markov E=    -67.28875676     t=      537.6
 GROUPROTATION> Rotating group 2CH2CH3 by     83.90101992548384     
 GROUPROTATION> Rotating group O2CH2CH3 by    -155.3010879046987     
Qu       3880 E=      -65.1102138344 steps=  241 RMS= 0.77377E-04 Markov E=    -67.28875676     t=      537.8
 GROUPROTATION> Rotating group COO by     15.74013630554829     
Qu       3881 E=      -67.2887563705 steps=  194 RMS= 0.76147E-04 Markov E=    -67.28875676     t=      537.9
 GROUPROTATION> Rotating group COO by     75.26711353468406     
Qu       3882 E=      -67.2887568239 steps=  228 RMS= 0.54572E-04 Markov E=    -67.28875637     t=      538.0
 GROUPROTATION> Rotating group COO by    -34.58294695406074     
 GROUPROTATION> Rotating group NH2 by     155.9319049437696     
 GROUPROTATION> Rotating group AMIDE by     91.59683206742207     
 GROUPROTATION> Rotating group CH2CH32 by    -117.4847842707796     
Qu       3883 E=      -67.7948991705 steps=  258 RMS= 0.77217E-04 Markov E=    -67.28875682     t=      538.1
 GROUPROTATION> Rotating group COO by     39.08277294272131     
 GROUPROTATION> Rotating group CH2CH32 by     40.83929690854659     
Qu       3884 E=      -67.7948991704 steps=  232 RMS= 0.43496E-04 Markov E=    -67.79489917     t=      538.3
 GROUPROTATION> Rotating group COO by    -76.62612581093286     
 GROUPROTATION> Rotating group NH2 by    -56.47956369955422     
 GROUPROTATION> Rotating group CH2CH31 by     122.3274659649727     
 GROUPROTATION> Rotating group O2CH2CH3 by     54.37917212799735     
Qu       3885 E=      -67.5682014674 steps=  262 RMS= 0.82486E-04 Markov E=    -67.79489917     t=      538.4
 GROUPROTATION> Rotating group NH2 by     49.43507727261878     
 GROUPROTATION> Rotating group AMIDE by     9.021741849163885     
 GROUPROTATION> Rotating group O2CH2CH3 by    -179.1148807396110     
Qu       3886 E=      -65.1766714803 steps=  226 RMS= 0.88515E-04 Markov E=    -67.56820147     t=      538.5
 GROUPROTATION> Rotating group NH2 by    -171.1433396047911     
 GROUPROTATION> Rotating group O2CH2CH3 by    -57.28419196636479     
Qu       3887 E=      -64.6670860257 steps=  253 RMS= 0.74381E-04 Markov E=    -65.17667148     t=      538.7
 GROUPROTATION> Rotating group COO by     49.20806992523671     
 GROUPROTATION> Rotating group NH2 by    -78.25315998751422     
 GROUPROTATION> Rotating group CH2CH31 by    -77.18528457644240     
 GROUPROTATION> Rotating group 2CH2CH3 by     109.5464715367390     
Qu       3888 E=      -63.0087591158 steps=  294 RMS= 0.82268E-04 Markov E=    -64.66708603     t=      538.9
 GROUPROTATION> Rotating group COO by     18.99926319519780     
 GROUPROTATION> Rotating group NH2 by     49.59905937470715     
Qu       3889 E=      -63.0087588137 steps=  203 RMS= 0.43777E-04 Markov E=    -63.00875912     t=      539.0
 GROUPROTATION> Rotating group COO by    -88.59832832828468     
 GROUPROTATION> Rotating group NH2 by     54.53204101375920     
 GROUPROTATION> Rotating group O2CH2CH3 by    -26.17858039948890     
Qu       3890 E=      -63.0087591180 steps=  257 RMS= 0.29478E-04 Markov E=    -63.00875881     t=      539.1
 GROUPROTATION> Rotating group NH2 by     130.6383269057886     
 GROUPROTATION> Rotating group AMIDE by    -57.38425192015225     
 GROUPROTATION> Rotating group CH2CH32 by     51.51588361515675     
 GROUPROTATION> Rotating group O2CH2CH3 by    -127.0992698588503     
Qu       3891 E=      -57.3539901418 steps=  254 RMS= 0.67564E-04 Markov E=    -63.00875912     t=      539.3
 GROUPROTATION> Rotating group COO by     31.11793267451975     
 GROUPROTATION> Rotating group NH2 by    -81.21149158962611     
 GROUPROTATION> Rotating group CH2CH31 by     167.4873064655955     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.4985452752982     
Qu       3892 E=      -61.9315203863 steps=  257 RMS= 0.76740E-04 Markov E=    -63.00875912     t=      539.4
 GROUPROTATION> Rotating group AMIDE by    -166.7308163718689     
 GROUPROTATION> Rotating group CH2CH31 by     69.98320555503599     
 GROUPROTATION> Rotating group O2CH2CH3 by     179.7087350795927     
Qu       3893 E=      -61.6389313506 steps=  283 RMS= 0.57017E-04 Markov E=    -61.93152039     t=      539.6
 GROUPROTATION> Rotating group COO by     104.6911253293777     
 GROUPROTATION> Rotating group NH2 by     176.3422498024971     
 GROUPROTATION> Rotating group 2CH2CH3 by     137.1820446508236     
Qu       3894 E=      -65.2587019376 steps=  260 RMS= 0.51378E-04 Markov E=    -61.63893135     t=      539.7
 GROUPROTATION> Rotating group COO by    -18.57681877507050     
 GROUPROTATION> Rotating group NH2 by    -87.57682773111624     
 GROUPROTATION> Rotating group CH2CH32 by     77.15949175058006     
 GROUPROTATION> Rotating group 2CH2CH3 by     173.8206672949539     
Qu       3895 E=      -62.4780014789 steps=  267 RMS= 0.83809E-04 Markov E=    -65.25870194     t=      539.9
 GROUPROTATION> Rotating group COO by    -4.460185029826462     
 GROUPROTATION> Rotating group NH2 by    -7.665986549268573     
 GROUPROTATION> Rotating group AMIDE by    -113.5441041994059     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.37631954960276     
Qu       3896 E=      -67.1212040974 steps=  260 RMS= 0.99645E-04 Markov E=    -65.25870194     t=      540.0
Qu       3897 E=      -67.1212040974 steps=    0 RMS= 0.99645E-04 Markov E=    -67.12120410     t=      540.0
 GROUPROTATION> Rotating group CH2CH31 by    -9.918656646920445     
 GROUPROTATION> Rotating group CH2CH32 by     94.06999792962425     
Qu       3898 E=      -66.0157141009 steps=  223 RMS= 0.31200E-04 Markov E=    -67.12120410     t=      540.1
 GROUPROTATION> Rotating group NH2 by    -53.53492323979321     
 GROUPROTATION> Rotating group CH2CH31 by     74.58139815429864     
 GROUPROTATION> Rotating group CH2CH32 by    -147.0467935722319     
 GROUPROTATION> Rotating group 2CH2CH3 by     39.72376369317661     
Qu       3899 E=      -67.7948994171 steps=  270 RMS= 0.79412E-04 Markov E=    -66.01571410     t=      540.3
 GROUPROTATION> Rotating group COO by     97.02562244205389     
 GROUPROTATION> Rotating group NH2 by     120.1884161387071     
 GROUPROTATION> Rotating group CH2CH31 by    -26.66795854046952     
Qu       3900 E=      -67.1538358040 steps=  238 RMS= 0.43466E-04 Markov E=    -67.79489942     t=      540.4
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 COO by    -86.50423362608564     
 GROUPROTATION> Rotating group NH2 by    -105.2046061063593     
 GROUPROTATION> Rotating group AMIDE by     31.85602445800668     
 GROUPROTATION> Rotating group 2CH2CH3 by     106.7814874388544     
 GROUPROTATION> Rotating group O2CH2CH3 by     127.0890688780280     
Qu       3901 E=      -64.0464198875 steps=  271 RMS= 0.59358E-04 Markov E=    -67.15383580     t=      540.6
 GROUPROTATION> Rotating group COO by     82.65524471131216     
 GROUPROTATION> Rotating group CH2CH31 by     67.68413416668889     
Qu       3902 E=      -66.3329546987 steps=  236 RMS= 0.78655E-04 Markov E=    -67.15383580     t=      540.7
 GROUPROTATION> Rotating group COO by    -152.5434958790541     
 GROUPROTATION> Rotating group NH2 by     95.69310312157675     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.12339176488787     
Qu       3903 E=      -68.3789792762 steps=  265 RMS= 0.46557E-04 Markov E=    -67.15383580     t=      540.9
 GROUPROTATION> Rotating group NH2 by    -3.390018083557897     
 GROUPROTATION> Rotating group CH2CH31 by    -173.9451636024513     
 GROUPROTATION> Rotating group CH2CH32 by     134.9053363068454     
Qu       3904 E=      -65.1383473964 steps=  226 RMS= 0.76658E-04 Markov E=    -68.37897928     t=      541.0
 GROUPROTATION> Rotating group COO by     132.8059797139772     
 GROUPROTATION> Rotating group NH2 by    -113.7961761792418     
 GROUPROTATION> Rotating group AMIDE by     62.47544519972662     
 GROUPROTATION> Rotating group CH2CH31 by    -37.60963993018430     
Qu       3905 E=      -63.9372658274 steps=  244 RMS= 0.70508E-04 Markov E=    -65.13834740     t=      541.1
 GROUPROTATION> Rotating group COO by     80.09371144049352     
Qu       3906 E=      -65.1383473915 steps=  221 RMS= 0.59094E-04 Markov E=    -65.13834740     t=      541.3
 GROUPROTATION> Rotating group COO by    -54.10211673921111     
 GROUPROTATION> Rotating group NH2 by     48.07317607850609     
 GROUPROTATION> Rotating group CH2CH31 by     66.42154302513011     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.8701808853003     
Qu       3907 E=      -62.7981157117 steps=  237 RMS= 0.70977E-04 Markov E=    -65.13834739     t=      541.4
 GROUPROTATION> Rotating group COO by     78.67298157194590     
 GROUPROTATION> Rotating group NH2 by    -1.560290133748654     
 GROUPROTATION> Rotating group AMIDE by     70.64358256080756     
 GROUPROTATION> Rotating group CH2CH32 by     69.41377186987779     
Qu       3908 E=      -66.9138847716 steps=  266 RMS= 0.43683E-04 Markov E=    -65.13834739     t=      541.5
Qu       3909 E=      -66.9138847716 steps=    0 RMS= 0.43683E-04 Markov E=    -66.91388477     t=      541.5
 GROUPROTATION> Rotating group CH2CH32 by     132.2985731147871     
Qu       3910 E=      -67.5682017794 steps=  213 RMS= 0.65375E-04 Markov E=    -66.91388477     t=      541.7
 GROUPROTATION> Rotating group COO by    -42.48332010457522     
 GROUPROTATION> Rotating group CH2CH32 by     22.17864354014546     
Qu       3911 E=      -67.5682015678 steps=  220 RMS= 0.89033E-04 Markov E=    -67.56820178     t=      541.8
 GROUPROTATION> Rotating group COO by     14.22495966165316     
 GROUPROTATION> Rotating group CH2CH32 by     14.24090113813220     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.6657346091896     
Qu       3912 E=      -64.8377580836 steps=  224 RMS= 0.47875E-04 Markov E=    -67.56820157     t=      541.9
 GROUPROTATION> Rotating group COO by    -50.02725558172610     
Qu       3913 E=      -67.5682017560 steps=  210 RMS= 0.63928E-04 Markov E=    -67.56820157     t=      542.0
 GROUPROTATION> Rotating group COO by     93.38886599023006     
 GROUPROTATION> Rotating group NH2 by    -4.480064898340014     
 GROUPROTATION> Rotating group O2CH2CH3 by    -99.36853590756726     
Qu       3914 E=      -64.3834403654 steps=  243 RMS= 0.95665E-04 Markov E=    -67.56820176     t=      542.2
 GROUPROTATION> Rotating group COO by     56.79275771273235     
 GROUPROTATION> Rotating group AMIDE by    -125.0987668188304     
 GROUPROTATION> Rotating group CH2CH31 by     130.8834646750019     
Qu       3915 E=      -65.1370380083 steps=  225 RMS= 0.34566E-04 Markov E=    -67.56820176     t=      542.3
 GROUPROTATION> Rotating group COO by    -68.25560211029038     
Qu       3916 E=      -67.5682017351 steps=  214 RMS= 0.99170E-04 Markov E=    -67.56820176     t=      542.4
 GROUPROTATION> Rotating group NH2 by     79.60308620329505     
 GROUPROTATION> Rotating group CH2CH31 by     136.3955733094789     
 GROUPROTATION> Rotating group O2CH2CH3 by     2.980286767762275     
Qu       3917 E=      -67.1212040989 steps=  239 RMS= 0.19376E-04 Markov E=    -67.56820174     t=      542.5
 GROUPROTATION> Rotating group CH2CH31 by     15.64433164629268     
Qu       3918 E=      -67.1212037140 steps=  194 RMS= 0.86287E-04 Markov E=    -67.12120410     t=      542.6
 GROUPROTATION> Rotating group COO by     70.07589207310802     
 GROUPROTATION> Rotating group NH2 by    -48.31182895276318     
Qu       3919 E=      -67.1212038949 steps=  203 RMS= 0.85473E-04 Markov E=    -67.12120371     t=      542.7
 GROUPROTATION> Rotating group COO by     152.0839349886198     
 GROUPROTATION> Rotating group NH2 by    -176.0148346898708     
 GROUPROTATION> Rotating group 2CH2CH3 by    -157.7322343688816     
 GROUPROTATION> Rotating group O2CH2CH3 by     124.5261157180762     
Qu       3920 E=      -64.9426963785 steps=  400 RMS= 0.74821E-04 Markov E=    -67.12120389     t=      543.0
 GROUPROTATION> Rotating group COO by    -95.46082771595493     
 GROUPROTATION> Rotating group AMIDE by     61.42767360969352     
Qu       3921 E=      -67.1212035431 steps=  244 RMS= 0.88508E-04 Markov E=    -67.12120389     t=      543.1
 GROUPROTATION> Rotating group COO by    -165.7493002343814     
Qu       3922 E=      -67.1212039925 steps=  198 RMS= 0.85823E-04 Markov E=    -67.12120354     t=      543.2
 GROUPROTATION> Rotating group NH2 by     138.3955082332308     
 GROUPROTATION> Rotating group AMIDE by     27.25909717008734     
 GROUPROTATION> Rotating group CH2CH31 by    -31.60228581710908     
 GROUPROTATION> Rotating group O2CH2CH3 by    -139.7218250885115     
Qu       3923 E=      -64.0695960790 steps=  386 RMS= 0.79241E-04 Markov E=    -67.12120399     t=      543.5
 GROUPROTATION> Rotating group NH2 by    -43.23117790369242     
 GROUPROTATION> Rotating group AMIDE by     103.4978968377194     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.090290885341510     
Qu       3924 E=      -67.1212040976 steps=  258 RMS= 0.58165E-04 Markov E=    -67.12120399     t=      543.6
 GROUPROTATION> Rotating group NH2 by    -3.777364543925090     
 GROUPROTATION> Rotating group AMIDE by     105.1311167776719     
 GROUPROTATION> Rotating group 2CH2CH3 by    -68.32148497125894     
 GROUPROTATION> Rotating group O2CH2CH3 by    -86.86279425779345     
Qu       3925 E=      -61.8420055691 steps=  337 RMS= 0.63818E-04 Markov E=    -67.12120410     t=      543.8
 GROUPROTATION> Rotating group COO by     154.3585149011571     
 GROUPROTATION> Rotating group CH2CH32 by    -145.9554508215568     
Qu       3926 E=      -66.3446714527 steps=  213 RMS= 0.93620E-04 Markov E=    -67.12120410     t=      543.9
 GROUPROTATION> Rotating group COO by     20.15849933973932     
 GROUPROTATION> Rotating group NH2 by     1.276517973722839     
 GROUPROTATION> Rotating group 2CH2CH3 by     34.76623346265611     
Qu       3927 E=      -66.3446716056 steps=  237 RMS= 0.63090E-04 Markov E=    -66.34467145     t=      544.1
 GROUPROTATION> Rotating group COO by    -86.78826570766824     
 GROUPROTATION> Rotating group NH2 by     55.04880968159461     
 GROUPROTATION> Rotating group AMIDE by     119.7962036602293     
Qu       3928 E=      -64.5087491718 steps=  273 RMS= 0.16842E-04 Markov E=    -66.34467161     t=      544.2
 GROUPROTATION> Rotating group COO by     66.74344619637033     
 GROUPROTATION> Rotating group CH2CH32 by    -31.46193527371984     
Qu       3929 E=      -66.3446716617 steps=  227 RMS= 0.49295E-04 Markov E=    -66.34467161     t=      544.4
 GROUPROTATION> Rotating group COO by    -15.88838553023654     
 GROUPROTATION> Rotating group CH2CH31 by    -176.6474584989988     
 GROUPROTATION> Rotating group CH2CH32 by    -133.6951214060230     
Qu       3930 E=      -66.7417248868 steps=  240 RMS= 0.63794E-04 Markov E=    -66.34467166     t=      544.5
 GROUPROTATION> Rotating group NH2 by     134.6051772343517     
 GROUPROTATION> Rotating group CH2CH32 by    -90.28691212258357     
Qu       3931 E=      -67.1538358037 steps=  227 RMS= 0.52097E-04 Markov E=    -66.74172489     t=      544.6
 GROUPROTATION> Rotating group COO by     72.51268542708667     
 GROUPROTATION> Rotating group NH2 by     168.8341334252230     
 GROUPROTATION> Rotating group CH2CH32 by    -107.2496627018544     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.4491326089756     
Qu       3932 E=      -63.8609851086 steps=  289 RMS= 0.64458E-04 Markov E=    -67.15383580     t=      544.8
 GROUPROTATION> Rotating group CH2CH32 by    -146.6198602492576     
Qu       3933 E=      -63.8951904316 steps=  260 RMS= 0.73867E-04 Markov E=    -67.15383580     t=      544.9
 GROUPROTATION> Rotating group COO by     132.3938842068007     
 GROUPROTATION> Rotating group AMIDE by    -147.1017559578243     
 GROUPROTATION> Rotating group CH2CH31 by    -81.85287228177449     
 GROUPROTATION> Rotating group CH2CH32 by    -33.76382883830919     
Qu       3934 E=      -64.0081649760 steps=  223 RMS= 0.92251E-04 Markov E=    -67.15383580     t=      545.0
 GROUPROTATION> Rotating group COO by     69.61652964359367     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.23573923159090     
Qu       3935 E=      -63.3829534247 steps=  287 RMS= 0.48176E-04 Markov E=    -64.00816498     t=      545.2
 GROUPROTATION> Rotating group COO by    -163.1450779944880     
 GROUPROTATION> Rotating group CH2CH32 by    -34.80123457084923     
Qu       3936 E=      -63.3829526888 steps=  218 RMS= 0.18330E-04 Markov E=    -63.38295342     t=      545.3
 GROUPROTATION> Rotating group COO by     60.15188629977402     
 GROUPROTATION> Rotating group NH2 by    -115.7801441976716     
 GROUPROTATION> Rotating group CH2CH32 by     131.9181082009680     
Qu       3937 E=      -64.5721510359 steps=  228 RMS= 0.61257E-04 Markov E=    -63.38295269     t=      545.5
 GROUPROTATION> Rotating group COO by     14.69705061586290     
 GROUPROTATION> Rotating group NH2 by     150.2020298712682     
 GROUPROTATION> Rotating group AMIDE by    -13.37622952990918     
Qu       3938 E=      -63.4042055564 steps=  215 RMS= 0.90691E-04 Markov E=    -64.57215104     t=      545.6
 GROUPROTATION> Rotating group COO by     75.94955469999904     
 GROUPROTATION> Rotating group CH2CH32 by     142.2882631708128     
Qu       3939 E=      -63.8704536675 steps=  230 RMS= 0.75760E-04 Markov E=    -63.40420556     t=      545.7
 GROUPROTATION> Rotating group COO by     12.31422411334066     
 GROUPROTATION> Rotating group NH2 by    -136.3408411348184     
 GROUPROTATION> Rotating group AMIDE by    -46.31766528425552     
 GROUPROTATION> Rotating group 2CH2CH3 by     70.15280838238850     
 GROUPROTATION> Rotating group O2CH2CH3 by    -10.64388126821227     
Qu       3940 E=      -65.0397016034 steps=  309 RMS= 0.78561E-04 Markov E=    -63.87045367     t=      545.9
 GROUPROTATION> Rotating group COO by    -145.1809980391592     
 GROUPROTATION> Rotating group CH2CH31 by    -131.8497872223587     
 GROUPROTATION> Rotating group 2CH2CH3 by    -94.70234038196641     
Qu       3941 E=      -64.6455802344 steps=  231 RMS= 0.55947E-04 Markov E=    -65.03970160     t=      546.0
 GROUPROTATION> Rotating group AMIDE by    -39.26331706719049     
 GROUPROTATION> Rotating group CH2CH31 by     108.3105419996941     
 GROUPROTATION> Rotating group CH2CH32 by     121.5082738629686     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.37066236530889     
Qu       3942 E=      -63.6845024565 steps=  279 RMS= 0.81135E-04 Markov E=    -65.03970160     t=      546.2
 GROUPROTATION> Rotating group NH2 by     167.3536606599871     
 GROUPROTATION> Rotating group AMIDE by     13.83489127625502     
Qu       3943 E=      -63.8704535458 steps=  211 RMS= 0.72785E-04 Markov E=    -65.03970160     t=      546.3
 GROUPROTATION> Rotating group COO by    -110.1529016447619     
 GROUPROTATION> Rotating group NH2 by     165.7494371686268     
 GROUPROTATION> Rotating group AMIDE by     148.8634925782705     
 GROUPROTATION> Rotating group CH2CH31 by     96.45621985801243     
Qu       3944 E=      -63.8503495352 steps=  233 RMS= 0.86167E-04 Markov E=    -63.87045355     t=      546.4
 GROUPROTATION> Rotating group COO by    -80.06996028041735     
 GROUPROTATION> Rotating group NH2 by     18.06146633639863     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.4155633462662     
Qu       3945 E=      -65.2359963169 steps=  299 RMS= 0.59193E-04 Markov E=    -63.85034954     t=      546.6
 GROUPROTATION> Rotating group COO by     39.77246578791193     
 GROUPROTATION> Rotating group NH2 by    -57.63961207207183     
 GROUPROTATION> Rotating group AMIDE by     101.8077190431282     
 GROUPROTATION> Rotating group CH2CH32 by     159.1093007812209     
Qu       3946 E=      -67.2887572005 steps=  279 RMS= 0.60977E-04 Markov E=    -65.23599632     t=      546.7
 GROUPROTATION> Rotating group COO by   -0.8780062286473544     
 GROUPROTATION> Rotating group CH2CH31 by     177.0776697750834     
Qu       3947 E=      -65.1383475636 steps=  216 RMS= 0.31336E-04 Markov E=    -67.28875720     t=      546.9
 GROUPROTATION> Rotating group COO by     173.0937542876619     
 GROUPROTATION> Rotating group NH2 by    -171.6445763404959     
 GROUPROTATION> Rotating group CH2CH31 by    -105.2537313192595     
 GROUPROTATION> Rotating group 2CH2CH3 by    -41.14076257593613     
Qu       3948 E=      -63.8570471308 steps=  269 RMS= 0.70535E-04 Markov E=    -67.28875720     t=      547.0
 GROUPROTATION> Rotating group COO by    -73.78446048429474     
 GROUPROTATION> Rotating group NH2 by     32.34019333831247     
 GROUPROTATION> Rotating group AMIDE by    -172.6742390106030     
 GROUPROTATION> Rotating group CH2CH31 by     163.9803332877269     
 GROUPROTATION> Rotating group CH2CH32 by     25.10526322024412     
 GROUPROTATION> Rotating group 2CH2CH3 by     11.38655994105210     
Qu       3949 E=      -63.8848399490 steps=  217 RMS= 0.43027E-04 Markov E=    -63.85704713     t=      547.1
 GROUPROTATION> Rotating group COO by     163.8265993694127     
 GROUPROTATION> Rotating group NH2 by     126.9025509008510     
 GROUPROTATION> Rotating group AMIDE by     122.1847903379465     
 GROUPROTATION> Rotating group CH2CH31 by     118.9707200909452     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.6421346424357     
 GROUPROTATION> Rotating group O2CH2CH3 by    -165.2329074725518     
Qu       3950 E=      -61.4955398746 steps=  243 RMS= 0.82364E-04 Markov E=    -63.88483995     t=      547.3
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 COO by     11.37505299128766     
 GROUPROTATION> Rotating group NH2 by     170.9440600928876     
 GROUPROTATION> Rotating group CH2CH31 by     174.1120456888651     
 GROUPROTATION> Rotating group CH2CH32 by    -5.169433841979671     
Qu       3951 E=      -63.4218533336 steps=  221 RMS= 0.98188E-04 Markov E=    -61.49553987     t=      547.4
 GROUPROTATION> Rotating group COO by    -169.2372666003455     
Qu       3952 E=      -63.4218531317 steps=  198 RMS= 0.68768E-04 Markov E=    -63.42185333     t=      547.5
 GROUPROTATION> Rotating group COO by     82.18029196867637     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.4139604592361     
Qu       3953 E=      -64.2881928092 steps=  281 RMS= 0.66788E-04 Markov E=    -63.42185313     t=      547.7
 GROUPROTATION> Rotating group COO by     146.0983778363165     
 GROUPROTATION> Rotating group NH2 by    -2.677969732985304     
 GROUPROTATION> Rotating group CH2CH32 by    -5.908592131493633     
 GROUPROTATION> Rotating group 2CH2CH3 by    -37.31033257939840     
 GROUPROTATION> Rotating group O2CH2CH3 by     41.09293501411547     
Qu       3954 E=      -64.2881933839 steps=  240 RMS= 0.70048E-04 Markov E=    -64.28819281     t=      547.8
 GROUPROTATION> Rotating group COO by    -64.70233976523153     
 GROUPROTATION> Rotating group CH2CH31 by    -126.4942999692955     
Qu       3955 E=      -64.2604129958 steps=  229 RMS= 0.23776E-04 Markov E=    -64.28819338     t=      547.9
 GROUPROTATION> Rotating group COO by     157.6114118923988     
 GROUPROTATION> Rotating group NH2 by    -51.66295521516768     
Qu       3956 E=      -65.2133343981 steps=  224 RMS= 0.60009E-04 Markov E=    -64.26041300     t=      548.0
 GROUPROTATION> Rotating group COO by     7.484210532506138     
 GROUPROTATION> Rotating group NH2 by     55.63365650382290     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.50877906399483     
Qu       3957 E=      -65.2133344335 steps=  207 RMS= 0.58525E-04 Markov E=    -65.21333440     t=      548.2
 GROUPROTATION> Rotating group COO by     46.37929984630843     
 GROUPROTATION> Rotating group AMIDE by    -151.6709787782960     
Qu       3958 E=      -62.1784411246 steps=  206 RMS= 0.89806E-04 Markov E=    -65.21333443     t=      548.3
 GROUPROTATION> Rotating group COO by     19.03771178310679     
 GROUPROTATION> Rotating group NH2 by     98.93101994870590     
 GROUPROTATION> Rotating group CH2CH31 by    -156.5901133654744     
 GROUPROTATION> Rotating group CH2CH32 by     5.989307380165187     
 GROUPROTATION> Rotating group O2CH2CH3 by    -37.55607135590787     
Qu       3959 E=      -60.6984761708 steps=  242 RMS= 0.93774E-04 Markov E=    -62.17844112     t=      548.4
 GROUPROTATION> Rotating group NH2 by    -122.5415081841282     
 GROUPROTATION> Rotating group AMIDE by     138.5369959332655     
 GROUPROTATION> Rotating group CH2CH32 by     154.7279287445824     
 GROUPROTATION> Rotating group O2CH2CH3 by   -0.9797912721476632     
Qu       3960 E=      -65.3241899394 steps=  208 RMS= 0.32895E-04 Markov E=    -60.69847617     t=      548.5
 GROUPROTATION> Rotating group NH2 by    -139.4225806037415     
 GROUPROTATION> Rotating group AMIDE by    -29.39777745982886     
 GROUPROTATION> Rotating group CH2CH31 by    -153.7177964998407     
Qu       3961 E=      -61.9783875336 steps=  217 RMS= 0.89610E-04 Markov E=    -65.32418994     t=      548.6
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.7961213001820     
Qu       3962 E=      -65.8664060598 steps=  229 RMS= 0.71049E-04 Markov E=    -65.32418994     t=      548.8
 GROUPROTATION> Rotating group COO by     156.6524361802178     
 GROUPROTATION> Rotating group CH2CH32 by    -93.14881280775359     
Qu       3963 E=      -63.8062705817 steps=  237 RMS= 0.23987E-04 Markov E=    -65.86640606     t=      548.9
 GROUPROTATION> Rotating group COO by     160.7358043006705     
 GROUPROTATION> Rotating group NH2 by     61.42904302675819     
 GROUPROTATION> Rotating group AMIDE by     159.5178432449135     
 GROUPROTATION> Rotating group CH2CH31 by    -114.0425293917504     
 GROUPROTATION> Rotating group CH2CH32 by    -154.9969609980431     
 GROUPROTATION> Rotating group 2CH2CH3 by    -36.96925665628130     
Qu       3964 E=      -63.6088828276 steps=  258 RMS= 0.86076E-04 Markov E=    -65.86640606     t=      549.0
 GROUPROTATION> Rotating group CH2CH32 by    -32.00431101901605     
Qu       3965 E=      -65.8664060613 steps=  216 RMS= 0.61921E-05 Markov E=    -65.86640606     t=      549.2
 GROUPROTATION> Rotating group AMIDE by     144.5693376762261     
 GROUPROTATION> Rotating group CH2CH31 by    -91.43416379413142     
 GROUPROTATION> Rotating group CH2CH32 by    -130.7406403621955     
Qu       3966 E=      -63.5034207360 steps=  306 RMS= 0.67647E-04 Markov E=    -65.86640606     t=      549.3
 GROUPROTATION> Rotating group COO by    -23.27002653240500     
 GROUPROTATION> Rotating group NH2 by     133.9716320320409     
Qu       3967 E=      -65.3581767979 steps=  216 RMS= 0.66263E-04 Markov E=    -65.86640606     t=      549.5
 GROUPROTATION> Rotating group COO by     165.6565892125959     
 GROUPROTATION> Rotating group AMIDE by     105.9315735439308     
 GROUPROTATION> Rotating group CH2CH32 by    -170.2373542164396     
Qu       3968 E=      -62.0960415009 steps=  266 RMS= 0.45147E-04 Markov E=    -65.35817680     t=      549.6
 GROUPROTATION> Rotating group COO by     50.13329359737426     
 GROUPROTATION> Rotating group NH2 by    -57.23397165284359     
 GROUPROTATION> Rotating group AMIDE by    -32.84566968495268     
 GROUPROTATION> Rotating group CH2CH31 by    -40.50495950125193     
 GROUPROTATION> Rotating group CH2CH32 by     29.70874599130103     
Qu       3969 E=      -65.8664060589 steps=  236 RMS= 0.84307E-04 Markov E=    -65.35817680     t=      549.7
 GROUPROTATION> Rotating group COO by     75.42266991535305     
 GROUPROTATION> Rotating group NH2 by    -79.67431753407982     
 GROUPROTATION> Rotating group CH2CH31 by     34.88481523647872     
Qu       3970 E=      -64.7141318028 steps=  242 RMS= 0.15304E-04 Markov E=    -65.86640606     t=      549.9
 GROUPROTATION> Rotating group NH2 by     140.0171962556729     
 GROUPROTATION> Rotating group CH2CH32 by     155.9180899065048     
Qu       3971 E=      -63.7864178481 steps=  217 RMS= 0.42267E-04 Markov E=    -65.86640606     t=      550.0
 GROUPROTATION> Rotating group COO by     105.2614931859939     
 GROUPROTATION> Rotating group NH2 by     38.65905074667633     
Qu       3972 E=      -63.7864179371 steps=  224 RMS= 0.56375E-04 Markov E=    -63.78641785     t=      550.1
 GROUPROTATION> Rotating group COO by     128.3995926941142     
 GROUPROTATION> Rotating group NH2 by    -162.9139357199572     
 GROUPROTATION> Rotating group O2CH2CH3 by    -166.2249897414798     
Qu       3973 E=      -60.1840866125 steps=  235 RMS= 0.31474E-04 Markov E=    -63.78641794     t=      550.3
 GROUPROTATION> Rotating group NH2 by     13.04124000751161     
 GROUPROTATION> Rotating group CH2CH31 by    -4.052880055969766     
Qu       3974 E=      -63.7864177450 steps=  209 RMS= 0.84014E-04 Markov E=    -63.78641794     t=      550.4
 GROUPROTATION> Rotating group NH2 by    -30.10460493853376     
 GROUPROTATION> Rotating group CH2CH31 by    -106.4862256719649     
Qu       3975 E=      -64.0464198937 steps=  214 RMS= 0.90487E-04 Markov E=    -63.78641774     t=      550.5
 GROUPROTATION> Rotating group CH2CH31 by    -60.13536002237347     
Qu       3976 E=      -64.8616888076 steps=  235 RMS= 0.98693E-04 Markov E=    -64.04641989     t=      550.6
 GROUPROTATION> Rotating group COO by     41.27767871343536     
 GROUPROTATION> Rotating group CH2CH31 by     148.4309208107473     
 GROUPROTATION> Rotating group CH2CH32 by    -31.22809626316812     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.04915004266710     
 GROUPROTATION> Rotating group O2CH2CH3 by    -87.36238611459972     
Qu       3977 E=      -65.2726343507 steps=  250 RMS= 0.52810E-04 Markov E=    -64.86168881     t=      550.8
 GROUPROTATION> Rotating group COO by    -119.6110221223979     
 GROUPROTATION> Rotating group NH2 by    -37.85579467385302     
 GROUPROTATION> Rotating group AMIDE by     122.8445783266395     
 GROUPROTATION> Rotating group CH2CH31 by     167.6208573885461     
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.23904917566403     
Qu       3978 E=      -63.6023662926 steps=  265 RMS= 0.37072E-04 Markov E=    -65.27263435     t=      550.9
 GROUPROTATION> Rotating group COO by     13.56676093763073     
 GROUPROTATION> Rotating group AMIDE by     33.07480368240164     
 GROUPROTATION> Rotating group CH2CH31 by     134.6222296250943     
 GROUPROTATION> Rotating group CH2CH32 by     175.5432473233534     
 GROUPROTATION> Rotating group 2CH2CH3 by    -147.8358249658060     
 GROUPROTATION> Rotating group O2CH2CH3 by     80.56288547503854     
Qu       3979 E=      -65.3581769444 steps=  432 RMS= 0.55623E-04 Markov E=    -65.27263435     t=      551.2
 GROUPROTATION> Rotating group COO by     165.7563594714402     
 GROUPROTATION> Rotating group NH2 by    -88.11837103167896     
 GROUPROTATION> Rotating group 2CH2CH3 by    -25.02014831054005     
Qu       3980 E=      -66.0394690489 steps=  286 RMS= 0.64233E-04 Markov E=    -65.35817694     t=      551.3
 GROUPROTATION> Rotating group NH2 by     10.01073521399923     
 GROUPROTATION> Rotating group AMIDE by     121.2355621339168     
 GROUPROTATION> Rotating group CH2CH31 by    -50.06441518606218     
 GROUPROTATION> Rotating group 2CH2CH3 by    -122.3086243475343     
Qu       3981 E=      -64.5501259798 steps=  284 RMS= 0.95347E-04 Markov E=    -66.03946905     t=      551.5
 GROUPROTATION> Rotating group COO by    -23.05496192937083     
 GROUPROTATION> Rotating group NH2 by     6.869436541275684     
 GROUPROTATION> Rotating group AMIDE by     66.10629894338159     
 GROUPROTATION> Rotating group CH2CH31 by     127.2405783061912     
 GROUPROTATION> Rotating group 2CH2CH3 by     108.9060454455606     
Qu       3982 E=      -64.9372019154 steps=  279 RMS= 0.80069E-04 Markov E=    -64.55012598     t=      551.7
 GROUPROTATION> Rotating group CH2CH32 by    -124.3395929203762     
 GROUPROTATION> Rotating group O2CH2CH3 by    -120.9865167436939     
Qu       3983 E=      -64.0952943477 steps=  255 RMS= 0.59719E-04 Markov E=    -64.93720192     t=      551.8
 GROUPROTATION> Rotating group NH2 by     152.1680643707451     
 GROUPROTATION> Rotating group AMIDE by    -113.5282846809988     
 GROUPROTATION> Rotating group CH2CH32 by    -108.0702483095651     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.7394925209899     
 GROUPROTATION> Rotating group O2CH2CH3 by     162.5465230973075     
Qu       3984 E=      -63.6023662920 steps=  336 RMS= 0.66134E-04 Markov E=    -64.09529435     t=      552.0
 GROUPROTATION> Rotating group COO by     149.3838759679705     
 GROUPROTATION> Rotating group AMIDE by     150.6849138549817     
 GROUPROTATION> Rotating group CH2CH31 by     88.35653104002373     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.9051557413434     
 GROUPROTATION> Rotating group O2CH2CH3 by     173.8215188374280     
Qu       3985 E=      -64.7664093576 steps=  406 RMS= 0.87269E-04 Markov E=    -64.09529435     t=      552.2
 GROUPROTATION> Rotating group COO by     58.87072163391932     
 GROUPROTATION> Rotating group NH2 by     69.69228422145734     
 GROUPROTATION> Rotating group 2CH2CH3 by    -120.3198164944009     
 GROUPROTATION> Rotating group O2CH2CH3 by     125.6390412289434     
Qu       3986 E=      -65.2133352749 steps=  280 RMS= 0.84575E-04 Markov E=    -64.76640936     t=      552.4
 GROUPROTATION> Rotating group COO by     67.89850425101535     
 GROUPROTATION> Rotating group NH2 by     60.77235343049132     
Qu       3987 E=      -65.2133350740 steps=  217 RMS= 0.79975E-04 Markov E=    -65.21333527     t=      552.5
 GROUPROTATION> Rotating group CH2CH32 by    -114.6212539355805     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.402493278236766     
 GROUPROTATION> Rotating group O2CH2CH3 by     139.8576009483006     
Qu       3988 E=      -67.5412848592 steps=  235 RMS= 0.62781E-04 Markov E=    -65.21333507     t=      552.7
 GROUPROTATION> Rotating group COO by    -156.2212506013881     
 GROUPROTATION> Rotating group CH2CH31 by     16.96091489666714     
Qu       3989 E=      -67.5412845260 steps=  213 RMS= 0.61759E-04 Markov E=    -67.54128486     t=      552.8
 GROUPROTATION> Rotating group NH2 by    -103.0364746331124     
 GROUPROTATION> Rotating group CH2CH31 by    -43.06012120600068     
Qu       3990 E=      -66.4570579558 steps=  269 RMS= 0.53400E-04 Markov E=    -67.54128453     t=      552.9
 GROUPROTATION> Rotating group COO by    -59.68313907646893     
 GROUPROTATION> Rotating group CH2CH32 by     17.83376216633936     
Qu       3991 E=      -67.5412845543 steps=  223 RMS= 0.42050E-04 Markov E=    -67.54128453     t=      553.1
 GROUPROTATION> Rotating group NH2 by     127.9076135021984     
 GROUPROTATION> Rotating group AMIDE by     173.2523400885937     
 GROUPROTATION> Rotating group CH2CH32 by     136.8161209421030     
 GROUPROTATION> Rotating group O2CH2CH3 by    -92.45809791172283     
Qu       3992 E=      -62.5224414497 steps=  245 RMS= 0.48304E-04 Markov E=    -67.54128455     t=      553.2
 GROUPROTATION> Rotating group COO by     112.1745260976082     
 GROUPROTATION> Rotating group NH2 by    -102.6302502516743     
 GROUPROTATION> Rotating group CH2CH31 by    -77.58117415819420     
Qu       3993 E=      -66.3329557416 steps=  237 RMS= 0.46560E-04 Markov E=    -67.54128455     t=      553.3
 GROUPROTATION> Rotating group COO by     24.22777517736134     
 GROUPROTATION> Rotating group AMIDE by    -10.32827534251634     
 GROUPROTATION> Rotating group O2CH2CH3 by     79.31296800413381     
Qu       3994 E=      -64.6670866422 steps=  234 RMS= 0.68917E-04 Markov E=    -66.33295574     t=      553.4
 GROUPROTATION> Rotating group COO by    -51.61673135085206     
 GROUPROTATION> Rotating group NH2 by    -60.30228997815797     
 GROUPROTATION> Rotating group AMIDE by     83.92004928239578     
Qu       3995 E=      -66.3207391311 steps=  258 RMS= 0.91785E-04 Markov E=    -66.33295574     t=      553.6
 GROUPROTATION> Rotating group COO by    -1.493618748519689     
 GROUPROTATION> Rotating group NH2 by     96.22063083386220     
 GROUPROTATION> Rotating group CH2CH31 by    -166.8478689068444     
Qu       3996 E=      -68.3789792761 steps=  246 RMS= 0.56542E-04 Markov E=    -66.32073913     t=      553.7
 GROUPROTATION> Rotating group COO by     175.4652610055350     
Qu       3997 E=      -68.3789788570 steps=  164 RMS= 0.92547E-04 Markov E=    -68.37897928     t=      553.8
 GROUPROTATION> Rotating group COO by    -28.54806531152368     
 GROUPROTATION> Rotating group NH2 by     146.2094417548692     
 GROUPROTATION> Rotating group CH2CH32 by     65.32534959067583     
Qu       3998 E=      -66.7417248880 steps=  231 RMS= 0.45400E-04 Markov E=    -68.37897886     t=      553.9
 GROUPROTATION> Rotating group CH2CH32 by     70.37265427644193     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.59226739311308     
Qu       3999 E=      -64.5452267866 steps=  267 RMS= 0.72175E-04 Markov E=    -66.74172489     t=      554.1
 GROUPROTATION> Rotating group NH2 by    -94.87916710513299     
Qu       4000 E=      -67.2887568288 steps=  222 RMS= 0.25922E-04 Markov E=    -66.74172489     t=      554.2
Acceptance ratio for previous     50 steps=  0.7400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -16.60073312495942     
 GROUPROTATION> Rotating group NH2 by     80.19360004443141     
 GROUPROTATION> Rotating group CH2CH32 by    -41.64277214080288     
Qu       4001 E=      -66.7417248878 steps=  233 RMS= 0.57733E-04 Markov E=    -67.28875683     t=      554.4
 GROUPROTATION> Rotating group COO by    -6.435497004715393     
 GROUPROTATION> Rotating group CH2CH32 by     40.67435025576163     
 GROUPROTATION> Rotating group 2CH2CH3 by    -169.2571538520372     
Qu       4002 E=      -65.4411444866 steps=  336 RMS= 0.74430E-04 Markov E=    -66.74172489     t=      554.6
 GROUPROTATION> Rotating group COO by     119.2036955074356     
 GROUPROTATION> Rotating group CH2CH32 by     125.5940493408576     
Qu       4003 E=      -64.6721276034 steps=  244 RMS= 0.58835E-04 Markov E=    -66.74172489     t=      554.7
 GROUPROTATION> Rotating group COO by     29.32737586068006     
 GROUPROTATION> Rotating group NH2 by     94.96412907729979     
 GROUPROTATION> Rotating group O2CH2CH3 by    -57.24425623971748     
Qu       4004 E=      -66.0781738835 steps=  268 RMS= 0.66338E-04 Markov E=    -66.74172489     t=      554.9
 GROUPROTATION> Rotating group COO by     153.9136665627956     
 GROUPROTATION> Rotating group NH2 by     89.23641833033096     
 GROUPROTATION> Rotating group AMIDE by     8.030646918390705     
 GROUPROTATION> Rotating group CH2CH31 by    -116.9874584550570     
 GROUPROTATION> Rotating group CH2CH32 by     85.63709243368586     
Qu       4005 E=      -66.7792603990 steps=  239 RMS= 0.38492E-04 Markov E=    -66.07817388     t=      555.0
 GROUPROTATION> Rotating group COO by     139.3307378733627     
 GROUPROTATION> Rotating group NH2 by     88.52850292204923     
 GROUPROTATION> Rotating group AMIDE by    -121.1424511009131     
 GROUPROTATION> Rotating group CH2CH32 by    -4.469545468049549     
 GROUPROTATION> Rotating group 2CH2CH3 by     162.8278195368766     
Qu       4006 E=      -60.1513131750 steps=  290 RMS= 0.51235E-04 Markov E=    -66.77926040     t=      555.2
 GROUPROTATION> Rotating group COO by    -49.41546407410897     
 GROUPROTATION> Rotating group NH2 by     11.18939022488848     
 GROUPROTATION> Rotating group O2CH2CH3 by     135.5522006195488     
Qu       4007 E=      -67.3979669980 steps=  308 RMS= 0.63295E-04 Markov E=    -66.77926040     t=      555.3
 GROUPROTATION> Rotating group COO by     124.8599444737858     
 GROUPROTATION> Rotating group NH2 by    -35.96116650206597     
 GROUPROTATION> Rotating group 2CH2CH3 by    -24.52904934472713     
Qu       4008 E=      -67.3979665079 steps=  222 RMS= 0.58055E-04 Markov E=    -67.39796700     t=      555.5
 GROUPROTATION> Rotating group COO by    -62.48425158491185     
Qu       4009 E=      -67.3979661695 steps=  215 RMS= 0.81728E-04 Markov E=    -67.39796651     t=      555.6
 GROUPROTATION> Rotating group COO by    -168.9199296796149     
 GROUPROTATION> Rotating group O2CH2CH3 by     170.6024341625795     
Qu       4010 E=      -66.2238706906 steps=  232 RMS= 0.53258E-04 Markov E=    -67.39796617     t=      555.7
 GROUPROTATION> Rotating group AMIDE by     41.88406379869410     
 GROUPROTATION> Rotating group 2CH2CH3 by     81.87994819593852     
Qu       4011 E=      -64.6259362000 steps=  256 RMS= 0.91922E-04 Markov E=    -66.22387069     t=      555.9
 GROUPROTATION> Rotating group CH2CH31 by    -161.9060210730373     
 GROUPROTATION> Rotating group 2CH2CH3 by    -7.049972949288173     
Qu       4012 E=      -65.3241905529 steps=  222 RMS= 0.99265E-04 Markov E=    -66.22387069     t=      556.0
 GROUPROTATION> Rotating group COO by    -109.3698463959638     
 GROUPROTATION> Rotating group NH2 by    -4.132511645671002     
 GROUPROTATION> Rotating group 2CH2CH3 by    -58.79940066058671     
Qu       4013 E=      -66.2238698913 steps=  297 RMS= 0.51448E-04 Markov E=    -66.22387069     t=      556.2
 GROUPROTATION> Rotating group COO by    -93.30342445860113     
Qu       4014 E=      -66.2238706817 steps=  223 RMS= 0.63572E-04 Markov E=    -66.22386989     t=      556.3
 GROUPROTATION> Rotating group COO by    -81.67615571502934     
 GROUPROTATION> Rotating group NH2 by    -19.84922959542497     
 GROUPROTATION> Rotating group AMIDE by     105.0296382360089     
 GROUPROTATION> Rotating group CH2CH31 by     68.60298338868991     
 GROUPROTATION> Rotating group CH2CH32 by    -167.9466590041421     
Qu       4015 E=      -61.9316893226 steps=  278 RMS= 0.68756E-04 Markov E=    -66.22387068     t=      556.4
 GROUPROTATION> Rotating group NH2 by     115.7497505094316     
 GROUPROTATION> Rotating group CH2CH31 by     102.4607967864785     
Qu       4016 E=      -62.5635815305 steps=  223 RMS= 0.81351E-04 Markov E=    -66.22387068     t=      556.6
 GROUPROTATION> Rotating group NH2 by     18.89803566313155     
 GROUPROTATION> Rotating group AMIDE by     162.0133476856541     
 GROUPROTATION> Rotating group CH2CH31 by    -114.9396415739491     
Qu       4017 E=      -62.1009027075 steps=  241 RMS= 0.58829E-04 Markov E=    -66.22387068     t=      556.7
 GROUPROTATION> Rotating group COO by    -9.340987431366470     
 GROUPROTATION> Rotating group CH2CH32 by    -123.4169299877873     
Qu       4018 E=      -65.2133352935 steps=  204 RMS= 0.34064E-04 Markov E=    -66.22387068     t=      556.8
 GROUPROTATION> Rotating group COO by     28.51320404027266     
 GROUPROTATION> Rotating group NH2 by    -97.48650906473800     
 GROUPROTATION> Rotating group AMIDE by    -47.06499988749010     
Qu       4019 E=      -64.8018963962 steps=  224 RMS= 0.38031E-04 Markov E=    -66.22387068     t=      556.9
 GROUPROTATION> Rotating group COO by    -17.10135792942238     
 GROUPROTATION> Rotating group CH2CH31 by    -25.87939727347467     
 GROUPROTATION> Rotating group 2CH2CH3 by     12.89222090143379     
 GROUPROTATION> Rotating group O2CH2CH3 by     165.3967850473806     
Qu       4020 E=      -67.3979669968 steps=  264 RMS= 0.99047E-04 Markov E=    -66.22387068     t=      557.1
 GROUPROTATION> Rotating group COO by    -51.54635566503985     
 GROUPROTATION> Rotating group NH2 by    -110.3618644931155     
 GROUPROTATION> Rotating group AMIDE by     120.0308798382379     
 GROUPROTATION> Rotating group CH2CH31 by     41.72305224251699     
 GROUPROTATION> Rotating group CH2CH32 by    -105.0180237094300     
Qu       4021 E=      -63.4042065956 steps=  274 RMS= 0.99864E-04 Markov E=    -67.39796700     t=      557.2
 GROUPROTATION> Rotating group COO by     85.04244802944288     
 GROUPROTATION> Rotating group AMIDE by     36.95861955423143     
 GROUPROTATION> Rotating group CH2CH32 by    -159.3520882377780     
Qu       4022 E=      -66.8360690686 steps=  250 RMS= 0.17757E-04 Markov E=    -67.39796700     t=      557.4
 GROUPROTATION> Rotating group COO by    -93.02531764428944     
 GROUPROTATION> Rotating group NH2 by    -44.19376409573305     
 GROUPROTATION> Rotating group CH2CH32 by     73.73781270163497     
Qu       4023 E=      -67.3979659921 steps=  240 RMS= 0.87390E-04 Markov E=    -66.83606907     t=      557.5
 GROUPROTATION> Rotating group NH2 by    -144.7419497146062     
Qu       4024 E=      -66.2312660075 steps=  200 RMS= 0.86966E-04 Markov E=    -67.39796599     t=      557.6
 GROUPROTATION> Rotating group COO by     51.32270850333345     
 GROUPROTATION> Rotating group NH2 by     115.2966736689287     
 GROUPROTATION> Rotating group CH2CH31 by     157.6389694499061     
 GROUPROTATION> Rotating group CH2CH32 by    -107.8223691835751     
Qu       4025 E=      -65.4411444874 steps=  237 RMS= 0.27266E-04 Markov E=    -67.39796599     t=      557.8
 GROUPROTATION> Rotating group NH2 by    -107.8131557930766     
 GROUPROTATION> Rotating group AMIDE by    -78.75595398103644     
 GROUPROTATION> Rotating group 2CH2CH3 by     154.4081817441416     
Qu       4026 E=      -63.1317885516 steps=  294 RMS= 0.55630E-04 Markov E=    -65.44114449     t=      557.9
 GROUPROTATION> Rotating group COO by     130.8133973206205     
Qu       4027 E=      -65.4411446096 steps=  208 RMS= 0.88757E-04 Markov E=    -65.44114449     t=      558.0
 GROUPROTATION> Rotating group NH2 by     29.87179885779904     
 GROUPROTATION> Rotating group CH2CH31 by     122.4980639985308     
Qu       4028 E=      -63.8456975042 steps=  230 RMS= 0.29688E-04 Markov E=    -65.44114461     t=      558.2
 GROUPROTATION> Rotating group COO by     4.152284229948719     
 GROUPROTATION> Rotating group NH2 by     48.33536403203366     
 GROUPROTATION> Rotating group AMIDE by     146.9690012196503     
 GROUPROTATION> Rotating group O2CH2CH3 by    -123.9130634007342     
Qu       4029 E=      -65.0932319127 steps=  299 RMS= 0.41723E-04 Markov E=    -65.44114461     t=      558.3
 GROUPROTATION> Rotating group NH2 by     50.38033836954142     
 GROUPROTATION> Rotating group AMIDE by    -77.86638729274431     
Qu       4030 E=      -65.0932319122 steps=  253 RMS= 0.54701E-04 Markov E=    -65.09323191     t=      558.5
 GROUPROTATION> Rotating group COO by     7.884337947678013     
 GROUPROTATION> Rotating group NH2 by     66.27366994645338     
Qu       4031 E=      -63.8848404616 steps=  221 RMS= 0.53112E-04 Markov E=    -65.09323191     t=      558.6
 GROUPROTATION> Rotating group COO by    -143.4095255887766     
 GROUPROTATION> Rotating group CH2CH31 by     108.3206496572088     
 GROUPROTATION> Rotating group CH2CH32 by    -45.98482905911690     
 GROUPROTATION> Rotating group 2CH2CH3 by    -171.8827215442786     
Qu       4032 E=      -60.0580194994 steps=  281 RMS= 0.83302E-04 Markov E=    -65.09323191     t=      558.8
 GROUPROTATION> Rotating group COO by    -115.6040031206800     
 GROUPROTATION> Rotating group CH2CH31 by     134.0900310406086     
 GROUPROTATION> Rotating group O2CH2CH3 by     142.4435716309009     
Qu       4033 E=      -61.8973166543 steps=  305 RMS= 0.80062E-04 Markov E=    -65.09323191     t=      558.9
 GROUPROTATION> Rotating group COO by    -160.3565532970136     
 GROUPROTATION> Rotating group O2CH2CH3 by     153.3552440103790     
Qu       4034 E=      -60.8127329473 steps=  226 RMS= 0.70816E-04 Markov E=    -65.09323191     t=      559.1
 GROUPROTATION> Rotating group COO by     67.96274081546731     
 GROUPROTATION> Rotating group NH2 by     122.8353525753930     
 GROUPROTATION> Rotating group CH2CH31 by     27.88179453497301     
 GROUPROTATION> Rotating group O2CH2CH3 by     40.04246821140446     
Qu       4035 E=      -63.8848405100 steps=  226 RMS= 0.43378E-04 Markov E=    -65.09323191     t=      559.2
 GROUPROTATION> Rotating group COO by     14.16380266571595     
 GROUPROTATION> Rotating group NH2 by    -60.66866918421451     
 GROUPROTATION> Rotating group 2CH2CH3 by    -160.1458608220985     
Qu       4036 E=      -60.8813759520 steps=  260 RMS= 0.82913E-04 Markov E=    -65.09323191     t=      559.3
 GROUPROTATION> Rotating group CH2CH32 by     22.15683510782192     
 GROUPROTATION> Rotating group O2CH2CH3 by     31.81000022216197     
Qu       4037 E=      -65.0932318673 steps=  215 RMS= 0.95958E-04 Markov E=    -65.09323191     t=      559.5
 GROUPROTATION> Rotating group NH2 by    -142.3014538407571     
 GROUPROTATION> Rotating group CH2CH32 by    -20.68541640101133     
Qu       4038 E=      -64.9976994299 steps=  205 RMS= 0.65701E-04 Markov E=    -65.09323187     t=      559.6
 GROUPROTATION> Rotating group COO by    -25.56583228937016     
 GROUPROTATION> Rotating group NH2 by     124.9369981361928     
Qu       4039 E=      -65.0932316294 steps=  181 RMS= 0.92600E-04 Markov E=    -64.99769943     t=      559.7
 GROUPROTATION> Rotating group COO by    -14.13712622282930     
 GROUPROTATION> Rotating group NH2 by    -77.28947718670402     
 GROUPROTATION> Rotating group AMIDE by     177.0934593706732     
 GROUPROTATION> Rotating group CH2CH31 by    -96.24675317098462     
 GROUPROTATION> Rotating group CH2CH32 by     11.39980406913685     
Qu       4040 E=      -66.4590481300 steps=  246 RMS= 0.75612E-04 Markov E=    -65.09323163     t=      559.8
 GROUPROTATION> Rotating group NH2 by     64.24288010246227     
 GROUPROTATION> Rotating group AMIDE by     116.6772524690740     
 GROUPROTATION> Rotating group CH2CH31 by     105.4686340975767     
 GROUPROTATION> Rotating group O2CH2CH3 by     31.56615074260631     
Qu       4041 E=      -65.0932319122 steps=  274 RMS= 0.55577E-04 Markov E=    -66.45904813     t=      560.0
 GROUPROTATION> Rotating group COO by    -159.3433749566330     
 GROUPROTATION> Rotating group NH2 by    -20.71605330805284     
Qu       4042 E=      -66.4590477256 steps=  192 RMS= 0.47173E-04 Markov E=    -66.45904813     t=      560.1
 GROUPROTATION> Rotating group COO by    -19.61505636578520     
 GROUPROTATION> Rotating group NH2 by     126.6449196898469     
 GROUPROTATION> Rotating group AMIDE by     135.0823163036628     
 GROUPROTATION> Rotating group CH2CH31 by     120.7496577815870     
Qu       4043 E=      -65.0932315653 steps=  246 RMS= 0.39952E-04 Markov E=    -66.45904773     t=      560.2
 GROUPROTATION> Rotating group COO by     152.1269805785536     
 GROUPROTATION> Rotating group NH2 by    -167.1354894342029     
 GROUPROTATION> Rotating group AMIDE by     5.152735879574095     
 GROUPROTATION> Rotating group 2CH2CH3 by     120.8588509050806     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.37937803425871     
Qu       4044 E=      -63.5883830553 steps=  355 RMS= 0.76105E-04 Markov E=    -66.45904773     t=      560.4
Qu       4045 E=      -66.4590477256 steps=    0 RMS= 0.47173E-04 Markov E=    -66.45904773     t=      560.4
 GROUPROTATION> Rotating group COO by    -11.84095102124262     
 GROUPROTATION> Rotating group NH2 by    -126.8469514644744     
 GROUPROTATION> Rotating group AMIDE by    -28.46994012489083     
 GROUPROTATION> Rotating group O2CH2CH3 by    -140.2914015906469     
Qu       4046 E=      -63.8050055426 steps=  226 RMS= 0.64654E-04 Markov E=    -66.45904773     t=      560.5
 GROUPROTATION> Rotating group AMIDE by    -163.6148271555968     
 GROUPROTATION> Rotating group CH2CH31 by    -179.1857172097225     
 GROUPROTATION> Rotating group CH2CH32 by    -129.9437688987454     
Qu       4047 E=      -65.2139286763 steps=  244 RMS= 0.91553E-04 Markov E=    -66.45904773     t=      560.7
 GROUPROTATION> Rotating group NH2 by     16.63743554120522     
 GROUPROTATION> Rotating group CH2CH32 by    -89.50451142459782     
Qu       4048 E=      -67.5412845275 steps=  213 RMS= 0.38208E-04 Markov E=    -66.45904773     t=      560.8
 GROUPROTATION> Rotating group COO by     50.19384751075790     
 GROUPROTATION> Rotating group AMIDE by    -156.6592141929784     
 GROUPROTATION> Rotating group CH2CH32 by    -63.72596085610306     
Qu       4049 E=      -65.1370373184 steps=  238 RMS= 0.89870E-04 Markov E=    -67.54128453     t=      560.9
 GROUPROTATION> Rotating group NH2 by    -9.976497753969049     
 GROUPROTATION> Rotating group CH2CH32 by    -177.5911417643979     
Qu       4050 E=      -66.7792600423 steps=  234 RMS= 0.90472E-04 Markov E=    -67.54128453     t=      561.1
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     160.7640325587361     
 GROUPROTATION> Rotating group 2CH2CH3 by     80.99917961355197     
Qu       4051 E=      -66.4827170083 steps=  275 RMS= 0.90585E-04 Markov E=    -67.54128453     t=      561.2
 GROUPROTATION> Rotating group COO by    -146.2247714533853     
 GROUPROTATION> Rotating group NH2 by     85.87911479676180     
 GROUPROTATION> Rotating group AMIDE by    -6.040579210581258     
 GROUPROTATION> Rotating group 2CH2CH3 by    -144.1449303703312     
Qu       4052 E=      -64.2293076517 steps=  230 RMS= 0.59769E-04 Markov E=    -67.54128453     t=      561.3
 GROUPROTATION> Rotating group CH2CH31 by    -64.10424228008748     
Qu       4053 E=      -67.5682014686 steps=  230 RMS= 0.23894E-04 Markov E=    -67.54128453     t=      561.5
 GROUPROTATION> Rotating group NH2 by    -148.2038595910423     
Qu       4054 E=      -66.3329552961 steps=  217 RMS= 0.41712E-04 Markov E=    -67.56820147     t=      561.6
 GROUPROTATION> Rotating group CH2CH31 by    -73.59984144934435     
 GROUPROTATION> Rotating group O2CH2CH3 by    -31.97629209296241     
Qu       4055 E=      -66.3329553564 steps=  241 RMS= 0.47906E-04 Markov E=    -66.33295530     t=      561.7
 GROUPROTATION> Rotating group NH2 by    -85.88792695967804     
 GROUPROTATION> Rotating group CH2CH31 by     26.70009985616088     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.638665623550406     
Qu       4056 E=      -67.0188034713 steps=  240 RMS= 0.63795E-04 Markov E=    -66.33295536     t=      561.8
 GROUPROTATION> Rotating group COO by    -44.76666030140162     
 GROUPROTATION> Rotating group CH2CH31 by     90.03698860115793     
 GROUPROTATION> Rotating group CH2CH32 by     162.2756539158120     
Qu       4057 E=      -66.0157138321 steps=  235 RMS= 0.74742E-04 Markov E=    -67.01880347     t=      562.0
 GROUPROTATION> Rotating group NH2 by    -103.9768360962848     
 GROUPROTATION> Rotating group AMIDE by     142.6287392314141     
 GROUPROTATION> Rotating group CH2CH32 by     113.5131244042071     
 GROUPROTATION> Rotating group 2CH2CH3 by     101.4966625321161     
Qu       4058 E=      -64.9372019140 steps=  253 RMS= 0.85708E-04 Markov E=    -66.01571383     t=      562.1
 GROUPROTATION> Rotating group NH2 by     39.30898014498929     
 GROUPROTATION> Rotating group AMIDE by    -163.4346705218044     
 GROUPROTATION> Rotating group CH2CH31 by     58.45431807663257     
 GROUPROTATION> Rotating group 2CH2CH3 by     101.3610986467214     
 GROUPROTATION> Rotating group O2CH2CH3 by    -157.4773493222214     
Qu       4059 E=      -58.9304969017 steps=  246 RMS= 0.83090E-04 Markov E=    -64.93720191     t=      562.3
 GROUPROTATION> Rotating group CH2CH31 by    -2.501112886999346     
 GROUPROTATION> Rotating group 2CH2CH3 by     7.793134614571064     
Qu       4060 E=      -64.9372018243 steps=  201 RMS= 0.72591E-04 Markov E=    -64.93720191     t=      562.4
 GROUPROTATION> Rotating group NH2 by     165.9172592402917     
Qu       4061 E=      -65.0397015705 steps=  214 RMS= 0.55183E-04 Markov E=    -64.93720182     t=      562.5
 GROUPROTATION> Rotating group COO by     110.7340147956054     
 GROUPROTATION> Rotating group NH2 by     24.77805785006196     
 GROUPROTATION> Rotating group CH2CH32 by    -28.80256407160434     
 GROUPROTATION> Rotating group 2CH2CH3 by    -138.7996395501860     
Qu       4062 E=      -63.3626546433 steps=  246 RMS= 0.84915E-04 Markov E=    -65.03970157     t=      562.6
 GROUPROTATION> Rotating group COO by    -121.4744867402504     
 GROUPROTATION> Rotating group NH2 by    -119.6613660275621     
Qu       4063 E=      -64.9372021687 steps=  201 RMS= 0.82318E-04 Markov E=    -65.03970157     t=      562.7
 GROUPROTATION> Rotating group COO by    -39.69604439149930     
 GROUPROTATION> Rotating group NH2 by     70.45370569624983     
 GROUPROTATION> Rotating group AMIDE by    -98.51037780352698     
 GROUPROTATION> Rotating group CH2CH31 by    -120.2076627198705     
 GROUPROTATION> Rotating group O2CH2CH3 by    -19.65752322422986     
Qu       4064 E=      -65.6846340247 steps=  277 RMS= 0.70473E-04 Markov E=    -64.93720217     t=      562.9
 GROUPROTATION> Rotating group COO by    -109.9016199680533     
 GROUPROTATION> Rotating group NH2 by    -107.7069382536690     
 GROUPROTATION> Rotating group CH2CH32 by     73.97874466842372     
Qu       4065 E=      -65.8033263550 steps=  232 RMS= 0.84417E-04 Markov E=    -65.68463402     t=      563.0
 GROUPROTATION> Rotating group CH2CH31 by     75.18399048117546     
Qu       4066 E=      -66.4827165121 steps=  222 RMS= 0.70518E-04 Markov E=    -65.80332635     t=      563.1
 GROUPROTATION> Rotating group COO by    -33.85332305051941     
 GROUPROTATION> Rotating group CH2CH32 by    -46.51947384850951     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.8821817377694     
Qu       4067 E=      -67.5412844339 steps=  249 RMS= 0.84999E-04 Markov E=    -66.48271651     t=      563.3
 GROUPROTATION> Rotating group COO by    -10.97721578287484     
 GROUPROTATION> Rotating group CH2CH32 by     84.76042139973224     
 GROUPROTATION> Rotating group 2CH2CH3 by     46.79411030662440     
Qu       4068 E=      -66.4590476985 steps=  228 RMS= 0.54603E-04 Markov E=    -67.54128443     t=      563.4
Qu       4069 E=      -67.5412844339 steps=    0 RMS= 0.84999E-04 Markov E=    -67.54128443     t=      563.4
 GROUPROTATION> Rotating group COO by     145.5732081557814     
 GROUPROTATION> Rotating group NH2 by    -11.22029242533947     
 GROUPROTATION> Rotating group AMIDE by     160.4491579726587     
 GROUPROTATION> Rotating group CH2CH31 by    -46.31320071569370     
 GROUPROTATION> Rotating group CH2CH32 by    -67.17845431171685     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.50373780671940     
Qu       4070 E=      -63.6994901168 steps=  284 RMS= 0.74038E-04 Markov E=    -67.54128443     t=      563.6
 GROUPROTATION> Rotating group COO by     48.57525975047141     
 GROUPROTATION> Rotating group CH2CH31 by     150.1055633518314     
 GROUPROTATION> Rotating group CH2CH32 by     71.13216039957095     
 GROUPROTATION> Rotating group O2CH2CH3 by    -1.968364198181316     
Qu       4071 E=      -67.2887568267 steps=  241 RMS= 0.98189E-04 Markov E=    -67.54128443     t=      563.7
 GROUPROTATION> Rotating group COO by     29.22882779340993     
 GROUPROTATION> Rotating group CH2CH32 by    -140.1891193943675     
 GROUPROTATION> Rotating group O2CH2CH3 by     169.4834113866727     
Qu       4072 E=      -65.7929311228 steps=  223 RMS= 0.56516E-04 Markov E=    -67.28875683     t=      563.8
 GROUPROTATION> Rotating group COO by    -66.93635721966849     
 GROUPROTATION> Rotating group NH2 by    -173.9834774359032     
 GROUPROTATION> Rotating group 2CH2CH3 by     88.33949781139218     
Qu       4073 E=      -64.7567022740 steps=  268 RMS= 0.55625E-04 Markov E=    -67.28875683     t=      564.0
 GROUPROTATION> Rotating group COO by    -138.5830113056005     
 GROUPROTATION> Rotating group CH2CH31 by     130.2093660353219     
 GROUPROTATION> Rotating group CH2CH32 by    -115.0322783289145     
Qu       4074 E=      -64.6670866413 steps=  229 RMS= 0.91763E-04 Markov E=    -64.75670227     t=      564.1
 GROUPROTATION> Rotating group NH2 by    -11.73364500540162     
 GROUPROTATION> Rotating group CH2CH32 by    -144.9605897286127     
Qu       4075 E=      -64.9982474990 steps=  228 RMS= 0.30629E-04 Markov E=    -64.66708664     t=      564.2
 GROUPROTATION> Rotating group AMIDE by    -14.34256807285159     
Qu       4076 E=      -64.9982474988 steps=  227 RMS= 0.36474E-04 Markov E=    -64.99824750     t=      564.4
 GROUPROTATION> Rotating group COO by    -107.8670443326927     
 GROUPROTATION> Rotating group NH2 by     79.72814559174971     
 GROUPROTATION> Rotating group AMIDE by     160.0873598266532     
 GROUPROTATION> Rotating group CH2CH31 by     73.98403984179598     
Qu       4077 E=      -64.9372019150 steps=  219 RMS= 0.35562E-04 Markov E=    -64.99824750     t=      564.5
 GROUPROTATION> Rotating group COO by     61.42888456884804     
 GROUPROTATION> Rotating group 2CH2CH3 by     12.30551565134402     
 GROUPROTATION> Rotating group O2CH2CH3 by    -12.92725913095011     
Qu       4078 E=      -64.9372018529 steps=  211 RMS= 0.37842E-04 Markov E=    -64.93720192     t=      564.6
 GROUPROTATION> Rotating group CH2CH31 by    -96.79311699315522     
Qu       4079 E=      -63.6994894383 steps=  211 RMS= 0.97612E-04 Markov E=    -64.93720185     t=      564.7
 GROUPROTATION> Rotating group COO by    -14.34426911056524     
 GROUPROTATION> Rotating group NH2 by     61.25749584125456     
 GROUPROTATION> Rotating group AMIDE by     153.8672762332334     
Qu       4080 E=      -67.3979664323 steps=  216 RMS= 0.72949E-04 Markov E=    -64.93720185     t=      564.8
 GROUPROTATION> Rotating group COO by    -96.98520488923165     
 GROUPROTATION> Rotating group NH2 by     86.70185996834989     
 GROUPROTATION> Rotating group AMIDE by     6.304199963029626     
 GROUPROTATION> Rotating group CH2CH31 by     79.42971792283068     
Qu       4081 E=      -63.4950864974 steps=  216 RMS= 0.70157E-04 Markov E=    -67.39796643     t=      565.0
 GROUPROTATION> Rotating group COO by    -134.9595754133253     
 GROUPROTATION> Rotating group NH2 by    -21.98030525789044     
 GROUPROTATION> Rotating group AMIDE by     70.35902364226057     
 GROUPROTATION> Rotating group O2CH2CH3 by    -119.9911814382282     
Qu       4082 E=      -66.7792603983 steps=  279 RMS= 0.69357E-04 Markov E=    -67.39796643     t=      565.1
 GROUPROTATION> Rotating group COO by     12.04685953141782     
 GROUPROTATION> Rotating group NH2 by    -144.2496447055568     
 GROUPROTATION> Rotating group CH2CH32 by    -91.26906283596603     
Qu       4083 E=      -65.6751628232 steps=  213 RMS= 0.90499E-04 Markov E=    -67.39796643     t=      565.2
 GROUPROTATION> Rotating group NH2 by     175.0699891117963     
 GROUPROTATION> Rotating group CH2CH31 by    -93.05756916061357     
 GROUPROTATION> Rotating group 2CH2CH3 by     123.0177029894188     
Qu       4084 E=      -62.4526379878 steps=  224 RMS= 0.44207E-04 Markov E=    -65.67516282     t=      565.4
 GROUPROTATION> Rotating group NH2 by    -52.77339564234483     
 GROUPROTATION> Rotating group AMIDE by     141.3960422053682     
 GROUPROTATION> Rotating group CH2CH31 by     75.76961743623987     
 GROUPROTATION> Rotating group CH2CH32 by    -32.85007738527965     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.74093525479962     
 GROUPROTATION> Rotating group O2CH2CH3 by    -125.3019939125593     
Qu       4085 E=      -64.9480474553 steps=  282 RMS= 0.81890E-04 Markov E=    -65.67516282     t=      565.5
 GROUPROTATION> Rotating group NH2 by    -154.8786143827091     
 GROUPROTATION> Rotating group AMIDE by    -55.92845192883312     
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.89156513725789     
Qu       4086 E=      -66.8360685983 steps=  291 RMS= 0.67658E-04 Markov E=    -65.67516282     t=      565.7
 GROUPROTATION> Rotating group COO by     78.35332929834603     
 GROUPROTATION> Rotating group AMIDE by    -81.83603183452294     
Qu       4087 E=      -64.4612844046 steps=  278 RMS= 0.49504E-04 Markov E=    -66.83606860     t=      565.8
 GROUPROTATION> Rotating group COO by    -104.8647208694214     
 GROUPROTATION> Rotating group NH2 by    -39.02026273807497     
 GROUPROTATION> Rotating group CH2CH31 by    -107.0971330557619     
 GROUPROTATION> Rotating group O2CH2CH3 by     80.88605262669265     
Qu       4088 E=      -63.8062705815 steps=  241 RMS= 0.44458E-04 Markov E=    -66.83606860     t=      566.0
 GROUPROTATION> Rotating group COO by    -42.56545436755090     
 GROUPROTATION> Rotating group NH2 by    -177.6025158107584     
 GROUPROTATION> Rotating group 2CH2CH3 by    -130.8336787414850     
Qu       4089 E=      -66.0157141005 steps=  343 RMS= 0.54219E-04 Markov E=    -63.80627058     t=      566.2
 GROUPROTATION> Rotating group COO by    -52.10858737477750     
 GROUPROTATION> Rotating group NH2 by    -77.66241733849151     
 GROUPROTATION> Rotating group CH2CH31 by    -79.48873725990461     
 GROUPROTATION> Rotating group CH2CH32 by     114.4719804033019     
 GROUPROTATION> Rotating group 2CH2CH3 by     99.10733831159961     
Qu       4090 E=      -66.0394695245 steps=  274 RMS= 0.48718E-04 Markov E=    -66.01571410     t=      566.3
 GROUPROTATION> Rotating group COO by     160.8155155812730     
 GROUPROTATION> Rotating group NH2 by    -178.8258957623714     
 GROUPROTATION> Rotating group AMIDE by     177.4047820986753     
 GROUPROTATION> Rotating group CH2CH31 by    -139.8484769237372     
 GROUPROTATION> Rotating group CH2CH32 by    -84.95697217711727     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.3852969583644     
Qu       4091 E=      -61.0087949058 steps=  219 RMS= 0.77676E-04 Markov E=    -66.03946952     t=      566.4
 GROUPROTATION> Rotating group COO by    -71.78395615902460     
 GROUPROTATION> Rotating group NH2 by    -13.95325482851361     
 GROUPROTATION> Rotating group CH2CH32 by     178.2951897726714     
 GROUPROTATION> Rotating group 2CH2CH3 by    -124.3672158822460     
Qu       4092 E=      -64.8838409446 steps=  247 RMS= 0.57303E-04 Markov E=    -66.03946952     t=      566.6
 GROUPROTATION> Rotating group COO by     116.6942490838874     
 GROUPROTATION> Rotating group NH2 by    -99.48357417290156     
 GROUPROTATION> Rotating group 2CH2CH3 by     82.00562751630949     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.94340283398425     
Qu       4093 E=      -61.9393181639 steps=  356 RMS= 0.58773E-04 Markov E=    -66.03946952     t=      566.8
 GROUPROTATION> Rotating group NH2 by     168.0829870335094     
 GROUPROTATION> Rotating group CH2CH31 by    -84.93282278526094     
 GROUPROTATION> Rotating group O2CH2CH3 by     70.27479906662498     
Qu       4094 E=      -63.3975213359 steps=  272 RMS= 0.73527E-04 Markov E=    -66.03946952     t=      566.9
 GROUPROTATION> Rotating group COO by     148.7661332651362     
 GROUPROTATION> Rotating group NH2 by     94.25374151577367     
 GROUPROTATION> Rotating group CH2CH31 by    -65.64734675456491     
Qu       4095 E=      -63.3975209554 steps=  242 RMS= 0.92198E-04 Markov E=    -66.03946952     t=      567.1
Qu       4096 E=      -66.0394695245 steps=    0 RMS= 0.48718E-04 Markov E=    -66.03946952     t=      567.1
 GROUPROTATION> Rotating group COO by     77.21788902510391     
 GROUPROTATION> Rotating group NH2 by     127.6495444001942     
 GROUPROTATION> Rotating group AMIDE by    -165.5371826334077     
 GROUPROTATION> Rotating group CH2CH31 by    -167.2871549636828     
Qu       4097 E=      -61.6007553881 steps=  230 RMS= 0.54933E-04 Markov E=    -66.03946952     t=      567.2
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.7742541383711     
Qu       4098 E=      -66.9138847631 steps=  229 RMS= 0.51057E-04 Markov E=    -66.03946952     t=      567.3
 GROUPROTATION> Rotating group CH2CH31 by     86.67535486063612     
Qu       4099 E=      -66.7792603977 steps=  258 RMS= 0.83096E-04 Markov E=    -66.91388476     t=      567.5
 GROUPROTATION> Rotating group COO by    -143.0311331886624     
 GROUPROTATION> Rotating group CH2CH31 by    -51.64056575856347     
 GROUPROTATION> Rotating group 2CH2CH3 by     5.481983401816874     
Qu       4100 E=      -66.7792600425 steps=  237 RMS= 0.67599E-04 Markov E=    -66.77926040     t=      567.6
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 COO by     162.3234506594078     
 GROUPROTATION> Rotating group NH2 by    -153.4046502313021     
 GROUPROTATION> Rotating group CH2CH31 by    -101.3442230361199     
Qu       4101 E=      -65.6778335383 steps=  237 RMS= 0.73677E-04 Markov E=    -66.77926004     t=      567.8
 GROUPROTATION> Rotating group COO by    -141.3573987351539     
 GROUPROTATION> Rotating group CH2CH32 by     155.8901380794132     
 GROUPROTATION> Rotating group O2CH2CH3 by    -92.47007725807694     
Qu       4102 E=      -64.0695957948 steps=  376 RMS= 0.92853E-04 Markov E=    -65.67783354     t=      568.0
 GROUPROTATION> Rotating group NH2 by     161.4424520246170     
 GROUPROTATION> Rotating group CH2CH32 by     88.07914113641955     
 GROUPROTATION> Rotating group 2CH2CH3 by     77.26489682136342     
Qu       4103 E=      -67.5682017800 steps=  305 RMS= 0.82988E-04 Markov E=    -65.67783354     t=      568.2
 GROUPROTATION> Rotating group COO by    -156.9973596231738     
 GROUPROTATION> Rotating group NH2 by    -92.99197908091708     
 GROUPROTATION> Rotating group AMIDE by     129.7119859771394     
 GROUPROTATION> Rotating group CH2CH32 by     42.04785753793914     
Qu       4104 E=      -66.3207387384 steps=  278 RMS= 0.91842E-04 Markov E=    -67.56820178     t=      568.3
 GROUPROTATION> Rotating group COO by     12.28163676826048     
 GROUPROTATION> Rotating group NH2 by    -16.67496773273553     
Qu       4105 E=      -67.5682016854 steps=  204 RMS= 0.70333E-04 Markov E=    -67.56820178     t=      568.4
 GROUPROTATION> Rotating group COO by    -88.72003889611914     
 GROUPROTATION> Rotating group AMIDE by     95.52199680247172     
Qu       4106 E=      -67.5682017809 steps=  270 RMS= 0.50350E-04 Markov E=    -67.56820169     t=      568.6
 GROUPROTATION> Rotating group AMIDE by    -172.6813142930483     
 GROUPROTATION> Rotating group CH2CH32 by    -30.27871447921894     
Qu       4107 E=      -65.2139286654 steps=  213 RMS= 0.77379E-04 Markov E=    -67.56820178     t=      568.7
 GROUPROTATION> Rotating group COO by    -104.7672697786872     
 GROUPROTATION> Rotating group NH2 by    -12.99641893071541     
 GROUPROTATION> Rotating group AMIDE by     124.7970451872541     
 GROUPROTATION> Rotating group CH2CH31 by    -29.03328104638799     
 GROUPROTATION> Rotating group CH2CH32 by     122.8913988550131     
 GROUPROTATION> Rotating group 2CH2CH3 by    -70.14417684288735     
Qu       4108 E=      -62.5539035577 steps=  320 RMS= 0.61752E-04 Markov E=    -67.56820178     t=      568.9
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.64470222578083     
Qu       4109 E=      -64.8377580834 steps=  224 RMS= 0.48735E-04 Markov E=    -67.56820178     t=      569.0
 GROUPROTATION> Rotating group COO by     17.34621375649855     
 GROUPROTATION> Rotating group NH2 by     24.46469380255293     
 GROUPROTATION> Rotating group AMIDE by    -53.12547352153265     
 GROUPROTATION> Rotating group CH2CH31 by    -25.56090657354765     
Qu       4110 E=      -67.5682017789 steps=  243 RMS= 0.89430E-04 Markov E=    -67.56820178     t=      569.2
 GROUPROTATION> Rotating group CH2CH32 by     103.1553016734992     
Qu       4111 E=      -64.8838409397 steps=  213 RMS= 0.11547E-04 Markov E=    -67.56820178     t=      569.3
 GROUPROTATION> Rotating group NH2 by     4.600540546242406     
 GROUPROTATION> Rotating group AMIDE by    -15.33860906350579     
 GROUPROTATION> Rotating group CH2CH31 by    -10.91400114930177     
 GROUPROTATION> Rotating group CH2CH32 by     66.87165122557926     
Qu       4112 E=      -64.8838406773 steps=  202 RMS= 0.81602E-04 Markov E=    -67.56820178     t=      569.4
Qu       4113 E=      -64.8838406773 steps=    0 RMS= 0.81602E-04 Markov E=    -64.88384068     t=      569.4
 GROUPROTATION> Rotating group COO by     58.67902205105363     
 GROUPROTATION> Rotating group AMIDE by     53.88776469682006     
 GROUPROTATION> Rotating group 2CH2CH3 by     106.8122050738291     
Qu       4114 E=      -64.2130685007 steps=  275 RMS= 0.54450E-04 Markov E=    -64.88384068     t=      569.5
 GROUPROTATION> Rotating group NH2 by    -124.7123314511920     
 GROUPROTATION> Rotating group CH2CH31 by     45.23284016998646     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.05200632978912     
Qu       4115 E=      -65.3489762911 steps=  275 RMS= 0.36799E-04 Markov E=    -64.21306850     t=      569.7
 GROUPROTATION> Rotating group AMIDE by     107.7032889654508     
 GROUPROTATION> Rotating group CH2CH31 by     11.63297182299482     
 GROUPROTATION> Rotating group O2CH2CH3 by    -32.00962333921547     
Qu       4116 E=      -63.0033166778 steps=  246 RMS= 0.92981E-04 Markov E=    -65.34897629     t=      569.8
 GROUPROTATION> Rotating group NH2 by    -47.33990938963269     
 GROUPROTATION> Rotating group CH2CH32 by     149.8870990849079     
 GROUPROTATION> Rotating group 2CH2CH3 by     112.0932015862162     
 GROUPROTATION> Rotating group O2CH2CH3 by     57.06152384855745     
Qu       4117 E=      -66.2312667613 steps=  282 RMS= 0.85101E-04 Markov E=    -65.34897629     t=      570.0
 GROUPROTATION> Rotating group NH2 by    -96.75048819001898     
Qu       4118 E=      -66.7964190459 steps=  206 RMS= 0.96223E-04 Markov E=    -66.23126676     t=      570.1
 GROUPROTATION> Rotating group NH2 by     95.92184472166899     
Qu       4119 E=      -66.2312667473 steps=  212 RMS= 0.19966E-04 Markov E=    -66.79641905     t=      570.2
 GROUPROTATION> Rotating group COO by    -103.0922050733616     
 GROUPROTATION> Rotating group NH2 by    -25.97204910196670     
 GROUPROTATION> Rotating group AMIDE by     46.89485792665110     
 GROUPROTATION> Rotating group O2CH2CH3 by     64.07678268529720     
Qu       4120 E=      -66.7964189071 steps=  338 RMS= 0.84051E-04 Markov E=    -66.79641905     t=      570.4
 GROUPROTATION> Rotating group COO by    -37.02571069309874     
 GROUPROTATION> Rotating group NH2 by     7.086736458063871     
 GROUPROTATION> Rotating group O2CH2CH3 by    -59.00170894747260     
Qu       4121 E=      -66.7964189081 steps=  273 RMS= 0.36620E-04 Markov E=    -66.79641891     t=      570.6
 GROUPROTATION> Rotating group COO by     125.3361533787235     
 GROUPROTATION> Rotating group AMIDE by    -129.1892163716627     
 GROUPROTATION> Rotating group CH2CH31 by    -166.3882759314158     
 GROUPROTATION> Rotating group CH2CH32 by     92.16069570537771     
 GROUPROTATION> Rotating group 2CH2CH3 by     59.33737419096797     
 GROUPROTATION> Rotating group O2CH2CH3 by    -46.03140725945188     
Qu       4122 E=      -62.6403173884 steps=  352 RMS= 0.68506E-04 Markov E=    -66.79641891     t=      570.8
 GROUPROTATION> Rotating group COO by    -92.66930004293384     
 GROUPROTATION> Rotating group NH2 by     58.15605186688052     
 GROUPROTATION> Rotating group O2CH2CH3 by     51.30394170454275     
Qu       4123 E=      -66.7964192761 steps=  305 RMS= 0.98640E-04 Markov E=    -66.79641891     t=      571.0
 GROUPROTATION> Rotating group COO by     93.40413396127396     
 GROUPROTATION> Rotating group NH2 by    -121.0799968594131     
 GROUPROTATION> Rotating group AMIDE by    -9.757454628145341     
 GROUPROTATION> Rotating group CH2CH31 by     21.57839135625796     
Qu       4124 E=      -67.3979665073 steps=  233 RMS= 0.50466E-04 Markov E=    -66.79641928     t=      571.1
 GROUPROTATION> Rotating group NH2 by    -113.9579717519923     
 GROUPROTATION> Rotating group 2CH2CH3 by    -32.79151236214554     
Qu       4125 E=      -66.2312661639 steps=  226 RMS= 0.71113E-04 Markov E=    -67.39796651     t=      571.2
 GROUPROTATION> Rotating group COO by    -71.13024747303207     
 GROUPROTATION> Rotating group CH2CH31 by     52.04086705703720     
Qu       4126 E=      -67.3979665085 steps=  247 RMS= 0.54838E-04 Markov E=    -67.39796651     t=      571.4
 GROUPROTATION> Rotating group COO by     115.5804690976769     
 GROUPROTATION> Rotating group NH2 by    -46.92006213034553     
 GROUPROTATION> Rotating group CH2CH32 by    -142.7330793830915     
Qu       4127 E=      -66.8360690680 steps=  224 RMS= 0.60238E-04 Markov E=    -67.39796651     t=      571.5
 GROUPROTATION> Rotating group COO by     53.56499535924094     
 GROUPROTATION> Rotating group NH2 by    -159.1946275222413     
 GROUPROTATION> Rotating group CH2CH31 by     67.09461619263945     
 GROUPROTATION> Rotating group 2CH2CH3 by     63.07227813222894     
 GROUPROTATION> Rotating group O2CH2CH3 by    -118.7269062534334     
Qu       4128 E=      -65.6751635593 steps=  308 RMS= 0.77183E-04 Markov E=    -66.83606907     t=      571.7
 GROUPROTATION> Rotating group COO by     121.1236745146582     
 GROUPROTATION> Rotating group NH2 by    -78.29113447556195     
 GROUPROTATION> Rotating group AMIDE by     172.2115626206877     
Qu       4129 E=      -63.4042057546 steps=  230 RMS= 0.56042E-04 Markov E=    -66.83606907     t=      571.8
 GROUPROTATION> Rotating group COO by     49.92817016402578     
 GROUPROTATION> Rotating group NH2 by    -4.355998909496872     
 GROUPROTATION> Rotating group CH2CH31 by     32.95105819337452     
 GROUPROTATION> Rotating group CH2CH32 by    -122.6320902932538     
Qu       4130 E=      -63.3829525759 steps=  219 RMS= 0.97547E-04 Markov E=    -63.40420575     t=      571.9
 GROUPROTATION> Rotating group COO by     48.10249073658311     
 GROUPROTATION> Rotating group NH2 by     137.0953106100661     
 GROUPROTATION> Rotating group CH2CH31 by    -147.6986412512701     
 GROUPROTATION> Rotating group CH2CH32 by     11.56736097972307     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.83645872900894     
 GROUPROTATION> Rotating group O2CH2CH3 by    -109.7955554535432     
Qu       4131 E=      -65.2139286798 steps=  276 RMS= 0.50877E-04 Markov E=    -63.38295258     t=      572.1
 GROUPROTATION> Rotating group COO by    -15.30006158663454     
 GROUPROTATION> Rotating group NH2 by     72.62399219398613     
 GROUPROTATION> Rotating group CH2CH31 by    -157.9656533809153     
Qu       4132 E=      -66.1531487410 steps=  221 RMS= 0.40384E-04 Markov E=    -65.21392868     t=      572.2
 GROUPROTATION> Rotating group COO by     169.9450378702060     
 GROUPROTATION> Rotating group NH2 by    -164.3358182594204     
 GROUPROTATION> Rotating group CH2CH32 by     135.9030606215556     
 GROUPROTATION> Rotating group O2CH2CH3 by     103.4272602634175     
Qu       4133 E=      -63.5034212819 steps=  274 RMS= 0.91359E-04 Markov E=    -66.15314874     t=      572.3
 GROUPROTATION> Rotating group COO by     112.0350546463253     
 GROUPROTATION> Rotating group NH2 by     29.15285313275389     
 GROUPROTATION> Rotating group AMIDE by    -63.92485509051271     
 GROUPROTATION> Rotating group CH2CH32 by     152.5711380314676     
Qu       4134 E=      -65.0932319128 steps=  251 RMS= 0.31252E-04 Markov E=    -66.15314874     t=      572.5
 GROUPROTATION> Rotating group COO by    -170.3219098581341     
 GROUPROTATION> Rotating group NH2 by    -156.9400076566806     
Qu       4135 E=      -64.9976991540 steps=  210 RMS= 0.15724E-04 Markov E=    -65.09323191     t=      572.6
 GROUPROTATION> Rotating group COO by    -155.7842746729226     
 GROUPROTATION> Rotating group NH2 by     117.9653275934079     
 GROUPROTATION> Rotating group 2CH2CH3 by     168.6691328847763     
 GROUPROTATION> Rotating group O2CH2CH3 by     110.8623865385684     
Qu       4136 E=      -60.9884171588 steps=  276 RMS= 0.69445E-04 Markov E=    -64.99769915     t=      572.8
 GROUPROTATION> Rotating group COO by    -101.7714269902483     
 GROUPROTATION> Rotating group NH2 by    -42.94219158492379     
 GROUPROTATION> Rotating group AMIDE by    -120.6445611127840     
 GROUPROTATION> Rotating group CH2CH32 by     52.92562373454573     
 GROUPROTATION> Rotating group O2CH2CH3 by     76.03922695035905     
Qu       4137 E=      -67.2887571731 steps=  359 RMS= 0.68173E-04 Markov E=    -64.99769915     t=      573.0
 GROUPROTATION> Rotating group COO by    -8.561618081756226     
 GROUPROTATION> Rotating group NH2 by     68.56374484845728     
 GROUPROTATION> Rotating group CH2CH31 by    -153.3013015443395     
Qu       4138 E=      -66.0157141005 steps=  273 RMS= 0.46055E-04 Markov E=    -67.28875717     t=      573.1
 GROUPROTATION> Rotating group COO by    -107.0294021693862     
 GROUPROTATION> Rotating group NH2 by    -15.50499787695951     
 GROUPROTATION> Rotating group AMIDE by    -88.23076345695333     
 GROUPROTATION> Rotating group CH2CH31 by     22.10925442340462     
 GROUPROTATION> Rotating group CH2CH32 by    -40.17172270622272     
 GROUPROTATION> Rotating group O2CH2CH3 by    -96.93686046851903     
Qu       4139 E=      -64.2604123960 steps=  259 RMS= 0.61222E-04 Markov E=    -66.01571410     t=      573.3
 GROUPROTATION> Rotating group COO by    -85.96709975906521     
 GROUPROTATION> Rotating group NH2 by     77.25729528744159     
 GROUPROTATION> Rotating group CH2CH31 by     5.772891157810509     
 GROUPROTATION> Rotating group O2CH2CH3 by     151.0544879418412     
Qu       4140 E=      -65.1726136674 steps=  254 RMS= 0.63339E-04 Markov E=    -66.01571410     t=      573.4
 GROUPROTATION> Rotating group CH2CH31 by    -135.1573305563230     
 GROUPROTATION> Rotating group 2CH2CH3 by     38.87758711405522     
Qu       4141 E=      -63.2121279368 steps=  334 RMS= 0.89358E-04 Markov E=    -65.17261367     t=      573.6
 GROUPROTATION> Rotating group COO by     94.81234008826429     
Qu       4142 E=      -65.1726134905 steps=  248 RMS= 0.41525E-04 Markov E=    -65.17261367     t=      573.8
 GROUPROTATION> Rotating group COO by     17.59164314420782     
 GROUPROTATION> Rotating group NH2 by     5.151859109879089     
 GROUPROTATION> Rotating group AMIDE by    -100.5071357464692     
 GROUPROTATION> Rotating group O2CH2CH3 by    -68.32102236371379     
Qu       4143 E=      -63.4042059483 steps=  266 RMS= 0.65844E-04 Markov E=    -65.17261349     t=      573.9
 GROUPROTATION> Rotating group COO by    -151.9072819137150     
 GROUPROTATION> Rotating group NH2 by    -43.19722770822853     
 GROUPROTATION> Rotating group CH2CH31 by    -5.404761316521736     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.74837818448665     
Qu       4144 E=      -65.6751635601 steps=  257 RMS= 0.82804E-04 Markov E=    -65.17261349     t=      574.1
 GROUPROTATION> Rotating group COO by     117.4197546871452     
 GROUPROTATION> Rotating group AMIDE by    -158.8378570386982     
 GROUPROTATION> Rotating group CH2CH31 by     115.6849854507303     
 GROUPROTATION> Rotating group CH2CH32 by     91.99937023111455     
Qu       4145 E=      -60.4342370324 steps=  232 RMS= 0.66202E-04 Markov E=    -65.67516356     t=      574.2
 GROUPROTATION> Rotating group COO by     48.35889977616299     
 GROUPROTATION> Rotating group NH2 by     36.96853599990324     
 GROUPROTATION> Rotating group CH2CH32 by     146.6837795413847     
 GROUPROTATION> Rotating group 2CH2CH3 by    -25.18672117165866     
Qu       4146 E=      -66.2312667626 steps=  230 RMS= 0.24368E-04 Markov E=    -65.67516356     t=      574.3
 GROUPROTATION> Rotating group CH2CH32 by     127.0439962113435     
 GROUPROTATION> Rotating group O2CH2CH3 by    -17.24475292070844     
Qu       4147 E=      -65.2742615987 steps=  210 RMS= 0.66007E-04 Markov E=    -66.23126676     t=      574.4
 GROUPROTATION> Rotating group COO by    -107.1887438200379     
 GROUPROTATION> Rotating group AMIDE by     77.28256602389932     
 GROUPROTATION> Rotating group CH2CH31 by     4.414736603590423     
Qu       4148 E=      -65.2742609588 steps=  264 RMS= 0.38594E-04 Markov E=    -65.27426160     t=      574.6
 GROUPROTATION> Rotating group 2CH2CH3 by    -124.8026095151735     
Qu       4149 E=      -66.4570579556 steps=  262 RMS= 0.70396E-04 Markov E=    -65.27426096     t=      574.7
 GROUPROTATION> Rotating group COO by     137.4379635184656     
 GROUPROTATION> Rotating group NH2 by    -40.57398443964284     
 GROUPROTATION> Rotating group 2CH2CH3 by     17.19350236225452     
Qu       4150 E=      -66.4570582759 steps=  214 RMS= 0.69037E-04 Markov E=    -66.45705796     t=      574.8
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    -31.97389362087852     
 GROUPROTATION> Rotating group NH2 by     48.55601032916356     
 GROUPROTATION> Rotating group CH2CH31 by    -160.4540550317704     
 GROUPROTATION> Rotating group 2CH2CH3 by    -168.0082408716937     
Qu       4151 E=      -62.0213111451 steps=  276 RMS= 0.83811E-04 Markov E=    -66.45705828     t=      575.0
 GROUPROTATION> Rotating group COO by     114.1560254413394     
 GROUPROTATION> Rotating group NH2 by    -166.8022556656720     
 GROUPROTATION> Rotating group CH2CH31 by     114.0096171221636     
Qu       4152 E=      -67.7948991708 steps=  233 RMS= 0.68288E-04 Markov E=    -66.45705828     t=      575.1
 GROUPROTATION> Rotating group NH2 by    -121.2047716898434     
Qu       4153 E=      -68.3789788954 steps=  218 RMS= 0.47968E-04 Markov E=    -67.79489917     t=      575.2
 GROUPROTATION> Rotating group NH2 by     75.08225156226113     
Qu       4154 E=      -67.7948991610 steps=  218 RMS= 0.90658E-04 Markov E=    -68.37897890     t=      575.4
 GROUPROTATION> Rotating group NH2 by    -122.3208693174779     
 GROUPROTATION> Rotating group AMIDE by     45.63489516208649     
 GROUPROTATION> Rotating group CH2CH32 by     111.6674218742562     
 GROUPROTATION> Rotating group 2CH2CH3 by    -84.55289523540097     
Qu       4155 E=      -67.2887568274 steps=  294 RMS= 0.66262E-04 Markov E=    -67.79489916     t=      575.5
 GROUPROTATION> Rotating group NH2 by     149.8803357312898     
 GROUPROTATION> Rotating group AMIDE by    -108.9482895373506     
 GROUPROTATION> Rotating group CH2CH31 by    -21.80080181931188     
Qu       4156 E=      -64.9480472648 steps=  234 RMS= 0.92298E-04 Markov E=    -67.79489916     t=      575.7
 GROUPROTATION> Rotating group COO by    -61.86679256538518     
 GROUPROTATION> Rotating group AMIDE by    -93.68655649631911     
 GROUPROTATION> Rotating group CH2CH31 by    -77.51216631601828     
 GROUPROTATION> Rotating group CH2CH32 by     99.71136916780472     
Qu       4157 E=      -65.3489758489 steps=  282 RMS= 0.17535E-04 Markov E=    -64.94804726     t=      575.8
 GROUPROTATION> Rotating group COO by    -43.65991532211068     
 GROUPROTATION> Rotating group AMIDE by     6.930937717338095     
 GROUPROTATION> Rotating group 2CH2CH3 by     98.89686473062248     
 GROUPROTATION> Rotating group O2CH2CH3 by    -155.8890038963151     
Qu       4158 E=      -62.7894094146 steps=  281 RMS= 0.62560E-04 Markov E=    -65.34897585     t=      576.0
 GROUPROTATION> Rotating group COO by    -75.41115268599260     
 GROUPROTATION> Rotating group NH2 by    -119.8969126816480     
 GROUPROTATION> Rotating group 2CH2CH3 by     120.5770403989752     
 GROUPROTATION> Rotating group O2CH2CH3 by    -117.4759947916470     
Qu       4159 E=      -64.2725708929 steps=  365 RMS= 0.80586E-04 Markov E=    -62.78940941     t=      576.2
 GROUPROTATION> Rotating group COO by     131.2830778378253     
 GROUPROTATION> Rotating group AMIDE by     130.4776623071331     
 GROUPROTATION> Rotating group CH2CH32 by    -89.64408075965851     
 GROUPROTATION> Rotating group 2CH2CH3 by    -72.86243337752663     
 GROUPROTATION> Rotating group O2CH2CH3 by     58.08344235048386     
Qu       4160 E=      -61.7745332215 steps=  304 RMS= 0.64932E-04 Markov E=    -64.27257089     t=      576.4
 GROUPROTATION> Rotating group COO by    -178.6463022724679     
 GROUPROTATION> Rotating group NH2 by     57.72869973131054     
 GROUPROTATION> Rotating group AMIDE by     32.44594272014499     
 GROUPROTATION> Rotating group 2CH2CH3 by     92.74192621352613     
Qu       4161 E=      -64.5367872347 steps=  267 RMS= 0.90060E-04 Markov E=    -64.27257089     t=      576.5
 GROUPROTATION> Rotating group COO by     81.79837123750288     
 GROUPROTATION> Rotating group NH2 by    -22.38861583010320     
 GROUPROTATION> Rotating group CH2CH31 by    -20.46398923828969     
 GROUPROTATION> Rotating group O2CH2CH3 by     8.349490031860469     
Qu       4162 E=      -64.6215805029 steps=  227 RMS= 0.83251E-04 Markov E=    -64.53678723     t=      576.6
 GROUPROTATION> Rotating group COO by     56.73988765305258     
 GROUPROTATION> Rotating group NH2 by    -30.54294663257397     
 GROUPROTATION> Rotating group CH2CH32 by     15.80572949202273     
 GROUPROTATION> Rotating group 2CH2CH3 by    -24.80599522799729     
Qu       4163 E=      -64.6215807635 steps=  240 RMS= 0.75839E-04 Markov E=    -64.62158050     t=      576.8
 GROUPROTATION> Rotating group COO by    -145.6982358116174     
 GROUPROTATION> Rotating group NH2 by     88.17111787321464     
 GROUPROTATION> Rotating group CH2CH31 by    -146.0578790987416     
 GROUPROTATION> Rotating group CH2CH32 by    -50.38780928101326     
Qu       4164 E=      -66.0781738844 steps=  254 RMS= 0.47424E-04 Markov E=    -64.62158076     t=      576.9
 GROUPROTATION> Rotating group COO by    -91.24940166148642     
 GROUPROTATION> Rotating group CH2CH32 by     14.95008092980392     
 GROUPROTATION> Rotating group 2CH2CH3 by    -5.047289041558338     
Qu       4165 E=      -66.0781743268 steps=  228 RMS= 0.36732E-04 Markov E=    -66.07817388     t=      577.0
 GROUPROTATION> Rotating group NH2 by    -178.7410062809828     
 GROUPROTATION> Rotating group AMIDE by    -175.4987017634409     
Qu       4166 E=      -65.0932317355 steps=  217 RMS= 0.63429E-04 Markov E=    -66.07817433     t=      577.2
 GROUPROTATION> Rotating group COO by    -76.20362064278528     
 GROUPROTATION> Rotating group NH2 by   -0.1634940155672826     
 GROUPROTATION> Rotating group CH2CH32 by     13.64541805543949     
Qu       4167 E=      -66.0781743497 steps=  234 RMS= 0.24403E-04 Markov E=    -66.07817433     t=      577.3
 GROUPROTATION> Rotating group COO by    -147.9657475335605     
 GROUPROTATION> Rotating group CH2CH32 by     34.07798746768864     
 GROUPROTATION> Rotating group 2CH2CH3 by    -141.9100475866399     
Qu       4168 E=      -61.9856928003 steps=  290 RMS= 0.71385E-04 Markov E=    -66.07817435     t=      577.5
 GROUPROTATION> Rotating group NH2 by    -101.7042650535745     
 GROUPROTATION> Rotating group AMIDE by    -121.5337968006081     
 GROUPROTATION> Rotating group CH2CH32 by    -136.0547996299690     
 GROUPROTATION> Rotating group 2CH2CH3 by    -13.62394077561841     
Qu       4169 E=      -66.1531490597 steps=  245 RMS= 0.40816E-04 Markov E=    -66.07817435     t=      577.6
 GROUPROTATION> Rotating group NH2 by     12.03853113210267     
 GROUPROTATION> Rotating group CH2CH32 by    -175.0154400554164     
 GROUPROTATION> Rotating group O2CH2CH3 by     8.300219135253361     
Qu       4170 E=      -63.0002980378 steps=  299 RMS= 0.88196E-04 Markov E=    -66.15314906     t=      577.8
 GROUPROTATION> Rotating group COO by     106.4293111712474     
 GROUPROTATION> Rotating group NH2 by     134.9957765842521     
Qu       4171 E=      -64.9480474571 steps=  232 RMS= 0.28291E-04 Markov E=    -66.15314906     t=      577.9
 GROUPROTATION> Rotating group COO by    -139.0695248788395     
 GROUPROTATION> Rotating group NH2 by     2.679249840609046     
Qu       4172 E=      -66.1531486477 steps=  178 RMS= 0.71375E-04 Markov E=    -66.15314906     t=      578.0
 GROUPROTATION> Rotating group NH2 by    -164.4093424488730     
 GROUPROTATION> Rotating group AMIDE by    -98.50717710564105     
 GROUPROTATION> Rotating group CH2CH31 by   -0.5403964515741499     
 GROUPROTATION> Rotating group CH2CH32 by     177.0624625767243     
Qu       4173 E=      -64.9409657874 steps=  271 RMS= 0.91255E-04 Markov E=    -66.15314865     t=      578.2
 GROUPROTATION> Rotating group COO by     172.2718118461347     
 GROUPROTATION> Rotating group NH2 by     68.89711967047006     
 GROUPROTATION> Rotating group AMIDE by    -17.41341052214477     
 GROUPROTATION> Rotating group CH2CH32 by     179.5145239117345     
Qu       4174 E=      -61.7881312741 steps=  286 RMS= 0.88332E-04 Markov E=    -66.15314865     t=      578.3
 GROUPROTATION> Rotating group COO by    -99.14208599722241     
 GROUPROTATION> Rotating group NH2 by     107.5178245133431     
 GROUPROTATION> Rotating group AMIDE by    -113.9729911838899     
Qu       4175 E=      -67.1538361567 steps=  281 RMS= 0.81752E-04 Markov E=    -66.15314865     t=      578.5
 GROUPROTATION> Rotating group AMIDE by    -35.45188315892594     
 GROUPROTATION> Rotating group O2CH2CH3 by    -50.64750416316296     
Qu       4176 E=      -67.1538361904 steps=  289 RMS= 0.96394E-04 Markov E=    -67.15383616     t=      578.7
 GROUPROTATION> Rotating group NH2 by     29.65855923470723     
 GROUPROTATION> Rotating group AMIDE by    -129.6729841178571     
 GROUPROTATION> Rotating group CH2CH32 by     109.6314267667379     
 GROUPROTATION> Rotating group 2CH2CH3 by    -45.64616338104637     
Qu       4177 E=      -63.8848405130 steps=  262 RMS= 0.65068E-04 Markov E=    -67.15383619     t=      578.8
 GROUPROTATION> Rotating group COO by     165.7323497167082     
Qu       4178 E=      -67.1538356362 steps=  184 RMS= 0.93101E-04 Markov E=    -67.15383619     t=      578.9
 GROUPROTATION> Rotating group COO by     42.98147892789738     
 GROUPROTATION> Rotating group NH2 by     66.49635641634534     
 GROUPROTATION> Rotating group CH2CH31 by    -158.6323736087606     
Qu       4179 E=      -67.5412845516 steps=  249 RMS= 0.97228E-04 Markov E=    -67.15383564     t=      579.0
 GROUPROTATION> Rotating group COO by    -108.1627255582214     
 GROUPROTATION> Rotating group CH2CH32 by    -45.03971044343897     
Qu       4180 E=      -67.5412848705 steps=  234 RMS= 0.25279E-04 Markov E=    -67.54128455     t=      579.2
 GROUPROTATION> Rotating group COO by     67.68919550200071     
 GROUPROTATION> Rotating group NH2 by    -127.5287560841306     
 GROUPROTATION> Rotating group 2CH2CH3 by    -53.81501219599289     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.4718062735572     
Qu       4181 E=      -63.1968287300 steps=  297 RMS= 0.64144E-04 Markov E=    -67.54128487     t=      579.3
 GROUPROTATION> Rotating group COO by    -136.9845942401544     
 GROUPROTATION> Rotating group AMIDE by     91.98565051358933     
 GROUPROTATION> Rotating group CH2CH32 by    -85.57993326543297     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.78826101715696     
 GROUPROTATION> Rotating group O2CH2CH3 by     38.86022152690224     
Qu       4182 E=      -67.3979665086 steps=  267 RMS= 0.32152E-04 Markov E=    -67.54128487     t=      579.5
 GROUPROTATION> Rotating group COO by     179.2770038190001     
 GROUPROTATION> Rotating group O2CH2CH3 by    -174.4904948865453     
Qu       4183 E=      -64.6259363739 steps=  213 RMS= 0.62695E-04 Markov E=    -67.39796651     t=      579.6
 GROUPROTATION> Rotating group COO by     28.81089074497239     
 GROUPROTATION> Rotating group NH2 by     133.8588808280078     
 GROUPROTATION> Rotating group CH2CH32 by    -122.9194827772793     
Qu       4184 E=      -63.5260950536 steps=  230 RMS= 0.46119E-04 Markov E=    -64.62593637     t=      579.7
 GROUPROTATION> Rotating group COO by     103.4580846941599     
 GROUPROTATION> Rotating group AMIDE by     122.0925913132913     
 GROUPROTATION> Rotating group CH2CH31 by    -152.2822231316823     
Qu       4185 E=      -60.4412609333 steps=  278 RMS= 0.36548E-04 Markov E=    -64.62593637     t=      579.9
 GROUPROTATION> Rotating group AMIDE by    -3.696582537378908     
 GROUPROTATION> Rotating group CH2CH31 by     109.1627322133917     
 GROUPROTATION> Rotating group CH2CH32 by    -13.84639179319896     
Qu       4186 E=      -61.6738613475 steps=  210 RMS= 0.78446E-04 Markov E=    -64.62593637     t=      580.0
 GROUPROTATION> Rotating group COO by     40.41167527145571     
 GROUPROTATION> Rotating group NH2 by     129.2627654507361     
 GROUPROTATION> Rotating group CH2CH32 by    -45.00617363348843     
 GROUPROTATION> Rotating group O2CH2CH3 by     164.5862093794179     
Qu       4187 E=      -66.7964192756 steps=  233 RMS= 0.78057E-04 Markov E=    -64.62593637     t=      580.1
 GROUPROTATION> Rotating group CH2CH32 by    -62.98085011332889     
Qu       4188 E=      -66.2258630990 steps=  249 RMS= 0.75101E-04 Markov E=    -66.79641928     t=      580.3
 GROUPROTATION> Rotating group COO by    -29.07937957203456     
 GROUPROTATION> Rotating group NH2 by    -160.3569797404728     
 GROUPROTATION> Rotating group AMIDE by    -178.7874941389591     
Qu       4189 E=      -64.4612849478 steps=  210 RMS= 0.71619E-04 Markov E=    -66.22586310     t=      580.4
 GROUPROTATION> Rotating group COO by    -33.80349045109329     
 GROUPROTATION> Rotating group NH2 by     120.7530773824245     
 GROUPROTATION> Rotating group AMIDE by     160.9107776354042     
 GROUPROTATION> Rotating group 2CH2CH3 by    -176.6567461553011     
Qu       4190 E=      -61.3820948356 steps=  339 RMS= 0.78608E-04 Markov E=    -66.22586310     t=      580.6
 GROUPROTATION> Rotating group NH2 by    -84.54659223628681     
 GROUPROTATION> Rotating group CH2CH32 by    -107.0554753599806     
Qu       4191 E=      -66.4827169535 steps=  213 RMS= 0.57056E-04 Markov E=    -66.22586310     t=      580.7
 GROUPROTATION> Rotating group COO by    -94.23460683693797     
 GROUPROTATION> Rotating group NH2 by     52.75164520691111     
 GROUPROTATION> Rotating group AMIDE by    -27.95833966631714     
 GROUPROTATION> Rotating group 2CH2CH3 by     143.6612495170476     
Qu       4192 E=      -64.9426963602 steps=  256 RMS= 0.98582E-04 Markov E=    -66.48271695     t=      580.9
 GROUPROTATION> Rotating group COO by     51.56207375276080     
 GROUPROTATION> Rotating group AMIDE by     10.67336697587447     
 GROUPROTATION> Rotating group CH2CH31 by     45.32166512546549     
Qu       4193 E=      -66.4827169974 steps=  222 RMS= 0.64314E-04 Markov E=    -66.48271695     t=      581.0
 GROUPROTATION> Rotating group NH2 by     167.1509235173857     
 GROUPROTATION> Rotating group CH2CH31 by    -72.44696344620597     
 GROUPROTATION> Rotating group CH2CH32 by    -75.92150226300447     
 GROUPROTATION> Rotating group 2CH2CH3 by    -126.8926494858035     
Qu       4194 E=      -66.3909809087 steps=  276 RMS= 0.85394E-04 Markov E=    -66.48271700     t=      581.1
 GROUPROTATION> Rotating group NH2 by     19.59513463313623     
 GROUPROTATION> Rotating group AMIDE by     177.2276492000125     
Qu       4195 E=      -64.6455802800 steps=  217 RMS= 0.33279E-04 Markov E=    -66.39098091     t=      581.3
 GROUPROTATION> Rotating group NH2 by     153.1038961361789     
 GROUPROTATION> Rotating group AMIDE by     23.36871143464576     
Qu       4196 E=      -65.6952069963 steps=  204 RMS= 0.40059E-04 Markov E=    -66.39098091     t=      581.4
 GROUPROTATION> Rotating group COO by    -77.16655480292657     
 GROUPROTATION> Rotating group NH2 by     22.69160057278252     
 GROUPROTATION> Rotating group CH2CH32 by    -57.10487744119522     
 GROUPROTATION> Rotating group 2CH2CH3 by     34.99157999891023     
Qu       4197 E=      -66.3909809100 steps=  277 RMS= 0.65243E-04 Markov E=    -66.39098091     t=      581.5
 GROUPROTATION> Rotating group COO by    -80.50430333140572     
 GROUPROTATION> Rotating group NH2 by    -50.90621391400346     
 GROUPROTATION> Rotating group CH2CH31 by     58.11459593674066     
 GROUPROTATION> Rotating group CH2CH32 by    -138.9868425795806     
 GROUPROTATION> Rotating group 2CH2CH3 by     143.0974207732293     
 GROUPROTATION> Rotating group O2CH2CH3 by     170.8516465140889     
Qu       4198 E=      -61.4955401058 steps=  280 RMS= 0.70275E-04 Markov E=    -66.39098091     t=      581.7
 GROUPROTATION> Rotating group COO by     64.68121656107239     
 GROUPROTATION> Rotating group NH2 by     107.3203447334852     
 GROUPROTATION> Rotating group AMIDE by    -48.87501094295970     
Qu       4199 E=      -65.6778333309 steps=  227 RMS= 0.93991E-04 Markov E=    -66.39098091     t=      581.8
 GROUPROTATION> Rotating group COO by     158.5373579229881     
 GROUPROTATION> Rotating group NH2 by     137.7999438862686     
 GROUPROTATION> Rotating group CH2CH31 by     140.3810056550211     
Qu       4200 E=      -66.7792600359 steps=  222 RMS= 0.97203E-04 Markov E=    -65.67783333     t=      581.9
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    -13.47182702520840     
 GROUPROTATION> Rotating group NH2 by     37.20186013738642     
 GROUPROTATION> Rotating group CH2CH31 by    -98.27666334917912     
 GROUPROTATION> Rotating group CH2CH32 by     28.80946626082847     
 GROUPROTATION> Rotating group 2CH2CH3 by    -55.02632815836382     
 GROUPROTATION> Rotating group O2CH2CH3 by     90.87619244004244     
Qu       4201 E=      -66.9138841964 steps=  288 RMS= 0.97904E-04 Markov E=    -66.77926004     t=      582.1
 GROUPROTATION> Rotating group COO by    -82.90050645942145     
 GROUPROTATION> Rotating group CH2CH31 by     173.8099324361224     
 GROUPROTATION> Rotating group CH2CH32 by    -37.16161165271252     
Qu       4202 E=      -64.9409654084 steps=  232 RMS= 0.71578E-04 Markov E=    -66.91388420     t=      582.3
 GROUPROTATION> Rotating group COO by    -99.18792503594048     
 GROUPROTATION> Rotating group NH2 by    -65.92744916522422     
 GROUPROTATION> Rotating group AMIDE by    -33.76194508710807     
 GROUPROTATION> Rotating group CH2CH31 by     61.01944719041809     
Qu       4203 E=      -65.6872613044 steps=  272 RMS= 0.80337E-04 Markov E=    -66.91388420     t=      582.4
 GROUPROTATION> Rotating group COO by     129.2111231407250     
 GROUPROTATION> Rotating group CH2CH32 by     126.6979726721296     
Qu       4204 E=      -67.5682013414 steps=  219 RMS= 0.88151E-04 Markov E=    -66.91388420     t=      582.5
 GROUPROTATION> Rotating group NH2 by     27.17583457543777     
 GROUPROTATION> Rotating group CH2CH31 by    -146.6827362392150     
Qu       4205 E=      -68.3789786113 steps=  203 RMS= 0.96128E-04 Markov E=    -67.56820134     t=      582.7
 GROUPROTATION> Rotating group COO by    -3.761661517020020     
 GROUPROTATION> Rotating group NH2 by     24.52381090995868     
 GROUPROTATION> Rotating group AMIDE by     126.7200908406365     
 GROUPROTATION> Rotating group CH2CH32 by     110.0322618417836     
 GROUPROTATION> Rotating group 2CH2CH3 by    -106.2924095024253     
Qu       4206 E=      -60.8813759526 steps=  275 RMS= 0.50432E-04 Markov E=    -68.37897861     t=      582.8
 GROUPROTATION> Rotating group COO by    -162.9120756046640     
 GROUPROTATION> Rotating group NH2 by    -163.7723743903117     
Qu       4207 E=      -67.1538358042 steps=  207 RMS= 0.10929E-04 Markov E=    -68.37897861     t=      582.9
 GROUPROTATION> Rotating group COO by     64.10264193768917     
 GROUPROTATION> Rotating group CH2CH31 by    -101.0059290700096     
Qu       4208 E=      -67.5412848190 steps=  207 RMS= 0.60719E-04 Markov E=    -68.37897861     t=      583.0
 GROUPROTATION> Rotating group COO by    -137.4294839718978     
 GROUPROTATION> Rotating group AMIDE by     125.7509463577885     
 GROUPROTATION> Rotating group CH2CH32 by    -111.9357943708682     
 GROUPROTATION> Rotating group 2CH2CH3 by    -147.3859429092082     
 GROUPROTATION> Rotating group O2CH2CH3 by     159.6743013599913     
Qu       4209 E=      -55.5085016697 steps=  246 RMS= 0.94071E-04 Markov E=    -67.54128482     t=      583.2
 GROUPROTATION> Rotating group COO by    -163.4081730144890     
 GROUPROTATION> Rotating group NH2 by     150.8922377141654     
 GROUPROTATION> Rotating group CH2CH32 by    -136.1512902237571     
 GROUPROTATION> Rotating group O2CH2CH3 by     69.86374569279924     
Qu       4210 E=      -66.7964188950 steps=  280 RMS= 0.99896E-04 Markov E=    -67.54128482     t=      583.3
 GROUPROTATION> Rotating group COO by    -49.69329553092594     
 GROUPROTATION> Rotating group CH2CH31 by    -160.9481324966011     
 GROUPROTATION> Rotating group 2CH2CH3 by    -47.24619033610100     
Qu       4211 E=      -65.6846336700 steps=  255 RMS= 0.74921E-04 Markov E=    -66.79641890     t=      583.5
 GROUPROTATION> Rotating group COO by    -116.2566467035187     
 GROUPROTATION> Rotating group NH2 by     66.77853461879539     
 GROUPROTATION> Rotating group CH2CH32 by     66.41179121537240     
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.66993549142900     
Qu       4212 E=      -66.7964192771 steps=  325 RMS= 0.78802E-04 Markov E=    -66.79641890     t=      583.7
 GROUPROTATION> Rotating group NH2 by    -140.1365406773342     
 GROUPROTATION> Rotating group CH2CH31 by    -172.7375369220572     
Qu       4213 E=      -66.0394695249 steps=  256 RMS= 0.41904E-04 Markov E=    -66.79641928     t=      583.8
Qu       4214 E=      -66.0394695249 steps=    0 RMS= 0.41904E-04 Markov E=    -66.03946952     t=      583.8
 GROUPROTATION> Rotating group COO by    -65.63451581712678     
 GROUPROTATION> Rotating group CH2CH32 by     67.40296687863811     
 GROUPROTATION> Rotating group 2CH2CH3 by    -104.7156621915481     
Qu       4215 E=      -67.5682017810 steps=  242 RMS= 0.32289E-04 Markov E=    -66.03946952     t=      583.9
 GROUPROTATION> Rotating group COO by    -91.45261460310194     
 GROUPROTATION> Rotating group CH2CH31 by    -144.5641815373173     
 GROUPROTATION> Rotating group CH2CH32 by    -59.42698464019360     
 GROUPROTATION> Rotating group 2CH2CH3 by     107.5861398775723     
 GROUPROTATION> Rotating group O2CH2CH3 by     150.2485859590930     
Qu       4216 E=      -63.8609851087 steps=  301 RMS= 0.74144E-04 Markov E=    -67.56820178     t=      584.1
 GROUPROTATION> Rotating group COO by    -59.06969988553337     
 GROUPROTATION> Rotating group CH2CH31 by    -19.49873718027090     
 GROUPROTATION> Rotating group CH2CH32 by    -15.90788006179038     
Qu       4217 E=      -67.5682017811 steps=  236 RMS= 0.15755E-04 Markov E=    -67.56820178     t=      584.2
 GROUPROTATION> Rotating group CH2CH32 by    -29.35663650174491     
Qu       4218 E=      -67.5682017118 steps=  215 RMS= 0.63527E-04 Markov E=    -67.56820178     t=      584.4
 GROUPROTATION> Rotating group AMIDE by    -152.8666692247844     
 GROUPROTATION> Rotating group CH2CH31 by     148.1820442341985     
 GROUPROTATION> Rotating group CH2CH32 by    -51.72243315262586     
Qu       4219 E=      -65.1370380015 steps=  231 RMS= 0.70584E-04 Markov E=    -67.56820171     t=      584.5
 GROUPROTATION> Rotating group COO by     152.3853736626436     
 GROUPROTATION> Rotating group NH2 by    -171.1701894037084     
 GROUPROTATION> Rotating group AMIDE by    -143.5469332208550     
 GROUPROTATION> Rotating group CH2CH32 by     58.47488592783848     
Qu       4220 E=      -61.4272930781 steps=  236 RMS= 0.70041E-04 Markov E=    -67.56820171     t=      584.6
 GROUPROTATION> Rotating group COO by    -153.2172732381243     
 GROUPROTATION> Rotating group NH2 by     137.3159493169029     
 GROUPROTATION> Rotating group CH2CH31 by    -123.0006274339914     
 GROUPROTATION> Rotating group 2CH2CH3 by    -136.4274644616857     
 GROUPROTATION> Rotating group O2CH2CH3 by     121.3851767505924     
Qu       4221 E=      -62.4739140817 steps=  355 RMS= 0.89226E-04 Markov E=    -67.56820171     t=      584.8
 GROUPROTATION> Rotating group CH2CH31 by     85.03551240938428     
 GROUPROTATION> Rotating group CH2CH32 by    -102.8734714191947     
Qu       4222 E=      -66.7792602789 steps=  227 RMS= 0.70517E-04 Markov E=    -67.56820171     t=      585.0
 GROUPROTATION> Rotating group COO by    -24.86492978863886     
 GROUPROTATION> Rotating group NH2 by     84.76296637685819     
 GROUPROTATION> Rotating group CH2CH32 by    -150.8609333672681     
Qu       4223 E=      -66.3909809087 steps=  229 RMS= 0.89565E-04 Markov E=    -67.56820171     t=      585.1
 GROUPROTATION> Rotating group COO by    -162.1075779746770     
 GROUPROTATION> Rotating group AMIDE by     19.12768900562820     
 GROUPROTATION> Rotating group CH2CH31 by    -16.94595218867386     
 GROUPROTATION> Rotating group CH2CH32 by     111.9567563411560     
 GROUPROTATION> Rotating group 2CH2CH3 by     56.00898675032123     
Qu       4224 E=      -67.0188034713 steps=  251 RMS= 0.49044E-04 Markov E=    -66.39098091     t=      585.2
 GROUPROTATION> Rotating group COO by    -123.4842482819481     
 GROUPROTATION> Rotating group CH2CH31 by     14.39001325317730     
 GROUPROTATION> Rotating group 2CH2CH3 by    -141.9230752160622     
 GROUPROTATION> Rotating group O2CH2CH3 by     21.91004410982361     
Qu       4225 E=      -64.1190718789 steps=  221 RMS= 0.91368E-04 Markov E=    -67.01880347     t=      585.3
 GROUPROTATION> Rotating group COO by     115.9070127947477     
 GROUPROTATION> Rotating group NH2 by     8.991000876528080     
 GROUPROTATION> Rotating group CH2CH32 by     101.5124604905389     
 GROUPROTATION> Rotating group 2CH2CH3 by     54.53859855585717     
 GROUPROTATION> Rotating group O2CH2CH3 by    -72.43348090173902     
Qu       4226 E=      -59.8348744619 steps=  238 RMS= 0.49254E-04 Markov E=    -67.01880347     t=      585.5
 GROUPROTATION> Rotating group NH2 by    -138.9719194907036     
 GROUPROTATION> Rotating group AMIDE by     130.4763731217401     
 GROUPROTATION> Rotating group CH2CH32 by    -124.1358308617450     
Qu       4227 E=      -64.5501257262 steps=  227 RMS= 0.92845E-04 Markov E=    -67.01880347     t=      585.6
 GROUPROTATION> Rotating group NH2 by    -104.4720764894948     
 GROUPROTATION> Rotating group CH2CH32 by    -2.455626019692740     
 GROUPROTATION> Rotating group 2CH2CH3 by    -39.77827774667208     
Qu       4228 E=      -67.5682014677 steps=  268 RMS= 0.52974E-04 Markov E=    -67.01880347     t=      585.8
 GROUPROTATION> Rotating group COO by    -140.8584553479615     
 GROUPROTATION> Rotating group NH2 by     116.6670031935618     
 GROUPROTATION> Rotating group CH2CH31 by    -118.2526959411235     
 GROUPROTATION> Rotating group CH2CH32 by     153.0346427896009     
Qu       4229 E=      -66.7417248731 steps=  224 RMS= 0.94873E-04 Markov E=    -67.56820147     t=      585.9
 GROUPROTATION> Rotating group NH2 by     55.30162371345906     
 GROUPROTATION> Rotating group CH2CH32 by     48.32641682893142     
Qu       4230 E=      -66.7417251669 steps=  236 RMS= 0.53395E-04 Markov E=    -66.74172487     t=      586.0
 GROUPROTATION> Rotating group COO by    -130.9429961248219     
 GROUPROTATION> Rotating group NH2 by     46.68562065533617     
 GROUPROTATION> Rotating group AMIDE by    -8.610792684507604     
 GROUPROTATION> Rotating group 2CH2CH3 by     139.4115580214300     
 GROUPROTATION> Rotating group O2CH2CH3 by    -46.84113130737090     
Qu       4231 E=      -65.4411444868 steps=  285 RMS= 0.66677E-04 Markov E=    -66.74172517     t=      586.2
 GROUPROTATION> Rotating group COO by     157.1997885691560     
 GROUPROTATION> Rotating group NH2 by    -170.2131642816645     
 GROUPROTATION> Rotating group CH2CH31 by    -38.46809281374882     
 GROUPROTATION> Rotating group CH2CH32 by     27.41085933482341     
Qu       4232 E=      -65.8042006591 steps=  232 RMS= 0.57117E-04 Markov E=    -65.44114449     t=      586.3
 GROUPROTATION> Rotating group COO by    -26.33990827864555     
 GROUPROTATION> Rotating group NH2 by     62.06283722508096     
 GROUPROTATION> Rotating group AMIDE by    -79.14981294199337     
 GROUPROTATION> Rotating group CH2CH32 by    -75.51312846328906     
Qu       4233 E=      -65.8365433030 steps=  312 RMS= 0.85616E-04 Markov E=    -65.80420066     t=      586.5
 GROUPROTATION> Rotating group NH2 by     146.9581791760424     
 GROUPROTATION> Rotating group CH2CH31 by     119.6868203986155     
 GROUPROTATION> Rotating group CH2CH32 by     43.25578022541340     
Qu       4234 E=      -65.2549830972 steps=  258 RMS= 0.33202E-04 Markov E=    -65.83654330     t=      586.6
 GROUPROTATION> Rotating group COO by    -176.6719451393008     
 GROUPROTATION> Rotating group NH2 by    -139.7439798931576     
 GROUPROTATION> Rotating group AMIDE by    -176.0154251041371     
 GROUPROTATION> Rotating group CH2CH32 by    -81.36888314688674     
 GROUPROTATION> Rotating group O2CH2CH3 by     179.4772659335939     
Qu       4235 E=      -59.1206146167 steps=  224 RMS= 0.86814E-04 Markov E=    -65.83654330     t=      586.7
 GROUPROTATION> Rotating group CH2CH32 by     145.1030903512979     
Qu       4236 E=      -65.8042006589 steps=  229 RMS= 0.79681E-04 Markov E=    -65.83654330     t=      586.9
 GROUPROTATION> Rotating group NH2 by     148.8342659931167     
 GROUPROTATION> Rotating group AMIDE by    -120.8746912657719     
 GROUPROTATION> Rotating group CH2CH32 by    -135.5773036236549     
Qu       4237 E=      -63.6845029040 steps=  231 RMS= 0.57411E-04 Markov E=    -65.80420066     t=      587.0
 GROUPROTATION> Rotating group COO by     5.099715747192786     
 GROUPROTATION> Rotating group AMIDE by     50.29570011609862     
Qu       4238 E=      -65.8042005200 steps=  239 RMS= 0.99075E-04 Markov E=    -65.80420066     t=      587.1
 GROUPROTATION> Rotating group CH2CH31 by    -148.6139233175907     
 GROUPROTATION> Rotating group O2CH2CH3 by    -157.3828119178179     
Qu       4239 E=      -63.9648955813 steps=  203 RMS= 0.83980E-04 Markov E=    -65.80420052     t=      587.2
 GROUPROTATION> Rotating group COO by    -132.2881646813969     
 GROUPROTATION> Rotating group 2CH2CH3 by     100.7456198142253     
 GROUPROTATION> Rotating group O2CH2CH3 by     22.45155774457317     
Qu       4240 E=      -59.2456444522 steps=  220 RMS= 0.43062E-04 Markov E=    -63.96489558     t=      587.4
 GROUPROTATION> Rotating group COO by     132.2863485000596     
 GROUPROTATION> Rotating group NH2 by    -150.0029146725960     
 GROUPROTATION> Rotating group CH2CH31 by    -148.9319820981239     
 GROUPROTATION> Rotating group CH2CH32 by    -88.56436149985169     
Qu       4241 E=      -62.4047235270 steps=  308 RMS= 0.55401E-04 Markov E=    -63.96489558     t=      587.6
 GROUPROTATION> Rotating group COO by    -14.51020973245622     
 GROUPROTATION> Rotating group NH2 by     81.32049400649559     
 GROUPROTATION> Rotating group CH2CH32 by     72.88524203495091     
 GROUPROTATION> Rotating group 2CH2CH3 by     162.3275589180362     
Qu       4242 E=      -64.2725713818 steps=  405 RMS= 0.70635E-04 Markov E=    -63.96489558     t=      587.8
 GROUPROTATION> Rotating group NH2 by    -99.90842966842989     
 GROUPROTATION> Rotating group CH2CH31 by     114.1461771537260     
 GROUPROTATION> Rotating group CH2CH32 by    -149.6345641705624     
Qu       4243 E=      -63.1707417626 steps=  263 RMS= 0.61966E-04 Markov E=    -64.27257138     t=      588.0
 GROUPROTATION> Rotating group COO by     118.8032065892881     
 GROUPROTATION> Rotating group NH2 by     168.3273035673853     
 GROUPROTATION> Rotating group AMIDE by    -69.94764620511593     
 GROUPROTATION> Rotating group CH2CH31 by     160.6442452398597     
Qu       4244 E=      -63.1317885511 steps=  240 RMS= 0.64343E-04 Markov E=    -64.27257138     t=      588.1
 GROUPROTATION> Rotating group COO by     8.409613335127458     
 GROUPROTATION> Rotating group NH2 by    -132.0370961598100     
Qu       4245 E=      -64.7664088505 steps=  213 RMS= 0.98277E-04 Markov E=    -64.27257138     t=      588.2
 GROUPROTATION> Rotating group COO by     14.04891415102370     
 GROUPROTATION> Rotating group 2CH2CH3 by     64.75881207635051     
Qu       4246 E=      -65.0784130530 steps=  257 RMS= 0.97628E-04 Markov E=    -64.76640885     t=      588.3
 GROUPROTATION> Rotating group NH2 by     83.32933475852141     
 GROUPROTATION> Rotating group AMIDE by     156.8984281663972     
 GROUPROTATION> Rotating group CH2CH32 by     151.0246635880333     
 GROUPROTATION> Rotating group O2CH2CH3 by     72.97186389574769     
Qu       4247 E=      -64.5087495303 steps=  315 RMS= 0.55696E-04 Markov E=    -65.07841305     t=      588.5
 GROUPROTATION> Rotating group COO by     83.40194630597571     
 GROUPROTATION> Rotating group AMIDE by     38.12878111110403     
 GROUPROTATION> Rotating group CH2CH31 by     38.08325751889142     
 GROUPROTATION> Rotating group 2CH2CH3 by     48.17672782290693     
 GROUPROTATION> Rotating group O2CH2CH3 by    -154.9864278723637     
Qu       4248 E=      -63.2170098270 steps=  254 RMS= 0.87499E-04 Markov E=    -64.50874953     t=      588.7
 GROUPROTATION> Rotating group COO by     57.49369248773387     
 GROUPROTATION> Rotating group AMIDE by     58.80928350737355     
 GROUPROTATION> Rotating group CH2CH32 by     145.7166558336723     
Qu       4249 E=      -65.2587019375 steps=  237 RMS= 0.38787E-04 Markov E=    -64.50874953     t=      588.8
 GROUPROTATION> Rotating group COO by     117.4130414303259     
 GROUPROTATION> Rotating group AMIDE by     127.8387645034098     
 GROUPROTATION> Rotating group CH2CH32 by    -125.8931814864155     
 GROUPROTATION> Rotating group O2CH2CH3 by     96.84111218876153     
Qu       4250 E=      -66.7964188114 steps=  249 RMS= 0.83102E-04 Markov E=    -65.25870194     t=      588.9
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 CH2CH31 by    -135.4843238295786     
 GROUPROTATION> Rotating group CH2CH32 by     100.4913954946894     
Qu       4251 E=      -65.2549827286 steps=  225 RMS= 0.33813E-04 Markov E=    -66.79641881     t=      589.1
 GROUPROTATION> Rotating group NH2 by    -169.5772014197464     
 GROUPROTATION> Rotating group CH2CH31 by     154.5520163358127     
 GROUPROTATION> Rotating group 2CH2CH3 by     22.83777400898016     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.48897916357437     
Qu       4252 E=      -66.4827165106 steps=  296 RMS= 0.87319E-04 Markov E=    -65.25498273     t=      589.2
 GROUPROTATION> Rotating group AMIDE by    -78.77433067852735     
 GROUPROTATION> Rotating group CH2CH31 by     87.31297334749438     
 GROUPROTATION> Rotating group O2CH2CH3 by     51.70118284907110     
Qu       4253 E=      -63.5824014667 steps=  306 RMS= 0.98162E-04 Markov E=    -66.48271651     t=      589.4
 GROUPROTATION> Rotating group COO by    -103.4585229582308     
 GROUPROTATION> Rotating group NH2 by    -173.2475256973937     
 GROUPROTATION> Rotating group AMIDE by     131.7585198182708     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.9059847330939     
 GROUPROTATION> Rotating group O2CH2CH3 by    -2.020856149546202     
Qu       4254 E=      -61.6838713391 steps=  321 RMS= 0.72039E-04 Markov E=    -66.48271651     t=      589.6
 GROUPROTATION> Rotating group COO by    -73.99953390332128     
 GROUPROTATION> Rotating group NH2 by    -138.3663818407161     
 GROUPROTATION> Rotating group CH2CH32 by    -132.5958808428272     
Qu       4255 E=      -66.2312659635 steps=  227 RMS= 0.77659E-04 Markov E=    -66.48271651     t=      589.7
 GROUPROTATION> Rotating group COO by    -136.2362079427906     
 GROUPROTATION> Rotating group CH2CH31 by     105.8629676440711     
Qu       4256 E=      -62.8140206777 steps=  244 RMS= 0.98417E-04 Markov E=    -66.23126596     t=      589.9
 GROUPROTATION> Rotating group COO by    -93.93368136129261     
 GROUPROTATION> Rotating group NH2 by    -34.67227520960659     
 GROUPROTATION> Rotating group CH2CH32 by     34.88826003842541     
Qu       4257 E=      -66.2312667623 steps=  234 RMS= 0.35887E-04 Markov E=    -66.23126596     t=      590.0
 GROUPROTATION> Rotating group 2CH2CH3 by    -48.37032515980757     
 GROUPROTATION> Rotating group O2CH2CH3 by     140.2678703942971     
Qu       4258 E=      -64.8018963971 steps=  238 RMS= 0.38018E-04 Markov E=    -66.23126676     t=      590.1
 GROUPROTATION> Rotating group COO by     6.532828571830813     
 GROUPROTATION> Rotating group NH2 by    -42.89431574886925     
 GROUPROTATION> Rotating group CH2CH31 by    -12.67487301574050     
 GROUPROTATION> Rotating group CH2CH32 by    -16.10575343819057     
 GROUPROTATION> Rotating group 2CH2CH3 by    -86.83622818472845     
 GROUPROTATION> Rotating group O2CH2CH3 by    -16.92354760059646     
Qu       4259 E=      -65.6762869003 steps=  246 RMS= 0.83290E-04 Markov E=    -66.23126676     t=      590.3
 GROUPROTATION> Rotating group COO by    -128.4283103819532     
Qu       4260 E=      -65.6762863764 steps=  204 RMS= 0.76931E-04 Markov E=    -65.67628690     t=      590.4
 GROUPROTATION> Rotating group COO by     3.580585951114941     
 GROUPROTATION> Rotating group NH2 by    -84.26589028278485     
Qu       4261 E=      -66.3446716584 steps=  210 RMS= 0.18338E-04 Markov E=    -65.67628638     t=      590.5
 GROUPROTATION> Rotating group COO by    -72.23493078877557     
 GROUPROTATION> Rotating group NH2 by    -98.93201010748740     
 GROUPROTATION> Rotating group CH2CH31 by    -111.9394003192515     
 GROUPROTATION> Rotating group 2CH2CH3 by    -53.93412739657794     
 GROUPROTATION> Rotating group O2CH2CH3 by    -32.57839529860093     
Qu       4262 E=      -66.9138844083 steps=  281 RMS= 0.67879E-04 Markov E=    -66.34467166     t=      590.6
 GROUPROTATION> Rotating group NH2 by     69.34229081050788     
 GROUPROTATION> Rotating group CH2CH32 by    -103.6724576565516     
Qu       4263 E=      -64.6215804850 steps=  248 RMS= 0.68244E-04 Markov E=    -66.91388441     t=      590.8
 GROUPROTATION> Rotating group COO by     141.5684862007543     
 GROUPROTATION> Rotating group CH2CH31 by     97.62118451557039     
 GROUPROTATION> Rotating group O2CH2CH3 by    -151.0677527249352     
Qu       4264 E=      -63.1477040163 steps=  237 RMS= 0.78817E-04 Markov E=    -66.91388441     t=      590.9
 GROUPROTATION> Rotating group COO by    -73.81659196246750     
 GROUPROTATION> Rotating group AMIDE by     61.36052703276022     
 GROUPROTATION> Rotating group CH2CH31 by     29.32807657828608     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.82069841683540     
Qu       4265 E=      -66.9138843718 steps=  291 RMS= 0.91620E-04 Markov E=    -66.91388441     t=      591.1
 GROUPROTATION> Rotating group NH2 by     17.67127345999918     
 GROUPROTATION> Rotating group AMIDE by     90.06462691440233     
Qu       4266 E=      -66.9138844084 steps=  276 RMS= 0.64786E-04 Markov E=    -66.91388437     t=      591.2
 GROUPROTATION> Rotating group COO by     49.09047893850655     
 GROUPROTATION> Rotating group NH2 by     81.10526571248884     
Qu       4267 E=      -66.3909806440 steps=  241 RMS= 0.60927E-04 Markov E=    -66.91388441     t=      591.4
 GROUPROTATION> Rotating group NH2 by    -114.1273051500573     
 GROUPROTATION> Rotating group CH2CH31 by     6.130276039771791     
Qu       4268 E=      -66.9138844068 steps=  232 RMS= 0.94601E-04 Markov E=    -66.39098064     t=      591.5
 GROUPROTATION> Rotating group COO by    -31.10757072280776     
 GROUPROTATION> Rotating group NH2 by    -168.7094997789417     
 GROUPROTATION> Rotating group CH2CH31 by    -138.4690629022385     
 GROUPROTATION> Rotating group CH2CH32 by    -80.18373411310638     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.30262297286475     
Qu       4269 E=      -66.0781738825 steps=  242 RMS= 0.70665E-04 Markov E=    -66.91388441     t=      591.6
 GROUPROTATION> Rotating group NH2 by    -58.27784963543298     
 GROUPROTATION> Rotating group CH2CH32 by    -128.7998695176921     
Qu       4270 E=      -67.1538358025 steps=  216 RMS= 0.77497E-04 Markov E=    -66.07817388     t=      591.7
 GROUPROTATION> Rotating group COO by    -109.1549042498304     
 GROUPROTATION> Rotating group NH2 by    -143.3389944767586     
 GROUPROTATION> Rotating group CH2CH32 by     16.29243181277859     
Qu       4271 E=      -67.7948994180 steps=  230 RMS= 0.47275E-04 Markov E=    -67.15383580     t=      591.9
 GROUPROTATION> Rotating group CH2CH31 by     37.81458324138647     
 GROUPROTATION> Rotating group CH2CH32 by    -16.76601710233004     
Qu       4272 E=      -67.7948994177 steps=  228 RMS= 0.99713E-04 Markov E=    -67.79489942     t=      592.0
 GROUPROTATION> Rotating group COO by    -112.6657944174311     
 GROUPROTATION> Rotating group AMIDE by    -17.44334545273302     
 GROUPROTATION> Rotating group O2CH2CH3 by    -97.63399217840707     
Qu       4273 E=      -65.4174786374 steps=  302 RMS= 0.80841E-04 Markov E=    -67.79489942     t=      592.2
 GROUPROTATION> Rotating group NH2 by    -110.5639783472619     
 GROUPROTATION> Rotating group CH2CH31 by    -103.1935616100315     
 GROUPROTATION> Rotating group CH2CH32 by     40.99109996743077     
Qu       4274 E=      -67.5412848709 steps=  237 RMS= 0.56355E-04 Markov E=    -67.79489942     t=      592.3
 GROUPROTATION> Rotating group AMIDE by     135.7221549000392     
 GROUPROTATION> Rotating group 2CH2CH3 by    -54.85314379003352     
Qu       4275 E=      -66.1531490584 steps=  301 RMS= 0.67912E-04 Markov E=    -67.79489942     t=      592.5
 GROUPROTATION> Rotating group COO by     27.84366918659996     
 GROUPROTATION> Rotating group AMIDE by    -139.0578931817998     
 GROUPROTATION> Rotating group 2CH2CH3 by     76.08676591172474     
Qu       4276 E=      -63.6845029038 steps=  294 RMS= 0.51255E-04 Markov E=    -67.79489942     t=      592.7
 GROUPROTATION> Rotating group COO by     56.86276583906577     
Qu       4277 E=      -67.7948978119 steps=  202 RMS= 0.69372E-04 Markov E=    -67.79489942     t=      592.8
Qu       4278 E=      -67.7948978119 steps=    0 RMS= 0.69372E-04 Markov E=    -67.79489781     t=      592.8
 GROUPROTATION> Rotating group COO by     39.01162226638731     
 GROUPROTATION> Rotating group CH2CH31 by    -74.22332893190112     
 GROUPROTATION> Rotating group CH2CH32 by    -155.0598761874358     
Qu       4279 E=      -64.5452271450 steps=  235 RMS= 0.47382E-04 Markov E=    -67.79489781     t=      592.9
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.75719443308428     
 GROUPROTATION> Rotating group O2CH2CH3 by     164.5426612899351     
Qu       4280 E=      -65.4174788241 steps=  226 RMS= 0.28088E-04 Markov E=    -67.79489781     t=      593.0
 GROUPROTATION> Rotating group NH2 by     47.40613101955246     
 GROUPROTATION> Rotating group CH2CH31 by     54.16522822035287     
Qu       4281 E=      -67.7948991310 steps=  226 RMS= 0.31348E-04 Markov E=    -67.79489781     t=      593.1
 GROUPROTATION> Rotating group NH2 by     178.6165402554119     
 GROUPROTATION> Rotating group AMIDE by     109.8535514602635     
 GROUPROTATION> Rotating group CH2CH31 by     106.9386623896820     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.57913978914531     
 GROUPROTATION> Rotating group O2CH2CH3 by     79.49358788328544     
Qu       4282 E=      -62.4577739085 steps=  286 RMS= 0.45892E-04 Markov E=    -67.79489913     t=      593.3
 GROUPROTATION> Rotating group NH2 by     171.6377805334786     
 GROUPROTATION> Rotating group AMIDE by     48.64723489107730     
 GROUPROTATION> Rotating group CH2CH31 by    -58.32010418388086     
Qu       4283 E=      -67.1538362140 steps=  273 RMS= 0.47387E-04 Markov E=    -67.79489913     t=      593.5
 GROUPROTATION> Rotating group COO by     135.8104852845092     
 GROUPROTATION> Rotating group AMIDE by     160.1933011574924     
 GROUPROTATION> Rotating group 2CH2CH3 by     111.3358807134217     
 GROUPROTATION> Rotating group O2CH2CH3 by     70.69636708936038     
Qu       4284 E=      -62.5213314904 steps=  329 RMS= 0.98665E-04 Markov E=    -67.15383621     t=      593.7
 GROUPROTATION> Rotating group COO by     13.15043434387660     
 GROUPROTATION> Rotating group AMIDE by     121.5144965161376     
 GROUPROTATION> Rotating group CH2CH31 by    -75.27597336252244     
 GROUPROTATION> Rotating group CH2CH32 by     83.60742136092448     
 GROUPROTATION> Rotating group O2CH2CH3 by    -14.66433174591540     
Qu       4285 E=      -65.3489757504 steps=  256 RMS= 0.58503E-04 Markov E=    -67.15383621     t=      593.8
 GROUPROTATION> Rotating group CH2CH32 by    -57.53577189490287     
Qu       4286 E=      -67.1538362128 steps=  241 RMS= 0.79904E-04 Markov E=    -67.15383621     t=      593.9
 GROUPROTATION> Rotating group COO by    -63.63818963427480     
 GROUPROTATION> Rotating group NH2 by     155.4835563776121     
 GROUPROTATION> Rotating group AMIDE by     103.5082001796946     
 GROUPROTATION> Rotating group CH2CH31 by    -114.3867361561745     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.74013573992239     
Qu       4287 E=      -66.1356031270 steps=  276 RMS= 0.70092E-04 Markov E=    -67.15383621     t=      594.1
 GROUPROTATION> Rotating group NH2 by    -132.8123463640751     
Qu       4288 E=      -64.8967903540 steps=  188 RMS= 0.80753E-04 Markov E=    -66.13560313     t=      594.2
 GROUPROTATION> Rotating group COO by    -1.418305554346322     
 GROUPROTATION> Rotating group NH2 by    -154.8346511842705     
 GROUPROTATION> Rotating group CH2CH31 by     140.1762481312791     
Qu       4289 E=      -67.7948994180 steps=  245 RMS= 0.59175E-04 Markov E=    -64.89679035     t=      594.3
 GROUPROTATION> Rotating group NH2 by     101.6712662467896     
 GROUPROTATION> Rotating group CH2CH31 by     163.7455543978774     
 GROUPROTATION> Rotating group CH2CH32 by     118.9997022126252     
 GROUPROTATION> Rotating group 2CH2CH3 by     23.55079312402982     
 GROUPROTATION> Rotating group O2CH2CH3 by     24.40249966245796     
Qu       4290 E=      -63.9372663066 steps=  267 RMS= 0.43846E-04 Markov E=    -67.79489942     t=      594.5
 GROUPROTATION> Rotating group CH2CH31 by     5.919527754185880     
 GROUPROTATION> Rotating group 2CH2CH3 by     80.38007792779300     
Qu       4291 E=      -65.2726343510 steps=  275 RMS= 0.63092E-04 Markov E=    -67.79489942     t=      594.6
 GROUPROTATION> Rotating group COO by     56.51028541162176     
 GROUPROTATION> Rotating group NH2 by     7.075132724770881     
 GROUPROTATION> Rotating group CH2CH31 by    -69.48041736400053     
Qu       4292 E=      -67.1212040509 steps=  229 RMS= 0.95687E-04 Markov E=    -67.79489942     t=      594.8
 GROUPROTATION> Rotating group COO by     8.890267544604677     
 GROUPROTATION> Rotating group NH2 by    -108.0399352723202     
 GROUPROTATION> Rotating group AMIDE by    -161.6143879951769     
 GROUPROTATION> Rotating group CH2CH31 by    -130.6423015236832     
Qu       4293 E=      -65.1370379981 steps=  215 RMS= 0.32660E-04 Markov E=    -67.79489942     t=      594.9
 GROUPROTATION> Rotating group COO by    -24.27573545464211     
 GROUPROTATION> Rotating group CH2CH31 by   -0.6062321859493203     
Qu       4294 E=      -65.1370379717 steps=  188 RMS= 0.61348E-04 Markov E=    -65.13703800     t=      595.0
 GROUPROTATION> Rotating group COO by     70.92158904429853     
 GROUPROTATION> Rotating group CH2CH31 by     56.16868052762388     
 GROUPROTATION> Rotating group CH2CH32 by     62.21464537390685     
 GROUPROTATION> Rotating group 2CH2CH3 by     114.4152255625935     
 GROUPROTATION> Rotating group O2CH2CH3 by    -172.1022782608131     
Qu       4295 E=      -60.0025952859 steps=  239 RMS= 0.61337E-04 Markov E=    -65.13703797     t=      595.1
 GROUPROTATION> Rotating group COO by    -31.78373510411165     
 GROUPROTATION> Rotating group NH2 by    -151.8922174686725     
 GROUPROTATION> Rotating group 2CH2CH3 by   -0.3447239966749671     
Qu       4296 E=      -64.0081652155 steps=  196 RMS= 0.66439E-04 Markov E=    -65.13703797     t=      595.2
 GROUPROTATION> Rotating group NH2 by     22.79426783326373     
 GROUPROTATION> Rotating group 2CH2CH3 by    -87.18842600326407     
Qu       4297 E=      -62.6761936197 steps=  258 RMS= 0.20600E-04 Markov E=    -64.00816522     t=      595.4
 GROUPROTATION> Rotating group AMIDE by     97.96214101806726     
 GROUPROTATION> Rotating group CH2CH31 by     24.53134272106796     
Qu       4298 E=      -66.4570583390 steps=  275 RMS= 0.43788E-04 Markov E=    -64.00816522     t=      595.5
 GROUPROTATION> Rotating group COO by     82.69906179586675     
 GROUPROTATION> Rotating group NH2 by     140.9942918222259     
Qu       4299 E=      -67.5412848703 steps=  260 RMS= 0.81894E-04 Markov E=    -66.45705834     t=      595.7
 GROUPROTATION> Rotating group COO by    -67.96656505710288     
 GROUPROTATION> Rotating group NH2 by     155.2941746682734     
 GROUPROTATION> Rotating group AMIDE by    -10.28849417377511     
 GROUPROTATION> Rotating group CH2CH32 by    -54.82485628712713     
 GROUPROTATION> Rotating group O2CH2CH3 by     25.80166226858498     
Qu       4300 E=      -67.1212040962 steps=  236 RMS= 0.89337E-04 Markov E=    -67.54128487     t=      595.8
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     88.52333371037122     
 GROUPROTATION> Rotating group NH2 by    -36.66064957226978     
 GROUPROTATION> Rotating group AMIDE by    -106.5236127234434     
 GROUPROTATION> Rotating group CH2CH31 by    -177.5547553696117     
 GROUPROTATION> Rotating group CH2CH32 by    -85.04048429056219     
Qu       4301 E=      -64.5501264297 steps=  277 RMS= 0.45443E-04 Markov E=    -67.54128487     t=      596.0
 GROUPROTATION> Rotating group COO by     123.2665788901987     
 GROUPROTATION> Rotating group AMIDE by     21.63444920424880     
 GROUPROTATION> Rotating group CH2CH32 by     105.2195127020552     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.2758464052467     
 GROUPROTATION> Rotating group O2CH2CH3 by    -54.95887066587037     
Qu       4302 E=      -64.7664087354 steps=  339 RMS= 0.54347E-04 Markov E=    -67.54128487     t=      596.2
 GROUPROTATION> Rotating group COO by     173.8134275829249     
 GROUPROTATION> Rotating group NH2 by     36.73236252133027     
 GROUPROTATION> Rotating group AMIDE by     60.89017015064200     
 GROUPROTATION> Rotating group CH2CH32 by     45.17571998274234     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.16102831576853     
Qu       4303 E=      -66.4827165121 steps=  280 RMS= 0.41573E-04 Markov E=    -67.54128487     t=      596.3
 GROUPROTATION> Rotating group COO by     88.58903337521119     
Qu       4304 E=      -67.5412845811 steps=  224 RMS= 0.96332E-04 Markov E=    -67.54128487     t=      596.5
 GROUPROTATION> Rotating group COO by    -81.34043349032524     
 GROUPROTATION> Rotating group AMIDE by    -158.2670645233409     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.48148536186080     
Qu       4305 E=      -65.1370380063 steps=  265 RMS= 0.38774E-04 Markov E=    -67.54128458     t=      596.6
 GROUPROTATION> Rotating group COO by    -61.67775623114760     
 GROUPROTATION> Rotating group NH2 by     137.7299405696331     
 GROUPROTATION> Rotating group AMIDE by    -123.9892920176034     
 GROUPROTATION> Rotating group CH2CH31 by     116.5285567915322     
 GROUPROTATION> Rotating group CH2CH32 by     118.5701980599239     
Qu       4306 E=      -65.0932319119 steps=  237 RMS= 0.71587E-04 Markov E=    -67.54128458     t=      596.8
 GROUPROTATION> Rotating group COO by     148.3196462842659     
 GROUPROTATION> Rotating group NH2 by    -126.4808837399091     
 GROUPROTATION> Rotating group CH2CH31 by     167.6596596029623     
 GROUPROTATION> Rotating group CH2CH32 by     3.069295373764849     
Qu       4307 E=      -67.1538358039 steps=  227 RMS= 0.45785E-04 Markov E=    -67.54128458     t=      596.9
 GROUPROTATION> Rotating group AMIDE by    -120.4658272407283     
Qu       4308 E=      -65.1370380047 steps=  223 RMS= 0.81515E-04 Markov E=    -67.54128458     t=      597.0
 GROUPROTATION> Rotating group CH2CH32 by    -21.60864385725252     
Qu       4309 E=      -67.5412846829 steps=  210 RMS= 0.67940E-04 Markov E=    -67.54128458     t=      597.1
 GROUPROTATION> Rotating group CH2CH32 by    -27.31504305939963     
 GROUPROTATION> Rotating group 2CH2CH3 by    -24.10326746007354     
Qu       4310 E=      -67.5412848714 steps=  236 RMS= 0.35684E-04 Markov E=    -67.54128468     t=      597.2
 GROUPROTATION> Rotating group COO by    -21.31191113424050     
 GROUPROTATION> Rotating group NH2 by     4.398107336850563     
 GROUPROTATION> Rotating group CH2CH31 by     128.0017931861980     
Qu       4311 E=      -68.3789792458 steps=  215 RMS= 0.59209E-04 Markov E=    -67.54128487     t=      597.4
 GROUPROTATION> Rotating group COO by    -25.22679224144624     
 GROUPROTATION> Rotating group NH2 by    -123.4879921207318     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.9469316072974     
Qu       4312 E=      -64.6758860396 steps=  229 RMS= 0.96232E-04 Markov E=    -68.37897925     t=      597.5
 GROUPROTATION> Rotating group COO by    -108.1544959993384     
 GROUPROTATION> Rotating group NH2 by    -45.06492274639731     
 GROUPROTATION> Rotating group AMIDE by    -148.4236970770372     
 GROUPROTATION> Rotating group CH2CH31 by     37.62318964406384     
 GROUPROTATION> Rotating group 2CH2CH3 by     97.55234963775318     
 GROUPROTATION> Rotating group O2CH2CH3 by     141.9540942650326     
Qu       4313 E=      -62.0722776258 steps=  296 RMS= 0.55359E-04 Markov E=    -68.37897925     t=      597.7
 GROUPROTATION> Rotating group COO by    -48.72068295244843     
 GROUPROTATION> Rotating group NH2 by     117.0245123629640     
 GROUPROTATION> Rotating group CH2CH31 by    -162.8644574633066     
Qu       4314 E=      -67.1212040986 steps=  274 RMS= 0.35529E-04 Markov E=    -68.37897925     t=      597.8
 GROUPROTATION> Rotating group NH2 by     88.15255712867052     
 GROUPROTATION> Rotating group AMIDE by     116.5949789370455     
 GROUPROTATION> Rotating group CH2CH32 by     168.6606537411802     
 GROUPROTATION> Rotating group 2CH2CH3 by     147.1127630034285     
 GROUPROTATION> Rotating group O2CH2CH3 by    -98.36042334382761     
Qu       4315 E=      -61.0087951439 steps=  293 RMS= 0.97205E-04 Markov E=    -68.37897925     t=      598.0
 GROUPROTATION> Rotating group COO by    -66.81459492200572     
 GROUPROTATION> Rotating group NH2 by    -94.36128763494197     
 GROUPROTATION> Rotating group AMIDE by    -123.8809900410954     
 GROUPROTATION> Rotating group 2CH2CH3 by    -77.67050373643252     
Qu       4316 E=      -64.9480479531 steps=  289 RMS= 0.63524E-04 Markov E=    -68.37897925     t=      598.1
 GROUPROTATION> Rotating group COO by     3.133011892804403     
 GROUPROTATION> Rotating group AMIDE by    -115.4712638582637     
Qu       4317 E=      -66.0634196828 steps=  230 RMS= 0.71010E-04 Markov E=    -68.37897925     t=      598.3
 GROUPROTATION> Rotating group COO by    -148.9574090950037     
 GROUPROTATION> Rotating group NH2 by     168.4609537631307     
 GROUPROTATION> Rotating group 2CH2CH3 by    -45.26427983653943     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.22062869524039     
Qu       4318 E=      -65.4174786375 steps=  295 RMS= 0.92242E-04 Markov E=    -68.37897925     t=      598.4
 GROUPROTATION> Rotating group NH2 by     150.0397366194788     
 GROUPROTATION> Rotating group CH2CH31 by     139.6209584844128     
 GROUPROTATION> Rotating group CH2CH32 by     78.23003967494033     
 GROUPROTATION> Rotating group O2CH2CH3 by     168.7008841812216     
Qu       4319 E=      -62.1847739465 steps=  215 RMS= 0.84184E-04 Markov E=    -68.37897925     t=      598.6
 GROUPROTATION> Rotating group COO by    -96.98331561178769     
 GROUPROTATION> Rotating group NH2 by     94.66346671071513     
 GROUPROTATION> Rotating group CH2CH31 by    -94.09712101765044     
 GROUPROTATION> Rotating group 2CH2CH3 by     24.64064326197628     
Qu       4320 E=      -67.1212038728 steps=  251 RMS= 0.95304E-04 Markov E=    -68.37897925     t=      598.7
 GROUPROTATION> Rotating group AMIDE by    -145.1073924983352     
Qu       4321 E=      -65.2587015392 steps=  216 RMS= 0.72375E-04 Markov E=    -67.12120387     t=      598.8
 GROUPROTATION> Rotating group COO by     137.7274458308628     
 GROUPROTATION> Rotating group NH2 by    -174.4893551139809     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.000104136861887     
Qu       4322 E=      -65.1370379793 steps=  213 RMS= 0.77611E-04 Markov E=    -65.25870154     t=      598.9
 GROUPROTATION> Rotating group COO by    -42.92896288029110     
 GROUPROTATION> Rotating group AMIDE by    -145.6653322385726     
 GROUPROTATION> Rotating group CH2CH31 by    -72.86077865575838     
Qu       4323 E=      -67.5682017809 steps=  258 RMS= 0.35358E-04 Markov E=    -65.13703798     t=      599.1
 GROUPROTATION> Rotating group COO by     27.62622143469970     
 GROUPROTATION> Rotating group NH2 by    -123.9590805641367     
 GROUPROTATION> Rotating group AMIDE by    0.7214921919643924     
 GROUPROTATION> Rotating group CH2CH32 by    -28.94099444180415     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.4776384447177     
 GROUPROTATION> Rotating group O2CH2CH3 by    -42.00623196625889     
Qu       4324 E=      -63.6824734263 steps=  345 RMS= 0.72903E-04 Markov E=    -67.56820178     t=      599.3
 GROUPROTATION> Rotating group COO by    -121.7523559019961     
 GROUPROTATION> Rotating group AMIDE by     45.40521196934529     
Qu       4325 E=      -67.5682014153 steps=  248 RMS= 0.64725E-04 Markov E=    -67.56820178     t=      599.4
 GROUPROTATION> Rotating group AMIDE by     48.49306934035356     
 GROUPROTATION> Rotating group CH2CH31 by    -8.091396307810577     
Qu       4326 E=      -67.5682014686 steps=  247 RMS= 0.22883E-04 Markov E=    -67.56820142     t=      599.6
 GROUPROTATION> Rotating group COO by     178.5425919605720     
 GROUPROTATION> Rotating group NH2 by    -118.1019718747071     
 GROUPROTATION> Rotating group CH2CH32 by     119.2994215671455     
 GROUPROTATION> Rotating group O2CH2CH3 by     101.6149421095471     
Qu       4327 E=      -63.1801135178 steps=  268 RMS= 0.89020E-04 Markov E=    -67.56820147     t=      599.7
 GROUPROTATION> Rotating group NH2 by    -66.57685101302066     
 GROUPROTATION> Rotating group CH2CH31 by     163.9335299419572     
 GROUPROTATION> Rotating group 2CH2CH3 by    -27.65861437873770     
 GROUPROTATION> Rotating group O2CH2CH3 by    -147.5458044438844     
Qu       4328 E=      -63.4218534500 steps=  272 RMS= 0.61651E-04 Markov E=    -63.18011352     t=      599.9
 GROUPROTATION> Rotating group O2CH2CH3 by     127.3834333057306     
Qu       4329 E=      -65.4411448268 steps=  243 RMS= 0.99297E-04 Markov E=    -63.42185345     t=      600.0
 GROUPROTATION> Rotating group COO by    -73.47858493297123     
 GROUPROTATION> Rotating group NH2 by    -14.40876262131169     
 GROUPROTATION> Rotating group 2CH2CH3 by    -71.36498947501669     
 GROUPROTATION> Rotating group O2CH2CH3 by    -41.70202061996044     
Qu       4330 E=      -66.7417251667 steps=  232 RMS= 0.86867E-04 Markov E=    -65.44114483     t=      600.1
 GROUPROTATION> Rotating group COO by    -124.2643093735717     
Qu       4331 E=      -66.7417245649 steps=  205 RMS= 0.59617E-04 Markov E=    -66.74172517     t=      600.3
 GROUPROTATION> Rotating group COO by    -34.22365186183415     
 GROUPROTATION> Rotating group NH2 by    -20.53864713456875     
Qu       4332 E=      -66.7417238258 steps=  192 RMS= 0.87622E-04 Markov E=    -66.74172456     t=      600.4
 GROUPROTATION> Rotating group COO by     52.71681743421107     
 GROUPROTATION> Rotating group NH2 by    -175.7443645154987     
 GROUPROTATION> Rotating group AMIDE by     123.3358679533419     
 GROUPROTATION> Rotating group O2CH2CH3 by     104.2646218323296     
Qu       4333 E=      -62.4478551600 steps=  292 RMS= 0.56985E-04 Markov E=    -66.74172383     t=      600.5
 GROUPROTATION> Rotating group AMIDE by     10.82472874036022     
Qu       4334 E=      -62.4478551555 steps=  214 RMS= 0.30127E-04 Markov E=    -62.44785516     t=      600.6
 GROUPROTATION> Rotating group COO by     177.2975907970213     
 GROUPROTATION> Rotating group CH2CH31 by    -177.5532048489775     
Qu       4335 E=      -63.4042065963 steps=  241 RMS= 0.57909E-04 Markov E=    -62.44785516     t=      600.8
Qu       4336 E=      -63.4042065963 steps=    0 RMS= 0.57909E-04 Markov E=    -63.40420660     t=      600.8
 GROUPROTATION> Rotating group COO by    -61.06934063189524     
 GROUPROTATION> Rotating group AMIDE by     78.10727601328121     
 GROUPROTATION> Rotating group CH2CH31 by    -129.8612575478080     
Qu       4337 E=      -60.9334611237 steps=  274 RMS= 0.65484E-04 Markov E=    -63.40420660     t=      600.9
 GROUPROTATION> Rotating group CH2CH31 by     83.63217890503935     
 GROUPROTATION> Rotating group CH2CH32 by    -164.5311848887373     
 GROUPROTATION> Rotating group 2CH2CH3 by     119.6961423305271     
Qu       4338 E=      -59.9170494138 steps=  269 RMS= 0.74259E-04 Markov E=    -63.40420660     t=      601.1
 GROUPROTATION> Rotating group COO by   -0.3702187412539160     
 GROUPROTATION> Rotating group NH2 by     66.32675224318508     
 GROUPROTATION> Rotating group CH2CH32 by     1.431305465658150     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.2007473389408     
Qu       4339 E=      -62.4780014800 steps=  281 RMS= 0.44490E-04 Markov E=    -63.40420660     t=      601.2
 GROUPROTATION> Rotating group COO by     87.24342203423673     
 GROUPROTATION> Rotating group CH2CH32 by     78.94059957288650     
Qu       4340 E=      -60.0198778690 steps=  234 RMS= 0.56840E-04 Markov E=    -62.47800148     t=      601.4
 GROUPROTATION> Rotating group NH2 by    -110.5855410672454     
 GROUPROTATION> Rotating group AMIDE by    -24.56310367001120     
 GROUPROTATION> Rotating group CH2CH32 by     23.98151523808631     
Qu       4341 E=      -58.8882908886 steps=  221 RMS= 0.79003E-04 Markov E=    -60.01987787     t=      601.5
 GROUPROTATION> Rotating group AMIDE by     35.30256766977129     
 GROUPROTATION> Rotating group CH2CH31 by     46.61019679321208     
Qu       4342 E=      -58.8882909043 steps=  235 RMS= 0.78286E-04 Markov E=    -58.88829089     t=      601.6
 GROUPROTATION> Rotating group NH2 by    -32.13324455411851     
 GROUPROTATION> Rotating group CH2CH31 by    -72.94534790467678     
 GROUPROTATION> Rotating group CH2CH32 by     25.32502722346720     
 GROUPROTATION> Rotating group O2CH2CH3 by    -58.51854284935553     
Qu       4343 E=      -58.8050200974 steps=  285 RMS= 0.99166E-04 Markov E=    -58.88829090     t=      601.8
 GROUPROTATION> Rotating group COO by     148.7044363913260     
 GROUPROTATION> Rotating group CH2CH32 by    -44.15835396362761     
 GROUPROTATION> Rotating group O2CH2CH3 by     148.6613636746684     
Qu       4344 E=      -54.1238247588 steps=  223 RMS= 0.87432E-04 Markov E=    -58.80502010     t=      601.9
 GROUPROTATION> Rotating group COO by     104.9766690932624     
 GROUPROTATION> Rotating group NH2 by     176.2543979350463     
 GROUPROTATION> Rotating group AMIDE by     158.3654974521452     
Qu       4345 E=      -62.8242394830 steps=  238 RMS= 0.54332E-04 Markov E=    -58.80502010     t=      602.0
 GROUPROTATION> Rotating group COO by    -62.85778276040485     
 GROUPROTATION> Rotating group NH2 by     159.9821277890606     
 GROUPROTATION> Rotating group 2CH2CH3 by     17.56004421761850     
Qu       4346 E=      -62.5174141800 steps=  224 RMS= 0.90031E-04 Markov E=    -62.82423948     t=      602.2
 GROUPROTATION> Rotating group COO by     140.1065102616283     
 GROUPROTATION> Rotating group CH2CH32 by    -171.9955106777697     
Qu       4347 E=      -64.1190719215 steps=  230 RMS= 0.92334E-04 Markov E=    -62.51741418     t=      602.3
 GROUPROTATION> Rotating group CH2CH32 by    -80.27368516473166     
Qu       4348 E=      -64.1190719216 steps=  249 RMS= 0.86982E-04 Markov E=    -64.11907192     t=      602.4
 GROUPROTATION> Rotating group NH2 by     148.7140431330814     
 GROUPROTATION> Rotating group AMIDE by     134.4932240222134     
 GROUPROTATION> Rotating group CH2CH31 by    -154.0191824866247     
 GROUPROTATION> Rotating group 2CH2CH3 by    -175.9427911642258     
Qu       4349 E=      -62.5213321780 steps=  283 RMS= 0.51727E-04 Markov E=    -64.11907192     t=      602.6
 GROUPROTATION> Rotating group CH2CH31 by    -179.7514852939386     
 GROUPROTATION> Rotating group CH2CH32 by    -157.6629752533444     
 GROUPROTATION> Rotating group O2CH2CH3 by    -85.86274432234694     
Qu       4350 E=      -61.6618758696 steps=  300 RMS= 0.58192E-04 Markov E=    -64.11907192     t=      602.8
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     20.11851826391776     
 GROUPROTATION> Rotating group NH2 by    -136.8014652735528     
 GROUPROTATION> Rotating group AMIDE by    -25.47190030746086     
 GROUPROTATION> Rotating group CH2CH32 by    -96.49908641710361     
Qu       4351 E=      -64.7664093672 steps=  217 RMS= 0.56307E-04 Markov E=    -61.66187587     t=      602.9
 GROUPROTATION> Rotating group AMIDE by    -17.60432280538440     
 GROUPROTATION> Rotating group CH2CH31 by     73.10757751348004     
Qu       4352 E=      -64.7664093620 steps=  250 RMS= 0.72587E-04 Markov E=    -64.76640937     t=      603.0
 GROUPROTATION> Rotating group CH2CH31 by     58.26207927671283     
Qu       4353 E=      -64.7664093668 steps=  256 RMS= 0.89799E-04 Markov E=    -64.76640936     t=      603.2
 GROUPROTATION> Rotating group COO by     160.0022075795170     
 GROUPROTATION> Rotating group NH2 by     125.1196346500323     
 GROUPROTATION> Rotating group CH2CH31 by    -81.35309413659908     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.1791698692754     
Qu       4354 E=      -58.0526796346 steps=  217 RMS= 0.39475E-04 Markov E=    -64.76640937     t=      603.3
 GROUPROTATION> Rotating group AMIDE by     130.8271619236569     
 GROUPROTATION> Rotating group CH2CH32 by    -34.81081973055583     
 GROUPROTATION> Rotating group 2CH2CH3 by     128.2640497420482     
Qu       4355 E=      -66.4590481312 steps=  271 RMS= 0.89973E-04 Markov E=    -64.76640937     t=      603.4
 GROUPROTATION> Rotating group NH2 by     128.5852256884264     
 GROUPROTATION> Rotating group CH2CH31 by     14.51637463358157     
Qu       4356 E=      -66.0157141000 steps=  226 RMS= 0.67608E-04 Markov E=    -66.45904813     t=      603.6
 GROUPROTATION> Rotating group NH2 by    -17.70074984237596     
 GROUPROTATION> Rotating group CH2CH31 by    -53.17695951930813     
 GROUPROTATION> Rotating group CH2CH32 by     173.3036547047213     
Qu       4357 E=      -66.3446719138 steps=  236 RMS= 0.53404E-04 Markov E=    -66.01571410     t=      603.7
 GROUPROTATION> Rotating group NH2 by     120.5185896089248     
 GROUPROTATION> Rotating group AMIDE by    -170.6910308252417     
 GROUPROTATION> Rotating group CH2CH32 by    -80.23066710121601     
Qu       4358 E=      -63.0033170764 steps=  230 RMS= 0.98638E-04 Markov E=    -66.34467191     t=      603.8
 GROUPROTATION> Rotating group COO by    -155.8316685725593     
 GROUPROTATION> Rotating group AMIDE by     147.4656001489890     
 GROUPROTATION> Rotating group CH2CH32 by     114.0961691476598     
 GROUPROTATION> Rotating group O2CH2CH3 by     32.10896165019547     
Qu       4359 E=      -65.2587015832 steps=  251 RMS= 0.99510E-04 Markov E=    -66.34467191     t=      604.0
 GROUPROTATION> Rotating group COO by     130.4063370878299     
 GROUPROTATION> Rotating group NH2 by     106.6631664739779     
 GROUPROTATION> Rotating group CH2CH32 by     101.4089682710510     
 GROUPROTATION> Rotating group 2CH2CH3 by     116.3557203481379     
Qu       4360 E=      -65.2742609591 steps=  265 RMS= 0.25451E-04 Markov E=    -66.34467191     t=      604.1
 GROUPROTATION> Rotating group NH2 by     105.7073952027648     
 GROUPROTATION> Rotating group CH2CH31 by    -56.89508398012251     
Qu       4361 E=      -65.8033264333 steps=  229 RMS= 0.59131E-04 Markov E=    -65.27426096     t=      604.3
 GROUPROTATION> Rotating group COO by    -161.5740732948015     
 GROUPROTATION> Rotating group CH2CH31 by     118.3737126821265     
 GROUPROTATION> Rotating group CH2CH32 by    -75.31903797339960     
Qu       4362 E=      -67.3979669774 steps=  219 RMS= 0.87744E-04 Markov E=    -65.80332643     t=      604.4
 GROUPROTATION> Rotating group AMIDE by    -40.28398983256395     
Qu       4363 E=      -67.3979669989 steps=  233 RMS= 0.84024E-05 Markov E=    -67.39796698     t=      604.5
 GROUPROTATION> Rotating group AMIDE by    -138.6196491249286     
 GROUPROTATION> Rotating group CH2CH31 by     2.436623750536313     
Qu       4364 E=      -64.9372024710 steps=  219 RMS= 0.88186E-04 Markov E=    -67.39796700     t=      604.6
 GROUPROTATION> Rotating group NH2 by    -150.6482146319251     
 GROUPROTATION> Rotating group CH2CH32 by    -175.7266818932702     
Qu       4365 E=      -65.6751635596 steps=  235 RMS= 0.81938E-04 Markov E=    -67.39796700     t=      604.8
 GROUPROTATION> Rotating group COO by     38.07769703437455     
 GROUPROTATION> Rotating group NH2 by     66.10376567908629     
 GROUPROTATION> Rotating group CH2CH32 by    -73.69615876694269     
Qu       4366 E=      -66.2258630992 steps=  238 RMS= 0.67146E-04 Markov E=    -67.39796700     t=      604.9
 GROUPROTATION> Rotating group COO by     113.8361498725237     
 GROUPROTATION> Rotating group NH2 by     140.9570401544183     
 GROUPROTATION> Rotating group AMIDE by     17.54623388235284     
 GROUPROTATION> Rotating group CH2CH31 by     59.43978991327162     
 GROUPROTATION> Rotating group CH2CH32 by     79.30357087753504     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.66156377936991     
Qu       4367 E=      -65.6639971204 steps=  245 RMS= 0.80194E-04 Markov E=    -67.39796700     t=      605.0
 GROUPROTATION> Rotating group COO by     144.1108026872013     
 GROUPROTATION> Rotating group NH2 by     130.9195112256181     
 GROUPROTATION> Rotating group CH2CH32 by     65.67743052077543     
Qu       4368 E=      -65.6639971193 steps=  268 RMS= 0.37631E-04 Markov E=    -67.39796700     t=      605.2
 GROUPROTATION> Rotating group CH2CH32 by     86.73195200082218     
Qu       4369 E=      -66.2258627456 steps=  220 RMS= 0.30437E-04 Markov E=    -65.66399712     t=      605.3
 GROUPROTATION> Rotating group COO by     91.58351179559504     
 GROUPROTATION> Rotating group AMIDE by     81.19637799460661     
 GROUPROTATION> Rotating group CH2CH31 by     51.25742947386006     
Qu       4370 E=      -66.2258630992 steps=  289 RMS= 0.76409E-04 Markov E=    -66.22586275     t=      605.5
 GROUPROTATION> Rotating group COO by    -34.97934388672479     
 GROUPROTATION> Rotating group AMIDE by    -106.4600201217176     
 GROUPROTATION> Rotating group CH2CH31 by     30.35927548274494     
 GROUPROTATION> Rotating group CH2CH32 by     5.929997618596206     
Qu       4371 E=      -64.5721515733 steps=  245 RMS= 0.93218E-04 Markov E=    -66.22586310     t=      605.6
 GROUPROTATION> Rotating group NH2 by     114.5958400479211     
 GROUPROTATION> Rotating group O2CH2CH3 by     30.54757890486193     
Qu       4372 E=      -63.4042065962 steps=  238 RMS= 0.68424E-04 Markov E=    -64.57215157     t=      605.7
 GROUPROTATION> Rotating group AMIDE by    -174.2769463839638     
 GROUPROTATION> Rotating group 2CH2CH3 by    -37.16874524021545     
Qu       4373 E=      -66.2258630991 steps=  263 RMS= 0.75008E-04 Markov E=    -64.57215157     t=      605.9
 GROUPROTATION> Rotating group COO by    -29.96220664760635     
 GROUPROTATION> Rotating group NH2 by     76.11862064714026     
 GROUPROTATION> Rotating group CH2CH31 by     81.60832540525780     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.7137184706331     
Qu       4374 E=      -62.6787096207 steps=  219 RMS= 0.89556E-04 Markov E=    -66.22586310     t=      606.0
 GROUPROTATION> Rotating group COO by    -36.92811704864713     
 GROUPROTATION> Rotating group CH2CH31 by     131.6334504640073     
 GROUPROTATION> Rotating group CH2CH32 by     21.65968585540703     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.95787581849081     
Qu       4375 E=      -66.7417251186 steps=  250 RMS= 0.89250E-04 Markov E=    -66.22586310     t=      606.1
 GROUPROTATION> Rotating group AMIDE by    -95.10173380324301     
 GROUPROTATION> Rotating group CH2CH31 by     72.73721619822534     
 GROUPROTATION> Rotating group CH2CH32 by    -144.4332179140200     
Qu       4376 E=      -65.3106668091 steps=  260 RMS= 0.95281E-04 Markov E=    -66.74172512     t=      606.3
 GROUPROTATION> Rotating group COO by    -104.7078877183241     
 GROUPROTATION> Rotating group NH2 by     1.524961455691294     
 GROUPROTATION> Rotating group CH2CH32 by    -10.95485125592367     
Qu       4377 E=      -66.7417248884 steps=  236 RMS= 0.27700E-04 Markov E=    -66.74172512     t=      606.4
 GROUPROTATION> Rotating group COO by     101.0355938810344     
 GROUPROTATION> Rotating group AMIDE by     76.08218268459868     
 GROUPROTATION> Rotating group CH2CH32 by    -176.9668260641562     
 GROUPROTATION> Rotating group 2CH2CH3 by    -24.88897902996484     
Qu       4378 E=      -67.7948994179 steps=  311 RMS= 0.68038E-04 Markov E=    -66.74172489     t=      606.6
 GROUPROTATION> Rotating group COO by     111.5299773709556     
 GROUPROTATION> Rotating group NH2 by     51.27415637308993     
 GROUPROTATION> Rotating group AMIDE by    -90.83144111379326     
 GROUPROTATION> Rotating group CH2CH32 by    -103.9855368908029     
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.17117233645656     
Qu       4379 E=      -63.0002976914 steps=  284 RMS= 0.60165E-04 Markov E=    -67.79489942     t=      606.8
 GROUPROTATION> Rotating group COO by     77.36894612731655     
 GROUPROTATION> Rotating group CH2CH31 by     160.2664424408045     
Qu       4380 E=      -67.0188036996 steps=  241 RMS= 0.27643E-04 Markov E=    -67.79489942     t=      606.9
 GROUPROTATION> Rotating group COO by     153.6685435618580     
 GROUPROTATION> Rotating group AMIDE by     43.07456188464594     
 GROUPROTATION> Rotating group CH2CH32 by     100.3860574509943     
Qu       4381 E=      -64.3637530326 steps=  236 RMS= 0.96736E-04 Markov E=    -67.01880370     t=      607.0
 GROUPROTATION> Rotating group NH2 by    -126.7312342808844     
 GROUPROTATION> Rotating group CH2CH31 by     156.1599937239797     
 GROUPROTATION> Rotating group CH2CH32 by    -149.6559451652275     
Qu       4382 E=      -66.7792600428 steps=  245 RMS= 0.67873E-04 Markov E=    -64.36375303     t=      607.2
 GROUPROTATION> Rotating group NH2 by     102.5958598671695     
 GROUPROTATION> Rotating group AMIDE by     131.6258115095568     
Qu       4383 E=      -66.3446716620 steps=  253 RMS= 0.58190E-04 Markov E=    -66.77926004     t=      607.3
 GROUPROTATION> Rotating group COO by    -16.08878766278192     
 GROUPROTATION> Rotating group CH2CH31 by     88.38215134909440     
Qu       4384 E=      -64.5452267862 steps=  254 RMS= 0.84807E-04 Markov E=    -66.34467166     t=      607.5
 GROUPROTATION> Rotating group COO by    -81.83625864749082     
 GROUPROTATION> Rotating group CH2CH32 by    -10.18987473156566     
Qu       4385 E=      -64.5452267559 steps=  224 RMS= 0.64801E-04 Markov E=    -64.54522679     t=      607.6
 GROUPROTATION> Rotating group NH2 by     143.2269804493281     
 GROUPROTATION> Rotating group CH2CH31 by     20.26539797087896     
 GROUPROTATION> Rotating group CH2CH32 by    -148.2420642724492     
Qu       4386 E=      -66.0781738833 steps=  252 RMS= 0.66927E-04 Markov E=    -64.54522676     t=      607.7
 GROUPROTATION> Rotating group COO by     7.492309990609582     
 GROUPROTATION> Rotating group NH2 by    -159.1386467015808     
 GROUPROTATION> Rotating group AMIDE by    -41.18182786766307     
 GROUPROTATION> Rotating group 2CH2CH3 by     13.63851308405082     
Qu       4387 E=      -66.7417248878 steps=  236 RMS= 0.39931E-04 Markov E=    -66.07817388     t=      607.9
 GROUPROTATION> Rotating group COO by     138.5327016555354     
 GROUPROTATION> Rotating group NH2 by     66.95534503342327     
 GROUPROTATION> Rotating group CH2CH32 by    -13.55748295539448     
 GROUPROTATION> Rotating group 2CH2CH3 by    -83.68703375608918     
Qu       4388 E=      -66.0781742160 steps=  321 RMS= 0.97262E-04 Markov E=    -66.74172489     t=      608.0
 GROUPROTATION> Rotating group CH2CH32 by     79.07795958579378     
Qu       4389 E=      -63.8951909920 steps=  265 RMS= 0.54599E-04 Markov E=    -66.07817422     t=      608.2
 GROUPROTATION> Rotating group NH2 by    -58.74618344433794     
 GROUPROTATION> Rotating group AMIDE by    -143.3855169547589     
Qu       4390 E=      -62.4525223843 steps=  235 RMS= 0.46423E-04 Markov E=    -63.89519099     t=      608.3
 GROUPROTATION> Rotating group COO by    -68.80672407692083     
 GROUPROTATION> Rotating group NH2 by     56.69043870278627     
Qu       4391 E=      -64.9409662738 steps=  271 RMS= 0.81899E-04 Markov E=    -63.89519099     t=      608.5
 GROUPROTATION> Rotating group AMIDE by     79.86711655070425     
 GROUPROTATION> Rotating group CH2CH31 by     99.00083121650708     
 GROUPROTATION> Rotating group CH2CH32 by     12.01731638922944     
Qu       4392 E=      -66.9138847704 steps=  280 RMS= 0.65582E-04 Markov E=    -64.94096627     t=      608.6
 GROUPROTATION> Rotating group COO by    -63.35484662542090     
 GROUPROTATION> Rotating group NH2 by    -142.0677971165582     
 GROUPROTATION> Rotating group AMIDE by     146.4668305748599     
 GROUPROTATION> Rotating group CH2CH31 by    -105.9290822925489     
 GROUPROTATION> Rotating group CH2CH32 by    -77.16106073719885     
 GROUPROTATION> Rotating group 2CH2CH3 by     51.75599138980126     
Qu       4393 E=      -63.8848405133 steps=  294 RMS= 0.50377E-04 Markov E=    -66.91388477     t=      608.8
 GROUPROTATION> Rotating group NH2 by     23.65273326190067     
 GROUPROTATION> Rotating group CH2CH32 by     169.3635840916230     
Qu       4394 E=      -67.5682017809 steps=  234 RMS= 0.35331E-04 Markov E=    -66.91388477     t=      608.9
 GROUPROTATION> Rotating group COO by    -28.99568842946406     
 GROUPROTATION> Rotating group NH2 by     130.3197411369874     
 GROUPROTATION> Rotating group CH2CH32 by     123.8538945795908     
Qu       4395 E=      -64.6215807037 steps=  226 RMS= 0.81562E-04 Markov E=    -67.56820178     t=      609.1
 GROUPROTATION> Rotating group COO by    -60.76333851137660     
 GROUPROTATION> Rotating group NH2 by     177.4995876504841     
 GROUPROTATION> Rotating group AMIDE by    -38.05712265428497     
 GROUPROTATION> Rotating group CH2CH31 by    -79.21256887423522     
 GROUPROTATION> Rotating group 2CH2CH3 by     93.59300708809374     
Qu       4396 E=      -64.6814488866 steps=  312 RMS= 0.50044E-04 Markov E=    -67.56820178     t=      609.2
 GROUPROTATION> Rotating group AMIDE by    -98.21903146532424     
 GROUPROTATION> Rotating group CH2CH32 by    -122.4858588317083     
Qu       4397 E=      -60.4264615271 steps=  272 RMS= 0.81433E-04 Markov E=    -64.68144889     t=      609.4
 GROUPROTATION> Rotating group NH2 by     41.64527293854785     
 GROUPROTATION> Rotating group CH2CH31 by     20.33500318734343     
Qu       4398 E=      -64.6814485605 steps=  189 RMS= 0.78231E-04 Markov E=    -64.68144889     t=      609.5
 GROUPROTATION> Rotating group COO by     25.71831597739862     
 GROUPROTATION> Rotating group 2CH2CH3 by     173.3138735719507     
Qu       4399 E=      -62.0213111459 steps=  279 RMS= 0.59733E-04 Markov E=    -64.68144856     t=      609.7
 GROUPROTATION> Rotating group COO by     61.64535275284015     
 GROUPROTATION> Rotating group NH2 by    -5.356385956053593     
 GROUPROTATION> Rotating group AMIDE by     4.111782814990024     
 GROUPROTATION> Rotating group CH2CH32 by     40.75554157463858     
Qu       4400 E=      -64.6814488839 steps=  218 RMS= 0.87708E-04 Markov E=    -64.68144856     t=      609.8
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     109.0189181995972     
 GROUPROTATION> Rotating group CH2CH31 by     68.76947542217918     
 GROUPROTATION> Rotating group CH2CH32 by     108.1561962127236     
Qu       4401 E=      -64.2130684992 steps=  246 RMS= 0.73530E-04 Markov E=    -64.68144888     t=      609.9
 GROUPROTATION> Rotating group COO by    -47.73947194223441     
 GROUPROTATION> Rotating group NH2 by    -36.74448047199734     
 GROUPROTATION> Rotating group CH2CH32 by    -114.6283047863309     
Qu       4402 E=      -65.8033266920 steps=  217 RMS= 0.72404E-04 Markov E=    -64.21306850     t=      610.1
 GROUPROTATION> Rotating group O2CH2CH3 by    -29.15706119827162     
Qu       4403 E=      -65.8033268993 steps=  226 RMS= 0.38938E-04 Markov E=    -65.80332669     t=      610.2
 GROUPROTATION> Rotating group COO by    -142.5443833397581     
 GROUPROTATION> Rotating group 2CH2CH3 by     19.51549867564213     
Qu       4404 E=      -65.8033262588 steps=  220 RMS= 0.73828E-04 Markov E=    -65.80332690     t=      610.3
 GROUPROTATION> Rotating group COO by     9.135792580300444     
 GROUPROTATION> Rotating group CH2CH31 by     81.98708068032468     
 GROUPROTATION> Rotating group O2CH2CH3 by    -50.88254587570600     
Qu       4405 E=      -67.5412845537 steps=  272 RMS= 0.64093E-04 Markov E=    -65.80332626     t=      610.5
 GROUPROTATION> Rotating group NH2 by    -38.46885125110502     
 GROUPROTATION> Rotating group CH2CH31 by    -168.6886151036682     
Qu       4406 E=      -67.5682013954 steps=  232 RMS= 0.70732E-04 Markov E=    -67.54128455     t=      610.6
 GROUPROTATION> Rotating group NH2 by     129.1884955560894     
 GROUPROTATION> Rotating group AMIDE by     134.7407117976617     
 GROUPROTATION> Rotating group 2CH2CH3 by    -4.540103624384559     
Qu       4407 E=      -65.3106659492 steps=  255 RMS= 0.96483E-04 Markov E=    -67.56820140     t=      610.7
 GROUPROTATION> Rotating group NH2 by    -29.49733640993690     
 GROUPROTATION> Rotating group CH2CH31 by     22.95400784390187     
 GROUPROTATION> Rotating group 2CH2CH3 by    -173.1122635191261     
Qu       4408 E=      -64.8377574388 steps=  278 RMS= 0.57506E-04 Markov E=    -67.56820140     t=      610.9
 GROUPROTATION> Rotating group COO by     164.6514235628072     
 GROUPROTATION> Rotating group NH2 by     68.65109428668053     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.259436924223994     
Qu       4409 E=      -64.1190718798 steps=  215 RMS= 0.54722E-04 Markov E=    -64.83775744     t=      611.0
 GROUPROTATION> Rotating group AMIDE by     74.27909228951656     
 GROUPROTATION> Rotating group 2CH2CH3 by     19.93529364989094     
Qu       4410 E=      -64.1190719234 steps=  260 RMS= 0.94064E-04 Markov E=    -64.11907188     t=      611.2
 GROUPROTATION> Rotating group COO by    -100.1711937816206     
 GROUPROTATION> Rotating group NH2 by     27.73805132527669     
 GROUPROTATION> Rotating group AMIDE by    -143.7520809277677     
Qu       4411 E=      -62.6403168385 steps=  225 RMS= 0.82346E-04 Markov E=    -64.11907192     t=      611.3
 GROUPROTATION> Rotating group COO by    -56.60611884679330     
 GROUPROTATION> Rotating group NH2 by    -15.33032655300946     
 GROUPROTATION> Rotating group 2CH2CH3 by    -56.88990646777047     
Qu       4412 E=      -63.0087597407 steps=  239 RMS= 0.45282E-04 Markov E=    -64.11907192     t=      611.4
 GROUPROTATION> Rotating group COO by     28.27187009850648     
 GROUPROTATION> Rotating group NH2 by     81.36267411286201     
 GROUPROTATION> Rotating group CH2CH31 by     141.9530693910503     
 GROUPROTATION> Rotating group CH2CH32 by     87.37594636534591     
Qu       4413 E=      -63.5883830539 steps=  266 RMS= 0.81564E-04 Markov E=    -63.00875974     t=      611.6
 GROUPROTATION> Rotating group NH2 by     18.02342377106453     
 GROUPROTATION> Rotating group CH2CH31 by    -157.6804247716256     
Qu       4414 E=      -61.7358417465 steps=  279 RMS= 0.85769E-04 Markov E=    -63.58838305     t=      611.7
 GROUPROTATION> Rotating group COO by     13.11081375834386     
 GROUPROTATION> Rotating group NH2 by    -68.89715636234767     
 GROUPROTATION> Rotating group AMIDE by    -11.67891547101452     
Qu       4415 E=      -64.2725710294 steps=  218 RMS= 0.95417E-04 Markov E=    -63.58838305     t=      611.9
 GROUPROTATION> Rotating group NH2 by     153.1529627848508     
 GROUPROTATION> Rotating group CH2CH32 by     129.4217322869789     
 GROUPROTATION> Rotating group O2CH2CH3 by    -125.7137861732724     
Qu       4416 E=      -54.3120805169 steps=  263 RMS= 0.58811E-04 Markov E=    -64.27257103     t=      612.0
 GROUPROTATION> Rotating group COO by    -127.7212570205791     
 GROUPROTATION> Rotating group NH2 by     171.7390874058830     
 GROUPROTATION> Rotating group CH2CH31 by     54.52283346300284     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.2526065253823     
Qu       4417 E=      -65.6751629762 steps=  234 RMS= 0.94136E-04 Markov E=    -64.27257103     t=      612.1
 GROUPROTATION> Rotating group COO by    -70.84913526185389     
 GROUPROTATION> Rotating group NH2 by    -110.3935683453195     
 GROUPROTATION> Rotating group O2CH2CH3 by    -76.88797176251040     
Qu       4418 E=      -66.0157137732 steps=  252 RMS= 0.80510E-04 Markov E=    -65.67516298     t=      612.3
 GROUPROTATION> Rotating group NH2 by     69.88336619433184     
 GROUPROTATION> Rotating group AMIDE by    -111.2373103161500     
 GROUPROTATION> Rotating group CH2CH31 by     59.21241718102343     
 GROUPROTATION> Rotating group CH2CH32 by    -41.83600659846207     
Qu       4419 E=      -64.2047010500 steps=  254 RMS= 0.82412E-04 Markov E=    -66.01571377     t=      612.4
 GROUPROTATION> Rotating group COO by    -99.42600171370810     
Qu       4420 E=      -66.0157140536 steps=  246 RMS= 0.40547E-04 Markov E=    -66.01571377     t=      612.6
 GROUPROTATION> Rotating group COO by     57.89526650225229     
 GROUPROTATION> Rotating group NH2 by    -51.65299965730599     
 GROUPROTATION> Rotating group AMIDE by     16.82326307632071     
 GROUPROTATION> Rotating group CH2CH31 by    -25.24236434972593     
Qu       4421 E=      -66.0157141010 steps=  230 RMS= 0.21869E-04 Markov E=    -66.01571405     t=      612.7
 GROUPROTATION> Rotating group NH2 by     125.4103953727625     
 GROUPROTATION> Rotating group AMIDE by    -166.5887780264005     
 GROUPROTATION> Rotating group CH2CH31 by     100.1851961585831     
Qu       4422 E=      -63.8848405130 steps=  223 RMS= 0.62933E-04 Markov E=    -66.01571410     t=      612.8
 GROUPROTATION> Rotating group COO by    -81.30204742930520     
 GROUPROTATION> Rotating group NH2 by     76.25062282515530     
 GROUPROTATION> Rotating group O2CH2CH3 by    -69.91036964627787     
Qu       4423 E=      -63.8570476795 steps=  297 RMS= 0.55217E-04 Markov E=    -66.01571410     t=      613.0
 GROUPROTATION> Rotating group COO by     87.64032457409789     
 GROUPROTATION> Rotating group NH2 by     116.3915968586342     
 GROUPROTATION> Rotating group CH2CH31 by     15.80464456402465     
 GROUPROTATION> Rotating group 2CH2CH3 by     125.4171066843369     
 GROUPROTATION> Rotating group O2CH2CH3 by     58.41400977952333     
Qu       4424 E=      -65.1726136669 steps=  278 RMS= 0.59856E-04 Markov E=    -66.01571410     t=      613.1
 GROUPROTATION> Rotating group CH2CH31 by     69.67276250101533     
 GROUPROTATION> Rotating group CH2CH32 by    -79.11934172516226     
Qu       4425 E=      -63.4210234715 steps=  219 RMS= 0.99998E-04 Markov E=    -65.17261367     t=      613.3
 GROUPROTATION> Rotating group COO by    -68.42797640132747     
 GROUPROTATION> Rotating group NH2 by     18.22617296413603     
 GROUPROTATION> Rotating group AMIDE by     164.4806720967045     
 GROUPROTATION> Rotating group CH2CH31 by     73.85261160888503     
 GROUPROTATION> Rotating group CH2CH32 by    -117.8004046450668     
Qu       4426 E=      -62.5213321779 steps=  281 RMS= 0.44275E-04 Markov E=    -65.17261367     t=      613.4
 GROUPROTATION> Rotating group COO by    -139.5778529022298     
 GROUPROTATION> Rotating group CH2CH32 by    -98.39849731849809     
 GROUPROTATION> Rotating group O2CH2CH3 by     28.01549010485850     
Qu       4427 E=      -60.4264608189 steps=  228 RMS= 0.30989E-04 Markov E=    -62.52133218     t=      613.6
 GROUPROTATION> Rotating group NH2 by    -35.18059309262016     
 GROUPROTATION> Rotating group CH2CH32 by    -41.89798152362307     
Qu       4428 E=      -62.5213321778 steps=  222 RMS= 0.59708E-04 Markov E=    -62.52133218     t=      613.7
 GROUPROTATION> Rotating group COO by     104.3738039194236     
 GROUPROTATION> Rotating group AMIDE by    -38.61497462672881     
 GROUPROTATION> Rotating group CH2CH31 by     130.3651501965479     
Qu       4429 E=      -62.4577730825 steps=  231 RMS= 0.78595E-04 Markov E=    -62.52133218     t=      613.8
 GROUPROTATION> Rotating group COO by    -2.789031782353895     
 GROUPROTATION> Rotating group 2CH2CH3 by    -139.2345272760399     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.2411698194210     
Qu       4430 E=      -56.3032012529 steps=  232 RMS= 0.97887E-04 Markov E=    -62.45777308     t=      613.9
 GROUPROTATION> Rotating group COO by     13.21085421980678     
 GROUPROTATION> Rotating group NH2 by     51.68305063980009     
 GROUPROTATION> Rotating group CH2CH31 by     27.52815845519153     
Qu       4431 E=      -62.4577732107 steps=  229 RMS= 0.89431E-04 Markov E=    -62.45777308     t=      614.1
 GROUPROTATION> Rotating group NH2 by     7.851550521130238     
 GROUPROTATION> Rotating group AMIDE by     31.90303112801741     
 GROUPROTATION> Rotating group CH2CH31 by    -13.37053485422661     
 GROUPROTATION> Rotating group O2CH2CH3 by    -43.15258517379262     
Qu       4432 E=      -64.0781692814 steps=  271 RMS= 0.56172E-04 Markov E=    -62.45777321     t=      614.2
 GROUPROTATION> Rotating group COO by     9.317785688283919     
 GROUPROTATION> Rotating group CH2CH31 by     163.4498861852472     
 GROUPROTATION> Rotating group CH2CH32 by    -110.4209075739427     
Qu       4433 E=      -61.2190371427 steps=  254 RMS= 0.85473E-04 Markov E=    -64.07816928     t=      614.4
 GROUPROTATION> Rotating group CH2CH31 by     59.28154143184275     
Qu       4434 E=      -64.0081644986 steps=  255 RMS= 0.89390E-04 Markov E=    -64.07816928     t=      614.5
 GROUPROTATION> Rotating group COO by     172.7542052996622     
 GROUPROTATION> Rotating group NH2 by     177.4060129314763     
 GROUPROTATION> Rotating group CH2CH31 by    -93.41965672018559     
 GROUPROTATION> Rotating group CH2CH32 by    -103.1396640991610     
 GROUPROTATION> Rotating group 2CH2CH3 by    -105.1483684775870     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.891489814020215     
Qu       4435 E=      -62.9120838746 steps=  296 RMS= 0.53283E-04 Markov E=    -64.07816928     t=      614.7
 GROUPROTATION> Rotating group COO by    -64.45496739922491     
 GROUPROTATION> Rotating group NH2 by    -78.02995564619864     
 GROUPROTATION> Rotating group CH2CH31 by     87.25079547062070     
 GROUPROTATION> Rotating group CH2CH32 by    -58.11053503111337     
 GROUPROTATION> Rotating group 2CH2CH3 by     57.65634081044277     
Qu       4436 E=      -64.5087491725 steps=  269 RMS= 0.91615E-04 Markov E=    -64.07816928     t=      614.8
 GROUPROTATION> Rotating group COO by    -36.86266381825916     
 GROUPROTATION> Rotating group AMIDE by     48.45483291225829     
 GROUPROTATION> Rotating group O2CH2CH3 by    -19.32315112837211     
Qu       4437 E=      -64.5087490846 steps=  228 RMS= 0.63354E-04 Markov E=    -64.50874917     t=      614.9
 GROUPROTATION> Rotating group COO by     151.5042886976717     
 GROUPROTATION> Rotating group NH2 by    -53.16743195483412     
 GROUPROTATION> Rotating group AMIDE by    -64.61340805489903     
 GROUPROTATION> Rotating group CH2CH31 by     56.39893468999941     
Qu       4438 E=      -64.5087495305 steps=  270 RMS= 0.55903E-04 Markov E=    -64.50874908     t=      615.1
 GROUPROTATION> Rotating group 2CH2CH3 by    -132.5765904762170     
Qu       4439 E=      -60.1513137154 steps=  240 RMS= 0.94522E-04 Markov E=    -64.50874953     t=      615.2
 GROUPROTATION> Rotating group COO by     41.15514831192145     
 GROUPROTATION> Rotating group NH2 by    -99.47095068101480     
 GROUPROTATION> Rotating group CH2CH31 by     120.1766447485310     
 GROUPROTATION> Rotating group 2CH2CH3 by    -155.1394181501470     
Qu       4440 E=      -54.3782097444 steps=  230 RMS= 0.45394E-04 Markov E=    -64.50874953     t=      615.4
 GROUPROTATION> Rotating group NH2 by     127.9160940641109     
 GROUPROTATION> Rotating group CH2CH31 by     76.64103651272622     
 GROUPROTATION> Rotating group CH2CH32 by    -79.94894034042218     
 GROUPROTATION> Rotating group 2CH2CH3 by     34.36849063484144     
Qu       4441 E=      -63.8848404780 steps=  251 RMS= 0.49923E-04 Markov E=    -64.50874953     t=      615.5
 GROUPROTATION> Rotating group COO by     144.8080836890606     
 GROUPROTATION> Rotating group NH2 by    -129.7436706648478     
 GROUPROTATION> Rotating group CH2CH31 by     123.8133372280966     
 GROUPROTATION> Rotating group CH2CH32 by    -72.61060876031105     
Qu       4442 E=      -65.3106665080 steps=  232 RMS= 0.40456E-04 Markov E=    -63.88484048     t=      615.6
 GROUPROTATION> Rotating group COO by    -123.2357763536368     
 GROUPROTATION> Rotating group CH2CH31 by    -143.4592836193367     
 GROUPROTATION> Rotating group CH2CH32 by    -87.16798342224514     
 GROUPROTATION> Rotating group 2CH2CH3 by    -54.02941801905049     
Qu       4443 E=      -63.0002980174 steps=  275 RMS= 0.94683E-04 Markov E=    -65.31066651     t=      615.8
 GROUPROTATION> Rotating group COO by    -43.26921758347627     
 GROUPROTATION> Rotating group NH2 by    -130.1661697478118     
Qu       4444 E=      -65.2139280886 steps=  207 RMS= 0.89373E-04 Markov E=    -65.31066651     t=      615.9
 GROUPROTATION> Rotating group COO by     128.2308594998937     
Qu       4445 E=      -65.2139289260 steps=  210 RMS= 0.74493E-04 Markov E=    -65.21392809     t=      616.0
 GROUPROTATION> Rotating group NH2 by     90.67756957677743     
 GROUPROTATION> Rotating group CH2CH31 by    -41.48834774288474     
 GROUPROTATION> Rotating group O2CH2CH3 by     112.0162985817955     
Qu       4446 E=      -63.6023667373 steps=  242 RMS= 0.47483E-04 Markov E=    -65.21392893     t=      616.1
 GROUPROTATION> Rotating group COO by    -66.42776339598410     
 GROUPROTATION> Rotating group CH2CH31 by     9.617395449120902     
 GROUPROTATION> Rotating group CH2CH32 by    -10.68060338668398     
 GROUPROTATION> Rotating group O2CH2CH3 by    -89.91359303712501     
Qu       4447 E=      -61.3818129200 steps=  248 RMS= 0.57137E-04 Markov E=    -65.21392893     t=      616.3
 GROUPROTATION> Rotating group NH2 by     72.11228044704119     
 GROUPROTATION> Rotating group AMIDE by    -71.33002211046968     
 GROUPROTATION> Rotating group 2CH2CH3 by     26.41240914735540     
Qu       4448 E=      -65.3106668091 steps=  265 RMS= 0.76126E-04 Markov E=    -65.21392893     t=      616.4
 GROUPROTATION> Rotating group COO by     4.019119808753668     
 GROUPROTATION> Rotating group NH2 by     64.07587626429770     
Qu       4449 E=      -65.3106666844 steps=  229 RMS= 0.58343E-04 Markov E=    -65.31066681     t=      616.6
 GROUPROTATION> Rotating group COO by     133.0349487670430     
 GROUPROTATION> Rotating group NH2 by    -140.9909254071011     
Qu       4450 E=      -65.2139283278 steps=  202 RMS= 0.78900E-04 Markov E=    -65.31066668     t=      616.7
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     85.50836165021768     
 GROUPROTATION> Rotating group CH2CH31 by    -74.67793050261385     
 GROUPROTATION> Rotating group 2CH2CH3 by   -0.5940145979552192     
Qu       4451 E=      -66.0634192570 steps=  234 RMS= 0.16759E-04 Markov E=    -65.21392833     t=      616.8
 GROUPROTATION> Rotating group COO by     172.5440529469157     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.3937102035949     
 GROUPROTATION> Rotating group O2CH2CH3 by    -77.20750485933726     
Qu       4452 E=      -63.5824020542 steps=  380 RMS= 0.56847E-04 Markov E=    -66.06341926     t=      617.0
 GROUPROTATION> Rotating group NH2 by    -20.02289775392625     
 GROUPROTATION> Rotating group CH2CH31 by     160.5972096473968     
 GROUPROTATION> Rotating group 2CH2CH3 by    -67.91801709821247     
 GROUPROTATION> Rotating group O2CH2CH3 by    -157.5309042324438     
Qu       4453 E=      -61.2422414375 steps=  248 RMS= 0.49969E-04 Markov E=    -66.06341926     t=      617.2
 GROUPROTATION> Rotating group AMIDE by    -68.58744425626223     
 GROUPROTATION> Rotating group CH2CH32 by    -151.2618339601234     
 GROUPROTATION> Rotating group 2CH2CH3 by     95.94344042035924     
Qu       4454 E=      -62.1009018660 steps=  241 RMS= 0.80454E-04 Markov E=    -61.24224144     t=      617.3
 GROUPROTATION> Rotating group COO by    -159.9604103142838     
 GROUPROTATION> Rotating group NH2 by    -93.38327635030547     
 GROUPROTATION> Rotating group AMIDE by    -103.3816189699178     
 GROUPROTATION> Rotating group O2CH2CH3 by     155.1556736404250     
Qu       4455 E=      -65.6778335388 steps=  312 RMS= 0.75992E-04 Markov E=    -62.10090187     t=      617.5
 GROUPROTATION> Rotating group COO by    -134.2409258207483     
 GROUPROTATION> Rotating group NH2 by     54.45097606144083     
Qu       4456 E=      -66.9138842744 steps=  205 RMS= 0.73852E-04 Markov E=    -65.67783354     t=      617.6
 GROUPROTATION> Rotating group COO by    -104.3822155626595     
Qu       4457 E=      -66.9138846078 steps=  217 RMS= 0.50877E-04 Markov E=    -66.91388427     t=      617.7
 GROUPROTATION> Rotating group NH2 by     4.634180205924325     
 GROUPROTATION> Rotating group AMIDE by     148.8033181564120     
Qu       4458 E=      -64.5501263972 steps=  242 RMS= 0.61842E-04 Markov E=    -66.91388461     t=      617.9
 GROUPROTATION> Rotating group NH2 by    -160.2882180080331     
 GROUPROTATION> Rotating group CH2CH31 by     104.4496175619397     
Qu       4459 E=      -65.6762869019 steps=  278 RMS= 0.56296E-04 Markov E=    -66.91388461     t=      618.0
 GROUPROTATION> Rotating group NH2 by     78.24226168774602     
 GROUPROTATION> Rotating group AMIDE by    -143.7078693130244     
 GROUPROTATION> Rotating group O2CH2CH3 by    -54.77086568146665     
Qu       4460 E=      -63.2649144003 steps=  261 RMS= 0.54862E-04 Markov E=    -65.67628690     t=      618.2
 GROUPROTATION> Rotating group COO by    -87.10719745728323     
 GROUPROTATION> Rotating group NH2 by     161.1756283079576     
 GROUPROTATION> Rotating group AMIDE by     157.7954406069080     
 GROUPROTATION> Rotating group CH2CH31 by     35.65539130330073     
Qu       4461 E=      -64.4009359387 steps=  228 RMS= 0.82485E-04 Markov E=    -65.67628690     t=      618.3
 GROUPROTATION> Rotating group COO by    -172.4911927841410     
 GROUPROTATION> Rotating group O2CH2CH3 by    -124.8508772885997     
Qu       4462 E=      -64.8018954035 steps=  229 RMS= 0.46141E-04 Markov E=    -65.67628690     t=      618.4
 GROUPROTATION> Rotating group CH2CH31 by     61.81799672156250     
 GROUPROTATION> Rotating group CH2CH32 by    -14.07513471646043     
 GROUPROTATION> Rotating group O2CH2CH3 by    -165.8123468015502     
Qu       4463 E=      -61.9783883938 steps=  270 RMS= 0.58861E-04 Markov E=    -65.67628690     t=      618.6
 GROUPROTATION> Rotating group O2CH2CH3 by    -13.70525014004989     
Qu       4464 E=      -61.9783883924 steps=  214 RMS= 0.84119E-04 Markov E=    -61.97838839     t=      618.7
 GROUPROTATION> Rotating group COO by    -130.3878876789345     
 GROUPROTATION> Rotating group NH2 by     73.85431301107113     
 GROUPROTATION> Rotating group AMIDE by     67.54037848233662     
 GROUPROTATION> Rotating group CH2CH31 by     116.3215776581910     
Qu       4465 E=      -65.3241900003 steps=  255 RMS= 0.42415E-04 Markov E=    -61.97838839     t=      618.8
 GROUPROTATION> Rotating group COO by     42.92280518285181     
 GROUPROTATION> Rotating group NH2 by    -79.45529700434342     
 GROUPROTATION> Rotating group CH2CH31 by     25.62470154710097     
 GROUPROTATION> Rotating group CH2CH32 by     114.7910541666879     
 GROUPROTATION> Rotating group O2CH2CH3 by     158.4701129892709     
Qu       4466 E=      -66.3207387400 steps=  278 RMS= 0.52889E-04 Markov E=    -65.32419000     t=      619.0
 GROUPROTATION> Rotating group COO by     34.79618433652818     
Qu       4467 E=      -66.3207386182 steps=  196 RMS= 0.40605E-04 Markov E=    -66.32073874     t=      619.1
 GROUPROTATION> Rotating group COO by     167.1680530264347     
 GROUPROTATION> Rotating group NH2 by    -2.316247667826232     
 GROUPROTATION> Rotating group CH2CH31 by    -149.5318674761798     
 GROUPROTATION> Rotating group O2CH2CH3 by    -140.6445698575008     
Qu       4468 E=      -64.6758860698 steps=  253 RMS= 0.74477E-04 Markov E=    -66.32073862     t=      619.2
 GROUPROTATION> Rotating group CH2CH31 by    -179.3315069453893     
 GROUPROTATION> Rotating group 2CH2CH3 by    -30.89411953032170     
Qu       4469 E=      -67.1538358033 steps=  284 RMS= 0.80901E-04 Markov E=    -66.32073862     t=      619.4
 GROUPROTATION> Rotating group COO by    -110.2851258387784     
 GROUPROTATION> Rotating group O2CH2CH3 by    -29.81544296824756     
Qu       4470 E=      -67.1538362129 steps=  245 RMS= 0.93646E-04 Markov E=    -67.15383580     t=      619.5
 GROUPROTATION> Rotating group COO by    -75.02864021597995     
 GROUPROTATION> Rotating group AMIDE by     154.5497563767288     
 GROUPROTATION> Rotating group CH2CH32 by    -27.29098524529122     
 GROUPROTATION> Rotating group O2CH2CH3 by    -45.96067185962859     
Qu       4471 E=      -64.9480479520 steps=  282 RMS= 0.91355E-04 Markov E=    -67.15383621     t=      619.7
 GROUPROTATION> Rotating group COO by     115.8724370712657     
 GROUPROTATION> Rotating group AMIDE by     42.68068366588972     
 GROUPROTATION> Rotating group CH2CH32 by     39.62909450075652     
Qu       4472 E=      -67.1538358032 steps=  251 RMS= 0.69068E-04 Markov E=    -67.15383621     t=      619.8
 GROUPROTATION> Rotating group COO by     9.893426735213270     
 GROUPROTATION> Rotating group NH2 by     84.93297850929156     
 GROUPROTATION> Rotating group AMIDE by     174.8329858240796     
Qu       4473 E=      -66.0634189750 steps=  211 RMS= 0.84457E-04 Markov E=    -67.15383580     t=      620.0
 GROUPROTATION> Rotating group COO by    -94.35982275551126     
 GROUPROTATION> Rotating group NH2 by     96.87180816379973     
 GROUPROTATION> Rotating group AMIDE by     81.53569178316201     
 GROUPROTATION> Rotating group CH2CH31 by    -158.1295114779333     
Qu       4474 E=      -67.5412848711 steps=  287 RMS= 0.46184E-04 Markov E=    -67.15383580     t=      620.1
 GROUPROTATION> Rotating group COO by     8.806897741746038     
 GROUPROTATION> Rotating group NH2 by    -145.8415872020640     
 GROUPROTATION> Rotating group 2CH2CH3 by    -87.46910723783678     
Qu       4475 E=      -64.8967909080 steps=  248 RMS= 0.68804E-04 Markov E=    -67.54128487     t=      620.3
 GROUPROTATION> Rotating group COO by    -109.7021725132268     
 GROUPROTATION> Rotating group AMIDE by     133.9384838369042     
 GROUPROTATION> Rotating group CH2CH31 by     56.33272954252709     
 GROUPROTATION> Rotating group O2CH2CH3 by     37.88977449479287     
Qu       4476 E=      -66.0634192486 steps=  282 RMS= 0.76962E-04 Markov E=    -67.54128487     t=      620.4
 GROUPROTATION> Rotating group COO by     151.9549577752146     
 GROUPROTATION> Rotating group NH2 by     84.16038904747842     
 GROUPROTATION> Rotating group O2CH2CH3 by     177.0560551766432     
Qu       4477 E=      -64.0034455373 steps=  216 RMS= 0.78235E-04 Markov E=    -67.54128487     t=      620.5
 GROUPROTATION> Rotating group CH2CH32 by    -56.61419092988885     
 GROUPROTATION> Rotating group 2CH2CH3 by     111.0539336583894     
Qu       4478 E=      -66.4827168952 steps=  257 RMS= 0.96854E-04 Markov E=    -67.54128487     t=      620.7
 GROUPROTATION> Rotating group COO by     84.07210881395497     
 GROUPROTATION> Rotating group NH2 by     142.8401606398007     
 GROUPROTATION> Rotating group CH2CH31 by    -115.1172276523303     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.2112282631121     
Qu       4479 E=      -63.0087597406 steps=  296 RMS= 0.45447E-04 Markov E=    -67.54128487     t=      620.9
 GROUPROTATION> Rotating group COO by     155.3897848201660     
 GROUPROTATION> Rotating group NH2 by     70.27964888565965     
 GROUPROTATION> Rotating group CH2CH31 by     136.5980912545093     
Qu       4480 E=      -67.7948991694 steps=  228 RMS= 0.86777E-04 Markov E=    -67.54128487     t=      621.0
 GROUPROTATION> Rotating group NH2 by     10.44604352563574     
 GROUPROTATION> Rotating group AMIDE by     49.22008465163693     
 GROUPROTATION> Rotating group CH2CH31 by    -140.6850075018431     
 GROUPROTATION> Rotating group O2CH2CH3 by     41.21878380019523     
Qu       4481 E=      -67.1212038739 steps=  244 RMS= 0.26922E-04 Markov E=    -67.79489917     t=      621.1
 GROUPROTATION> Rotating group COO by    -164.8103948871551     
 GROUPROTATION> Rotating group CH2CH31 by    -38.54201658205147     
Qu       4482 E=      -67.1212040984 steps=  226 RMS= 0.57941E-04 Markov E=    -67.12120387     t=      621.2
 GROUPROTATION> Rotating group COO by     151.2118170595461     
 GROUPROTATION> Rotating group NH2 by     121.5874966631888     
 GROUPROTATION> Rotating group AMIDE by     91.21111588463008     
 GROUPROTATION> Rotating group CH2CH31 by    -112.4937442155906     
 GROUPROTATION> Rotating group 2CH2CH3 by    -41.91120354446059     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.88219782113214     
Qu       4483 E=      -62.4577732108 steps=  270 RMS= 0.92479E-04 Markov E=    -67.12120410     t=      621.4
 GROUPROTATION> Rotating group COO by    -126.0368677373830     
 GROUPROTATION> Rotating group NH2 by    -139.5607307102684     
 GROUPROTATION> Rotating group AMIDE by     179.4017595153796     
 GROUPROTATION> Rotating group CH2CH32 by    -148.8397320539545     
 GROUPROTATION> Rotating group O2CH2CH3 by     107.5258159548499     
Qu       4484 E=      -64.9372019161 steps=  261 RMS= 0.43584E-04 Markov E=    -67.12120410     t=      621.5
 GROUPROTATION> Rotating group COO by     133.8691647120053     
 GROUPROTATION> Rotating group NH2 by    -107.5157253051129     
 GROUPROTATION> Rotating group AMIDE by    -111.2648893567702     
 GROUPROTATION> Rotating group CH2CH31 by     18.71070835841044     
Qu       4485 E=      -65.1370373846 steps=  237 RMS= 0.86393E-04 Markov E=    -67.12120410     t=      621.7
Qu       4486 E=      -67.1212040984 steps=    0 RMS= 0.57941E-04 Markov E=    -67.12120410     t=      621.7
 GROUPROTATION> Rotating group COO by    -15.31770597211471     
 GROUPROTATION> Rotating group NH2 by     35.15365649526846     
 GROUPROTATION> Rotating group CH2CH31 by     165.3221646842065     
 GROUPROTATION> Rotating group CH2CH32 by     56.96672726240499     
Qu       4487 E=      -66.7417251673 steps=  255 RMS= 0.37396E-04 Markov E=    -67.12120410     t=      621.8
 GROUPROTATION> Rotating group NH2 by    -1.731434269387040     
 GROUPROTATION> Rotating group CH2CH32 by     9.284183604964262     
 GROUPROTATION> Rotating group 2CH2CH3 by     60.88288625194804     
 GROUPROTATION> Rotating group O2CH2CH3 by    -4.431236284883031     
Qu       4488 E=      -66.7417251648 steps=  250 RMS= 0.90399E-04 Markov E=    -66.74172517     t=      622.0
 GROUPROTATION> Rotating group NH2 by     50.97539548257842     
 GROUPROTATION> Rotating group CH2CH32 by    -21.72399514295747     
 GROUPROTATION> Rotating group 2CH2CH3 by     149.3513298098522     
Qu       4489 E=      -65.4411448281 steps=  271 RMS= 0.83737E-04 Markov E=    -66.74172516     t=      622.1
 GROUPROTATION> Rotating group COO by    -64.70440897822272     
 GROUPROTATION> Rotating group AMIDE by    -126.9972536556917     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.5186588017160     
Qu       4490 E=      -63.6088828275 steps=  292 RMS= 0.69227E-04 Markov E=    -66.74172516     t=      622.3
 GROUPROTATION> Rotating group COO by    -86.56333080077778     
 GROUPROTATION> Rotating group AMIDE by    -42.47226017761632     
 GROUPROTATION> Rotating group CH2CH32 by    -57.45718760434566     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.3826973942387     
Qu       4491 E=      -62.6524434115 steps=  250 RMS= 0.83186E-04 Markov E=    -66.74172516     t=      622.4
 GROUPROTATION> Rotating group COO by    -7.669846902210882     
 GROUPROTATION> Rotating group CH2CH31 by    -168.0923581869014     
 GROUPROTATION> Rotating group 2CH2CH3 by     103.1379265999060     
Qu       4492 E=      -63.8456975037 steps=  247 RMS= 0.59897E-04 Markov E=    -66.74172516     t=      622.5
 GROUPROTATION> Rotating group COO by     102.3252007027705     
 GROUPROTATION> Rotating group NH2 by    -23.69978954585489     
 GROUPROTATION> Rotating group O2CH2CH3 by     164.9633999871362     
Qu       4493 E=      -63.9949487083 steps=  274 RMS= 0.95169E-04 Markov E=    -66.74172516     t=      622.7
 GROUPROTATION> Rotating group COO by     129.5280608677503     
 GROUPROTATION> Rotating group NH2 by     58.40417418868088     
 GROUPROTATION> Rotating group AMIDE by     38.21825568511213     
 GROUPROTATION> Rotating group O2CH2CH3 by    -161.6736602231394     
Qu       4494 E=      -63.9949487073 steps=  246 RMS= 0.92466E-04 Markov E=    -66.74172516     t=      622.8
 GROUPROTATION> Rotating group NH2 by    -67.89304106320299     
 GROUPROTATION> Rotating group CH2CH32 by    -127.0832630124086     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.92692515152714     
Qu       4495 E=      -68.3789792746 steps=  238 RMS= 0.75643E-04 Markov E=    -66.74172516     t=      623.0
 GROUPROTATION> Rotating group COO by     133.9393111452958     
Qu       4496 E=      -68.3789789375 steps=  220 RMS= 0.63694E-04 Markov E=    -68.37897927     t=      623.1
 GROUPROTATION> Rotating group COO by    -74.40693716893165     
 GROUPROTATION> Rotating group NH2 by     73.85360966510638     
 GROUPROTATION> Rotating group AMIDE by    -11.60734605045255     
 GROUPROTATION> Rotating group CH2CH31 by     152.7411350156049     
 GROUPROTATION> Rotating group 2CH2CH3 by     110.3288110802383     
 GROUPROTATION> Rotating group O2CH2CH3 by    -125.4475195705971     
Qu       4497 E=      -61.6245370755 steps=  232 RMS= 0.99011E-04 Markov E=    -68.37897894     t=      623.2
 GROUPROTATION> Rotating group NH2 by     75.92982027029308     
 GROUPROTATION> Rotating group AMIDE by    -32.36182083392984     
 GROUPROTATION> Rotating group CH2CH31 by     86.57585748756742     
 GROUPROTATION> Rotating group CH2CH32 by    -134.3962569682797     
Qu       4498 E=      -66.9138841456 steps=  247 RMS= 0.66908E-04 Markov E=    -68.37897894     t=      623.4
 GROUPROTATION> Rotating group NH2 by    -108.6821124050017     
Qu       4499 E=      -65.6778330654 steps=  217 RMS= 0.89667E-04 Markov E=    -66.91388415     t=      623.5
 GROUPROTATION> Rotating group CH2CH32 by     162.4353720879029     
Qu       4500 E=      -66.3329553558 steps=  233 RMS= 0.71585E-04 Markov E=    -65.67783307     t=      623.6
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
Qu       4501 E=      -66.3329553558 steps=    0 RMS= 0.71585E-04 Markov E=    -66.33295536     t=      623.6
 GROUPROTATION> Rotating group NH2 by    -124.6462904465272     
 GROUPROTATION> Rotating group CH2CH32 by    -108.4598636472375     
 GROUPROTATION> Rotating group 2CH2CH3 by    -158.0727304484979     
Qu       4502 E=      -62.5174141808 steps=  262 RMS= 0.67691E-04 Markov E=    -66.33295536     t=      623.8
 GROUPROTATION> Rotating group COO by    -46.33328814743151     
Qu       4503 E=      -66.3329551421 steps=  207 RMS= 0.50952E-04 Markov E=    -66.33295536     t=      623.9
 GROUPROTATION> Rotating group NH2 by     23.10673042556736     
 GROUPROTATION> Rotating group O2CH2CH3 by     138.6916926999823     
Qu       4504 E=      -64.6670860270 steps=  285 RMS= 0.53664E-04 Markov E=    -66.33295514     t=      624.1
 GROUPROTATION> Rotating group COO by     138.0340694139562     
 GROUPROTATION> Rotating group NH2 by    -27.51432428950460     
 GROUPROTATION> Rotating group AMIDE by     3.108567475911199     
 GROUPROTATION> Rotating group CH2CH31 by     113.3935791890884     
 GROUPROTATION> Rotating group 2CH2CH3 by    -48.62346335326214     
Qu       4505 E=      -64.8967909056 steps=  247 RMS= 0.99618E-04 Markov E=    -66.33295514     t=      624.2
 GROUPROTATION> Rotating group COO by     12.75232040622372     
 GROUPROTATION> Rotating group NH2 by     155.7131700949979     
 GROUPROTATION> Rotating group AMIDE by     125.2884927796218     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.34964467508922     
Qu       4506 E=      -63.4897247070 steps=  264 RMS= 0.89496E-04 Markov E=    -66.33295514     t=      624.4
 GROUPROTATION> Rotating group CH2CH31 by    -19.44475771702908     
Qu       4507 E=      -66.3329550701 steps=  210 RMS= 0.52750E-04 Markov E=    -66.33295514     t=      624.5
 GROUPROTATION> Rotating group COO by    -44.84895285689551     
 GROUPROTATION> Rotating group AMIDE by     89.61939183412096     
 GROUPROTATION> Rotating group 2CH2CH3 by     178.7042778690756     
Qu       4508 E=      -63.6824726628 steps=  351 RMS= 0.70008E-04 Markov E=    -66.33295507     t=      624.7
 GROUPROTATION> Rotating group NH2 by     62.36069782904094     
 GROUPROTATION> Rotating group CH2CH31 by    -27.98769399740648     
Qu       4509 E=      -67.5682014683 steps=  229 RMS= 0.41956E-04 Markov E=    -66.33295507     t=      624.8
 GROUPROTATION> Rotating group COO by     37.73230541771539     
 GROUPROTATION> Rotating group NH2 by     104.7080810260701     
 GROUPROTATION> Rotating group CH2CH31 by    -35.43453183183234     
 GROUPROTATION> Rotating group 2CH2CH3 by    -57.28038625779778     
 GROUPROTATION> Rotating group O2CH2CH3 by     170.8973266920659     
Qu       4510 E=      -64.8363342089 steps=  253 RMS= 0.60117E-04 Markov E=    -67.56820147     t=      625.0
 GROUPROTATION> Rotating group COO by    -142.5123402622096     
 GROUPROTATION> Rotating group NH2 by     15.73629682624372     
 GROUPROTATION> Rotating group CH2CH31 by    -140.3347413527184     
Qu       4511 E=      -68.3789790562 steps=  209 RMS= 0.74265E-04 Markov E=    -67.56820147     t=      625.1
 GROUPROTATION> Rotating group COO by     173.3411654247107     
 GROUPROTATION> Rotating group NH2 by     95.21425230567702     
 GROUPROTATION> Rotating group AMIDE by    -102.7814074260920     
 GROUPROTATION> Rotating group 2CH2CH3 by     126.7286002892641     
Qu       4512 E=      -63.6845024571 steps=  252 RMS= 0.74610E-04 Markov E=    -68.37897906     t=      625.2
 GROUPROTATION> Rotating group COO by    -43.99740615301145     
 GROUPROTATION> Rotating group AMIDE by    -68.09438672502854     
 GROUPROTATION> Rotating group 2CH2CH3 by   -0.2357164682788060     
 GROUPROTATION> Rotating group O2CH2CH3 by    -89.79335945002622     
Qu       4513 E=      -65.7929314339 steps=  334 RMS= 0.84665E-04 Markov E=    -68.37897906     t=      625.4
 GROUPROTATION> Rotating group COO by    -121.7364974021528     
 GROUPROTATION> Rotating group NH2 by    -68.27871197269997     
 GROUPROTATION> Rotating group CH2CH31 by     14.64091327607063     
 GROUPROTATION> Rotating group CH2CH32 by     144.2053321796440     
Qu       4514 E=      -63.2302650770 steps=  250 RMS= 0.98408E-04 Markov E=    -65.79293143     t=      625.6
 GROUPROTATION> Rotating group COO by    -90.81534414684317     
 GROUPROTATION> Rotating group NH2 by    -72.13071529490476     
 GROUPROTATION> Rotating group AMIDE by     45.37376132645345     
 GROUPROTATION> Rotating group CH2CH31 by    -128.6426489445020     
Qu       4515 E=      -63.1968288270 steps=  245 RMS= 0.86060E-04 Markov E=    -65.79293143     t=      625.7
 GROUPROTATION> Rotating group COO by     150.4158554200809     
 GROUPROTATION> Rotating group CH2CH32 by     108.0895187485789     
 GROUPROTATION> Rotating group 2CH2CH3 by    -47.11293695560335     
Qu       4516 E=      -64.3262257499 steps=  224 RMS= 0.62547E-04 Markov E=    -65.79293143     t=      625.8
 GROUPROTATION> Rotating group COO by     31.73591616865093     
 GROUPROTATION> Rotating group O2CH2CH3 by     137.3150768875481     
Qu       4517 E=      -68.3789792755 steps=  243 RMS= 0.77489E-04 Markov E=    -65.79293143     t=      626.0
 GROUPROTATION> Rotating group COO by     161.0333435228784     
 GROUPROTATION> Rotating group CH2CH31 by    -103.2388516046889     
 GROUPROTATION> Rotating group CH2CH32 by     130.5003053962101     
 GROUPROTATION> Rotating group 2CH2CH3 by    -50.42249496622619     
Qu       4518 E=      -65.0784126201 steps=  274 RMS= 0.40100E-04 Markov E=    -68.37897928     t=      626.1
 GROUPROTATION> Rotating group NH2 by    -128.3980396023324     
 GROUPROTATION> Rotating group CH2CH32 by     84.92810112019936     
 GROUPROTATION> Rotating group O2CH2CH3 by    -34.48797014791915     
Qu       4519 E=      -66.0781743485 steps=  263 RMS= 0.89739E-04 Markov E=    -68.37897928     t=      626.3
 GROUPROTATION> Rotating group COO by    -24.81952004556046     
 GROUPROTATION> Rotating group NH2 by    -71.55195560126988     
 GROUPROTATION> Rotating group CH2CH31 by     69.65121887070485     
Qu       4520 E=      -66.3329550088 steps=  238 RMS= 0.74752E-04 Markov E=    -68.37897928     t=      626.4
 GROUPROTATION> Rotating group COO by     69.62674857337643     
 GROUPROTATION> Rotating group NH2 by     162.1917070798900     
 GROUPROTATION> Rotating group CH2CH31 by    -112.6255814357796     
 GROUPROTATION> Rotating group O2CH2CH3 by    -131.6249212670096     
Qu       4521 E=      -63.4540689710 steps=  354 RMS= 0.50641E-04 Markov E=    -68.37897928     t=      626.6
 GROUPROTATION> Rotating group COO by    -168.9833800513357     
 GROUPROTATION> Rotating group AMIDE by     31.89836080755869     
 GROUPROTATION> Rotating group CH2CH31 by    -57.35121427471015     
Qu       4522 E=      -68.3789789404 steps=  246 RMS= 0.49189E-04 Markov E=    -68.37897928     t=      626.7
 GROUPROTATION> Rotating group COO by    -136.1319850847456     
Qu       4523 E=      -68.3789792633 steps=  203 RMS= 0.39143E-04 Markov E=    -68.37897894     t=      626.9
 GROUPROTATION> Rotating group NH2 by    -46.26568348773966     
 GROUPROTATION> Rotating group AMIDE by    -76.47101949142689     
 GROUPROTATION> Rotating group CH2CH31 by     154.4266140333008     
 GROUPROTATION> Rotating group 2CH2CH3 by    -145.0794289405622     
Qu       4524 E=      -62.5084328850 steps=  298 RMS= 0.42588E-04 Markov E=    -68.37897926     t=      627.0
 GROUPROTATION> Rotating group NH2 by     167.5972839246118     
 GROUPROTATION> Rotating group AMIDE by    -23.76472774759284     
Qu       4525 E=      -67.7948994182 steps=  236 RMS= 0.28425E-04 Markov E=    -68.37897926     t=      627.2
 GROUPROTATION> Rotating group AMIDE by     23.38520078023592     
 GROUPROTATION> Rotating group CH2CH31 by     119.0452856484583     
 GROUPROTATION> Rotating group O2CH2CH3 by    -63.67087311375810     
Qu       4526 E=      -67.0188036987 steps=  289 RMS= 0.70411E-04 Markov E=    -67.79489942     t=      627.3
 GROUPROTATION> Rotating group COO by     143.0836792374187     
 GROUPROTATION> Rotating group NH2 by    -7.920106603157909     
 GROUPROTATION> Rotating group AMIDE by    -97.74276330399158     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.8043089809478     
Qu       4527 E=      -62.4408705535 steps=  309 RMS= 0.61868E-04 Markov E=    -67.79489942     t=      627.5
 GROUPROTATION> Rotating group COO by    -78.36237114484079     
 GROUPROTATION> Rotating group CH2CH31 by    -101.7048289722431     
 GROUPROTATION> Rotating group CH2CH32 by     110.7138293684961     
Qu       4528 E=      -66.0157140993 steps=  239 RMS= 0.83917E-04 Markov E=    -67.79489942     t=      627.6
 GROUPROTATION> Rotating group NH2 by     29.11203679485044     
 GROUPROTATION> Rotating group CH2CH31 by     125.9074724195255     
Qu       4529 E=      -66.7417251666 steps=  228 RMS= 0.87993E-04 Markov E=    -66.01571410     t=      627.8
 GROUPROTATION> Rotating group COO by     37.85904501624136     
 GROUPROTATION> Rotating group CH2CH32 by    -75.23563794735182     
Qu       4530 E=      -67.7948994179 steps=  231 RMS= 0.78436E-04 Markov E=    -66.74172517     t=      627.9
 GROUPROTATION> Rotating group NH2 by    -48.59126052465507     
 GROUPROTATION> Rotating group O2CH2CH3 by     165.5870078116093     
Qu       4531 E=      -65.4174788052 steps=  224 RMS= 0.56220E-04 Markov E=    -67.79489942     t=      628.0
 GROUPROTATION> Rotating group NH2 by    -141.0175799609192     
 GROUPROTATION> Rotating group AMIDE by     148.0719306214820     
 GROUPROTATION> Rotating group 2CH2CH3 by    -32.57826779805511     
Qu       4532 E=      -66.0634196840 steps=  265 RMS= 0.66746E-04 Markov E=    -67.79489942     t=      628.2
 GROUPROTATION> Rotating group NH2 by     162.9503600499441     
 GROUPROTATION> Rotating group AMIDE by    -141.1259863066767     
Qu       4533 E=      -64.9480476709 steps=  197 RMS= 0.92408E-04 Markov E=    -67.79489942     t=      628.3
 GROUPROTATION> Rotating group COO by    -149.2876746983285     
 GROUPROTATION> Rotating group CH2CH31 by    -4.745650632605702     
 GROUPROTATION> Rotating group CH2CH32 by    -117.4438477033959     
 GROUPROTATION> Rotating group O2CH2CH3 by     96.67818917834418     
Qu       4534 E=      -63.4950863716 steps=  268 RMS= 0.81530E-04 Markov E=    -67.79489942     t=      628.4
 GROUPROTATION> Rotating group COO by     72.32704582479170     
 GROUPROTATION> Rotating group NH2 by    -129.4228369027261     
 GROUPROTATION> Rotating group AMIDE by     48.40884331277427     
 GROUPROTATION> Rotating group 2CH2CH3 by     101.3008063606794     
Qu       4535 E=      -65.8365433043 steps=  282 RMS= 0.48292E-04 Markov E=    -67.79489942     t=      628.6
 GROUPROTATION> Rotating group COO by    -29.42324344617641     
 GROUPROTATION> Rotating group NH2 by     63.43922938456260     
 GROUPROTATION> Rotating group 2CH2CH3 by     150.5565005869504     
Qu       4536 E=      -64.0464200206 steps=  281 RMS= 0.98065E-04 Markov E=    -67.79489942     t=      628.7
 GROUPROTATION> Rotating group AMIDE by    -139.0511550772546     
Qu       4537 E=      -66.1531490584 steps=  227 RMS= 0.60286E-04 Markov E=    -67.79489942     t=      628.9
 GROUPROTATION> Rotating group COO by     63.48999987021801     
 GROUPROTATION> Rotating group NH2 by     9.089633809925495     
 GROUPROTATION> Rotating group AMIDE by     122.7200762480765     
 GROUPROTATION> Rotating group CH2CH31 by     165.2530947338060     
 GROUPROTATION> Rotating group 2CH2CH3 by    -13.30418520135260     
Qu       4538 E=      -65.3106668100 steps=  267 RMS= 0.38080E-04 Markov E=    -67.79489942     t=      629.0
 GROUPROTATION> Rotating group NH2 by    -27.47254663203172     
 GROUPROTATION> Rotating group 2CH2CH3 by    -46.49330893129482     
Qu       4539 E=      -67.7948994088 steps=  251 RMS= 0.69270E-04 Markov E=    -67.79489942     t=      629.1
 GROUPROTATION> Rotating group COO by    -140.9083800606124     
 GROUPROTATION> Rotating group NH2 by     13.09691238663799     
 GROUPROTATION> Rotating group CH2CH31 by     50.50013098411625     
 GROUPROTATION> Rotating group CH2CH32 by     148.2158144219680     
Qu       4540 E=      -66.7417248879 steps=  243 RMS= 0.42945E-04 Markov E=    -67.79489941     t=      629.3
Qu       4541 E=      -66.7417248879 steps=    0 RMS= 0.42945E-04 Markov E=    -66.74172489     t=      629.3
 GROUPROTATION> Rotating group COO by     81.90017874366272     
 GROUPROTATION> Rotating group NH2 by    -56.39459743969937     
 GROUPROTATION> Rotating group CH2CH31 by     71.98946326769017     
 GROUPROTATION> Rotating group CH2CH32 by     112.8447629009809     
 GROUPROTATION> Rotating group O2CH2CH3 by     172.9865064570827     
Qu       4542 E=      -64.5131596241 steps=  237 RMS= 0.69521E-04 Markov E=    -66.74172489     t=      629.4
 GROUPROTATION> Rotating group NH2 by    -103.2093447671599     
Qu       4543 E=      -67.2887568279 steps=  224 RMS= 0.49235E-04 Markov E=    -66.74172489     t=      629.5
 GROUPROTATION> Rotating group COO by    -170.9584776981429     
 GROUPROTATION> Rotating group NH2 by     14.63216667250233     
Qu       4544 E=      -67.2887568438 steps=  180 RMS= 0.61568E-04 Markov E=    -67.28875683     t=      629.6
 GROUPROTATION> Rotating group NH2 by    -162.3398159992635     
 GROUPROTATION> Rotating group AMIDE by    -105.9633828754550     
 GROUPROTATION> Rotating group O2CH2CH3 by     60.28907755204163     
Qu       4545 E=      -63.8848405131 steps=  266 RMS= 0.58761E-04 Markov E=    -67.28875684     t=      629.8
 GROUPROTATION> Rotating group COO by     92.39659175399240     
 GROUPROTATION> Rotating group AMIDE by     68.70468710527577     
Qu       4546 E=      -67.2887567831 steps=  262 RMS= 0.84303E-04 Markov E=    -67.28875684     t=      629.9
 GROUPROTATION> Rotating group COO by     36.58325302644928     
 GROUPROTATION> Rotating group CH2CH32 by    -33.18105961871535     
 GROUPROTATION> Rotating group 2CH2CH3 by     177.5297846080872     
Qu       4547 E=      -65.5945068879 steps=  261 RMS= 0.86177E-04 Markov E=    -67.28875678     t=      630.1
 GROUPROTATION> Rotating group CH2CH32 by     176.1347387516101     
Qu       4548 E=      -63.8609851087 steps=  247 RMS= 0.79950E-04 Markov E=    -65.59450689     t=      630.2
 GROUPROTATION> Rotating group CH2CH32 by     114.5932276889204     
Qu       4549 E=      -65.8365428119 steps=  250 RMS= 0.60172E-04 Markov E=    -63.86098511     t=      630.4
 GROUPROTATION> Rotating group COO by    -89.48385154130425     
 GROUPROTATION> Rotating group 2CH2CH3 by    -41.84118413644562     
Qu       4550 E=      -65.8365433036 steps=  303 RMS= 0.57705E-04 Markov E=    -65.83654281     t=      630.5
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    -50.01579069210371     
 GROUPROTATION> Rotating group NH2 by     134.2041597160425     
 GROUPROTATION> Rotating group CH2CH31 by    -127.7044218348978     
Qu       4551 E=      -65.6639975151 steps=  225 RMS= 0.70963E-04 Markov E=    -65.83654330     t=      630.7
 GROUPROTATION> Rotating group COO by    -40.79678180607574     
 GROUPROTATION> Rotating group NH2 by     161.5568264403383     
 GROUPROTATION> Rotating group CH2CH32 by    -143.5172417032393     
Qu       4552 E=      -66.2312667621 steps=  233 RMS= 0.73145E-04 Markov E=    -65.66399752     t=      630.8
 GROUPROTATION> Rotating group COO by     141.4666325603147     
 GROUPROTATION> Rotating group NH2 by     135.5638519896632     
 GROUPROTATION> Rotating group CH2CH31 by     17.58584793600559     
 GROUPROTATION> Rotating group O2CH2CH3 by    -66.22417956171169     
Qu       4553 E=      -67.3979665064 steps=  293 RMS= 0.88497E-04 Markov E=    -66.23126676     t=      631.0
 GROUPROTATION> Rotating group COO by    -35.16289677941175     
 GROUPROTATION> Rotating group CH2CH31 by     61.65369575459376     
 GROUPROTATION> Rotating group CH2CH32 by     52.30968672433800     
Qu       4554 E=      -67.3979665083 steps=  245 RMS= 0.42374E-04 Markov E=    -67.39796651     t=      631.1
 GROUPROTATION> Rotating group COO by    -136.2578152079901     
 GROUPROTATION> Rotating group O2CH2CH3 by    -106.6363366442572     
Qu       4555 E=      -66.7792603988 steps=  252 RMS= 0.56214E-04 Markov E=    -67.39796651     t=      631.2
 GROUPROTATION> Rotating group COO by    -83.81420479092058     
 GROUPROTATION> Rotating group NH2 by    -161.6935563922114     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.65047628320002     
Qu       4556 E=      -60.9882307619 steps=  274 RMS= 0.87226E-04 Markov E=    -67.39796651     t=      631.4
 GROUPROTATION> Rotating group COO by     36.91673964474190     
 GROUPROTATION> Rotating group NH2 by    -103.0223662084687     
 GROUPROTATION> Rotating group CH2CH32 by    -49.28726957706822     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.24795907527106     
Qu       4557 E=      -66.2312661639 steps=  224 RMS= 0.87888E-04 Markov E=    -67.39796651     t=      631.5
 GROUPROTATION> Rotating group COO by    -30.99246497705862     
 GROUPROTATION> Rotating group NH2 by     119.9453360016258     
Qu       4558 E=      -66.7964188300 steps=  211 RMS= 0.82362E-04 Markov E=    -67.39796651     t=      631.6
 GROUPROTATION> Rotating group COO by    -59.65358137030845     
 GROUPROTATION> Rotating group 2CH2CH3 by    -155.3879400112041     
Qu       4559 E=      -65.6872607050 steps=  271 RMS= 0.81903E-04 Markov E=    -67.39796651     t=      631.8
 GROUPROTATION> Rotating group COO by    -46.32906113842647     
 GROUPROTATION> Rotating group AMIDE by   -0.1155222971014425     
 GROUPROTATION> Rotating group CH2CH32 by     126.3134617007600     
Qu       4560 E=      -66.1356025624 steps=  227 RMS= 0.65120E-04 Markov E=    -65.68726071     t=      631.9
 GROUPROTATION> Rotating group CH2CH32 by     19.80955582002244     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.7824525410623     
Qu       4561 E=      -64.2687356203 steps=  214 RMS= 0.36680E-04 Markov E=    -66.13560256     t=      632.0
 GROUPROTATION> Rotating group COO by     32.44741133893005     
 GROUPROTATION> Rotating group AMIDE by     52.83273505828471     
Qu       4562 E=      -66.1356026082 steps=  251 RMS= 0.93995E-04 Markov E=    -66.13560256     t=      632.2
 GROUPROTATION> Rotating group NH2 by     24.60076568839206     
 GROUPROTATION> Rotating group AMIDE by     145.0974977174691     
 GROUPROTATION> Rotating group CH2CH31 by    -75.69623433438471     
Qu       4563 E=      -65.2139286798 steps=  263 RMS= 0.53574E-04 Markov E=    -66.13560261     t=      632.3
 GROUPROTATION> Rotating group AMIDE by    -23.22641319246260     
 GROUPROTATION> Rotating group CH2CH31 by     163.7786944082897     
 GROUPROTATION> Rotating group CH2CH32 by    -17.85846956802035     
Qu       4564 E=      -68.3789789384 steps=  240 RMS= 0.97064E-04 Markov E=    -66.13560261     t=      632.5
 GROUPROTATION> Rotating group AMIDE by    -42.15296370672455     
Qu       4565 E=      -68.3789789393 steps=  234 RMS= 0.81035E-04 Markov E=    -68.37897894     t=      632.6
 GROUPROTATION> Rotating group COO by    -56.79260548943395     
 GROUPROTATION> Rotating group AMIDE by    -149.6796583987629     
 GROUPROTATION> Rotating group CH2CH31 by    -85.20547200999157     
 GROUPROTATION> Rotating group CH2CH32 by    -128.7350781260428     
 GROUPROTATION> Rotating group 2CH2CH3 by     109.4181390030946     
Qu       4566 E=      -64.9372019139 steps=  249 RMS= 0.84786E-04 Markov E=    -68.37897894     t=      632.7
 GROUPROTATION> Rotating group COO by    -4.201834453811273     
 GROUPROTATION> Rotating group NH2 by     162.0192018878912     
 GROUPROTATION> Rotating group CH2CH31 by     6.096960291097928     
 GROUPROTATION> Rotating group CH2CH32 by    -86.42150748902613     
 GROUPROTATION> Rotating group O2CH2CH3 by    -8.744159462179351     
Qu       4567 E=      -64.6721273249 steps=  224 RMS= 0.76317E-04 Markov E=    -68.37897894     t=      632.8
 GROUPROTATION> Rotating group COO by    -173.7113382586076     
 GROUPROTATION> Rotating group AMIDE by     102.9298094103120     
 GROUPROTATION> Rotating group CH2CH32 by    -142.7966211780892     
 GROUPROTATION> Rotating group 2CH2CH3 by    -146.2320172712263     
 GROUPROTATION> Rotating group O2CH2CH3 by     44.78458771285369     
Qu       4568 E=      -56.8384885079 steps=  251 RMS= 0.44171E-04 Markov E=    -68.37897894     t=      633.0
 GROUPROTATION> Rotating group COO by     64.87893632376773     
 GROUPROTATION> Rotating group NH2 by     175.8574332972360     
 GROUPROTATION> Rotating group AMIDE by    -73.90831876932970     
 GROUPROTATION> Rotating group CH2CH32 by     20.29739603023784     
 GROUPROTATION> Rotating group O2CH2CH3 by    -172.2729897452288     
Qu       4569 E=      -62.4408705522 steps=  321 RMS= 0.84805E-04 Markov E=    -68.37897894     t=      633.2
 GROUPROTATION> Rotating group AMIDE by     144.7683808054400     
 GROUPROTATION> Rotating group CH2CH31 by    -129.0472350088818     
 GROUPROTATION> Rotating group CH2CH32 by    -151.2532257095392     
 GROUPROTATION> Rotating group 2CH2CH3 by     24.82124477901412     
Qu       4570 E=      -64.4009355096 steps=  272 RMS= 0.82329E-04 Markov E=    -68.37897894     t=      633.3
 GROUPROTATION> Rotating group COO by    -170.0453841904063     
 GROUPROTATION> Rotating group CH2CH31 by     128.2199204902435     
Qu       4571 E=      -62.9120838727 steps=  240 RMS= 0.84637E-04 Markov E=    -64.40093551     t=      633.5
Qu       4572 E=      -64.4009355096 steps=    0 RMS= 0.82329E-04 Markov E=    -64.40093551     t=      633.5
 GROUPROTATION> Rotating group 2CH2CH3 by     146.9741893739977     
Qu       4573 E=      -60.0198771713 steps=  274 RMS= 0.88174E-04 Markov E=    -64.40093551     t=      633.6
 GROUPROTATION> Rotating group COO by    -114.1630288763862     
 GROUPROTATION> Rotating group AMIDE by     106.6059685926743     
 GROUPROTATION> Rotating group 2CH2CH3 by    -75.29216756075269     
 GROUPROTATION> Rotating group O2CH2CH3 by     16.41539427395491     
Qu       4574 E=      -65.6872613061 steps=  249 RMS= 0.29364E-04 Markov E=    -64.40093551     t=      633.8
 GROUPROTATION> Rotating group COO by    -72.37024375623376     
 GROUPROTATION> Rotating group CH2CH32 by     173.0497207143438     
Qu       4575 E=      -66.1356031283 steps=  241 RMS= 0.69749E-04 Markov E=    -65.68726131     t=      633.9
 GROUPROTATION> Rotating group COO by     149.7379950688895     
 GROUPROTATION> Rotating group NH2 by     121.1724376463717     
 GROUPROTATION> Rotating group O2CH2CH3 by     143.6501249089798     
Qu       4576 E=      -65.2549826370 steps=  304 RMS= 0.98167E-04 Markov E=    -66.13560313     t=      634.1
 GROUPROTATION> Rotating group COO by    -57.72880991395739     
 GROUPROTATION> Rotating group AMIDE by    -31.61163157948852     
Qu       4577 E=      -66.1356031213 steps=  224 RMS= 0.28220E-04 Markov E=    -66.13560313     t=      634.2
 GROUPROTATION> Rotating group NH2 by    -18.22498509157532     
 GROUPROTATION> Rotating group CH2CH31 by    -119.8491241905997     
 GROUPROTATION> Rotating group O2CH2CH3 by     7.973735819842930     
Qu       4578 E=      -67.5682017810 steps=  235 RMS= 0.30910E-04 Markov E=    -66.13560312     t=      634.3
 GROUPROTATION> Rotating group NH2 by    -135.1653214881320     
 GROUPROTATION> Rotating group CH2CH31 by     119.9908535165518     
 GROUPROTATION> Rotating group CH2CH32 by    -7.721191316979222     
Qu       4579 E=      -66.4570583382 steps=  264 RMS= 0.98864E-04 Markov E=    -67.56820178     t=      634.5
 GROUPROTATION> Rotating group COO by    -50.11214812019510     
Qu       4580 E=      -66.4570580725 steps=  203 RMS= 0.98588E-04 Markov E=    -66.45705834     t=      634.6
 GROUPROTATION> Rotating group NH2 by    -91.84496159377460     
 GROUPROTATION> Rotating group AMIDE by    -108.6561050700220     
 GROUPROTATION> Rotating group 2CH2CH3 by     103.9684129255742     
 GROUPROTATION> Rotating group O2CH2CH3 by     22.54399369218146     
Qu       4581 E=      -64.5445615402 steps=  250 RMS= 0.89163E-04 Markov E=    -66.45705807     t=      634.7
 GROUPROTATION> Rotating group COO by    -91.21852442083747     
 GROUPROTATION> Rotating group AMIDE by     140.2822676865760     
Qu       4582 E=      -64.0081647416 steps=  244 RMS= 0.73644E-04 Markov E=    -66.45705807     t=      634.9
 GROUPROTATION> Rotating group NH2 by    -45.29133529554484     
 GROUPROTATION> Rotating group AMIDE by    -160.9551032571059     
 GROUPROTATION> Rotating group CH2CH31 by    -144.0692082277239     
 GROUPROTATION> Rotating group CH2CH32 by     24.79112062408810     
Qu       4583 E=      -66.3207387392 steps=  240 RMS= 0.61692E-04 Markov E=    -64.00816474     t=      635.0
 GROUPROTATION> Rotating group NH2 by    -137.2312027597357     
 GROUPROTATION> Rotating group CH2CH32 by     84.16076984681521     
Qu       4584 E=      -64.3637530109 steps=  214 RMS= 0.36042E-04 Markov E=    -66.32073874     t=      635.1
 GROUPROTATION> Rotating group COO by    -81.00941485281130     
 GROUPROTATION> Rotating group NH2 by    -155.7732920480099     
 GROUPROTATION> Rotating group AMIDE by    -63.96677507157911     
 GROUPROTATION> Rotating group CH2CH31 by    -74.94595228384036     
Qu       4585 E=      -67.7948991680 steps=  251 RMS= 0.89907E-04 Markov E=    -66.32073874     t=      635.2
 GROUPROTATION> Rotating group NH2 by    -174.5442584371044     
 GROUPROTATION> Rotating group CH2CH31 by    -130.3244499911670     
 GROUPROTATION> Rotating group 2CH2CH3 by     24.86325404231268     
Qu       4586 E=      -67.5412844811 steps=  231 RMS= 0.58729E-04 Markov E=    -67.79489917     t=      635.4
 GROUPROTATION> Rotating group COO by    -67.63651155363314     
 GROUPROTATION> Rotating group 2CH2CH3 by     72.83297725818537     
Qu       4587 E=      -66.4827164943 steps=  275 RMS= 0.62583E-04 Markov E=    -67.54128448     t=      635.5
 GROUPROTATION> Rotating group NH2 by     166.4479336931961     
 GROUPROTATION> Rotating group CH2CH31 by    -141.4239706538144     
 GROUPROTATION> Rotating group CH2CH32 by     53.13862788144683     
Qu       4588 E=      -64.3637530346 steps=  253 RMS= 0.66121E-04 Markov E=    -67.54128448     t=      635.7
 GROUPROTATION> Rotating group CH2CH31 by     136.6940230537196     
 GROUPROTATION> Rotating group CH2CH32 by    -16.06605860489175     
 GROUPROTATION> Rotating group O2CH2CH3 by     40.77162924421533     
Qu       4589 E=      -68.3789788426 steps=  236 RMS= 0.79648E-04 Markov E=    -67.54128448     t=      635.8
 GROUPROTATION> Rotating group NH2 by    -28.15505287934222     
 GROUPROTATION> Rotating group CH2CH32 by    -56.80456573996155     
 GROUPROTATION> Rotating group 2CH2CH3 by    -165.3210875642549     
Qu       4590 E=      -64.4871350097 steps=  306 RMS= 0.96860E-04 Markov E=    -68.37897884     t=      636.0
 GROUPROTATION> Rotating group CH2CH31 by    -16.22304376268472     
 GROUPROTATION> Rotating group 2CH2CH3 by    -78.34044657497206     
Qu       4591 E=      -68.3789789402 steps=  307 RMS= 0.60942E-04 Markov E=    -68.37897884     t=      636.2
 GROUPROTATION> Rotating group NH2 by    -116.7499301074027     
Qu       4592 E=      -67.1538357754 steps=  213 RMS= 0.45883E-04 Markov E=    -68.37897894     t=      636.3
 GROUPROTATION> Rotating group NH2 by     48.16395651726173     
 GROUPROTATION> Rotating group CH2CH32 by     109.6065106560821     
Qu       4593 E=      -67.2887567193 steps=  215 RMS= 0.59949E-04 Markov E=    -68.37897894     t=      636.4
 GROUPROTATION> Rotating group COO by     60.63803187371908     
 GROUPROTATION> Rotating group NH2 by    -113.3849682526266     
 GROUPROTATION> Rotating group CH2CH31 by    -49.38749262211474     
 GROUPROTATION> Rotating group O2CH2CH3 by     45.19224999531051     
Qu       4594 E=      -67.1538357574 steps=  265 RMS= 0.78277E-04 Markov E=    -68.37897894     t=      636.5
 GROUPROTATION> Rotating group COO by    -124.1039258589852     
 GROUPROTATION> Rotating group NH2 by    -134.7511914258010     
 GROUPROTATION> Rotating group CH2CH32 by    -120.0514827403522     
 GROUPROTATION> Rotating group O2CH2CH3 by    -64.68002159998954     
Qu       4595 E=      -64.0051125606 steps=  305 RMS= 0.81280E-04 Markov E=    -68.37897894     t=      636.7
 GROUPROTATION> Rotating group COO by     2.569435406544982     
Qu       4596 E=      -68.3789788880 steps=  149 RMS= 0.93576E-04 Markov E=    -68.37897894     t=      636.8
 GROUPROTATION> Rotating group COO by     156.9537351687732     
 GROUPROTATION> Rotating group NH2 by     112.9881959436176     
 GROUPROTATION> Rotating group CH2CH31 by    -159.9409374663127     
Qu       4597 E=      -67.1212040969 steps=  260 RMS= 0.85973E-04 Markov E=    -68.37897889     t=      636.9
 GROUPROTATION> Rotating group COO by    -127.4129183067953     
 GROUPROTATION> Rotating group NH2 by     113.6786760461334     
 GROUPROTATION> Rotating group CH2CH32 by    -107.6915108051138     
 GROUPROTATION> Rotating group 2CH2CH3 by    -33.11270742941728     
Qu       4598 E=      -64.6721276024 steps=  277 RMS= 0.70234E-04 Markov E=    -68.37897889     t=      637.1
 GROUPROTATION> Rotating group COO by    -166.2856575158775     
 GROUPROTATION> Rotating group NH2 by    -120.1425965393864     
 GROUPROTATION> Rotating group CH2CH31 by     132.8319143148470     
 GROUPROTATION> Rotating group 2CH2CH3 by    -20.69459831317772     
Qu       4599 E=      -66.9138844080 steps=  232 RMS= 0.72267E-04 Markov E=    -64.67212760     t=      637.2
 GROUPROTATION> Rotating group COO by     46.97420929586558     
 GROUPROTATION> Rotating group NH2 by    -126.8124029028859     
 GROUPROTATION> Rotating group AMIDE by     52.16930022313220     
 GROUPROTATION> Rotating group CH2CH31 by     125.9162521209142     
 GROUPROTATION> Rotating group CH2CH32 by    -109.1683390554301     
Qu       4600 E=      -65.3489758360 steps=  223 RMS= 0.61153E-04 Markov E=    -66.91388441     t=      637.3
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    -15.28190485897813     
 GROUPROTATION> Rotating group NH2 by    -53.96780900935566     
 GROUPROTATION> Rotating group CH2CH31 by     79.80221443491881     
Qu       4601 E=      -66.7792600431 steps=  297 RMS= 0.47362E-04 Markov E=    -66.91388441     t=      637.6
 GROUPROTATION> Rotating group COO by    -79.61697321239872     
 GROUPROTATION> Rotating group NH2 by    -52.29008758946649     
 GROUPROTATION> Rotating group CH2CH32 by    -137.3609129177775     
Qu       4602 E=      -66.4590477322 steps=  232 RMS= 0.67700E-04 Markov E=    -66.77926004     t=      637.7
 GROUPROTATION> Rotating group NH2 by    -76.79061006324228     
 GROUPROTATION> Rotating group O2CH2CH3 by     33.76436790289736     
Qu       4603 E=      -65.3489758469 steps=  268 RMS= 0.85345E-04 Markov E=    -66.45904773     t=      637.8
 GROUPROTATION> Rotating group COO by     108.5681346399669     
 GROUPROTATION> Rotating group CH2CH32 by    -143.6773561741387     
 GROUPROTATION> Rotating group O2CH2CH3 by     140.9959902101030     
Qu       4604 E=      -65.2742615661 steps=  289 RMS= 0.80115E-04 Markov E=    -65.34897585     t=      638.0
 GROUPROTATION> Rotating group COO by    -149.4764448617551     
 GROUPROTATION> Rotating group NH2 by     144.4242838126247     
 GROUPROTATION> Rotating group AMIDE by     28.82886654309285     
 GROUPROTATION> Rotating group CH2CH32 by    -119.8172872006843     
 GROUPROTATION> Rotating group O2CH2CH3 by     128.8246642184648     
Qu       4605 E=      -66.2238698852 steps=  223 RMS= 0.45076E-04 Markov E=    -65.27426157     t=      638.1
 GROUPROTATION> Rotating group NH2 by    -40.38078645101339     
 GROUPROTATION> Rotating group CH2CH31 by    -149.5828752183832     
 GROUPROTATION> Rotating group O2CH2CH3 by    -155.4741465373248     
Qu       4606 E=      -66.0394690491 steps=  233 RMS= 0.67130E-04 Markov E=    -66.22386989     t=      638.3
 GROUPROTATION> Rotating group NH2 by     41.14437745889426     
 GROUPROTATION> Rotating group 2CH2CH3 by     86.48359889868495     
Qu       4607 E=      -65.8664060600 steps=  260 RMS= 0.70199E-04 Markov E=    -66.03946905     t=      638.4
 GROUPROTATION> Rotating group AMIDE by    -121.0621318863310     
 GROUPROTATION> Rotating group CH2CH31 by    -39.70365676770281     
Qu       4608 E=      -63.6994895535 steps=  297 RMS= 0.52393E-04 Markov E=    -65.86640606     t=      638.6
 GROUPROTATION> Rotating group COO by     157.2896587712285     
 GROUPROTATION> Rotating group NH2 by    -157.8021731608622     
Qu       4609 E=      -64.7141316863 steps=  208 RMS= 0.90577E-04 Markov E=    -65.86640606     t=      638.7
 GROUPROTATION> Rotating group COO by     41.54320492348808     
 GROUPROTATION> Rotating group NH2 by    -17.99594376623643     
 GROUPROTATION> Rotating group CH2CH31 by    -46.69762790214909     
 GROUPROTATION> Rotating group 2CH2CH3 by    -83.51948930169442     
Qu       4610 E=      -64.9982474983 steps=  252 RMS= 0.71733E-04 Markov E=    -64.71413169     t=      638.8
 GROUPROTATION> Rotating group CH2CH31 by    -99.75921185637907     
 GROUPROTATION> Rotating group CH2CH32 by     121.0913483427185     
Qu       4611 E=      -64.6814488510 steps=  214 RMS= 0.51615E-04 Markov E=    -64.99824750     t=      638.9
 GROUPROTATION> Rotating group COO by     145.5107482590344     
 GROUPROTATION> Rotating group NH2 by     175.6520349265764     
Qu       4612 E=      -65.8365426555 steps=  213 RMS= 0.71956E-04 Markov E=    -64.68144885     t=      639.1
 GROUPROTATION> Rotating group COO by    -87.36672703445009     
 GROUPROTATION> Rotating group CH2CH31 by    -141.2400333394500     
Qu       4613 E=      -66.4827163029 steps=  224 RMS= 0.92875E-04 Markov E=    -65.83654266     t=      639.2
 GROUPROTATION> Rotating group COO by    -56.78382656391481     
 GROUPROTATION> Rotating group CH2CH32 by     17.39519123272171     
 GROUPROTATION> Rotating group 2CH2CH3 by    -80.06219090324852     
Qu       4614 E=      -67.5412845534 steps=  269 RMS= 0.52189E-04 Markov E=    -66.48271630     t=      639.3
 GROUPROTATION> Rotating group COO by    -17.09901263678119     
 GROUPROTATION> Rotating group NH2 by    -175.7186845821026     
 GROUPROTATION> Rotating group AMIDE by    -42.65332770804953     
 GROUPROTATION> Rotating group CH2CH31 by    -134.2821239374703     
 GROUPROTATION> Rotating group O2CH2CH3 by     168.2029451449552     
Qu       4615 E=      -64.0695957956 steps=  244 RMS= 0.95427E-04 Markov E=    -67.54128455     t=      639.5
 GROUPROTATION> Rotating group AMIDE by     17.18853906789789     
 GROUPROTATION> Rotating group CH2CH32 by     176.6160128677996     
Qu       4616 E=      -66.7792600423 steps=  232 RMS= 0.73339E-04 Markov E=    -67.54128455     t=      639.6
 GROUPROTATION> Rotating group NH2 by     51.39390140436362     
 GROUPROTATION> Rotating group O2CH2CH3 by    -102.8817575557070     
Qu       4617 E=      -61.8790998473 steps=  235 RMS= 0.33867E-04 Markov E=    -67.54128455     t=      639.7
 GROUPROTATION> Rotating group COO by     175.5087076790142     
 GROUPROTATION> Rotating group NH2 by     138.8344025767837     
 GROUPROTATION> Rotating group AMIDE by    -170.1847279100684     
 GROUPROTATION> Rotating group 2CH2CH3 by     52.43454458441894     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.2400249492206     
Qu       4618 E=      -60.3894089781 steps=  258 RMS= 0.38461E-04 Markov E=    -67.54128455     t=      639.9
 GROUPROTATION> Rotating group COO by    -169.0399617004900     
 GROUPROTATION> Rotating group CH2CH32 by    -2.018724049044671     
Qu       4619 E=      -67.5412846605 steps=  191 RMS= 0.58305E-04 Markov E=    -67.54128455     t=      640.0
 GROUPROTATION> Rotating group NH2 by     162.0432586346158     
Qu       4620 E=      -67.1212040809 steps=  225 RMS= 0.47607E-04 Markov E=    -67.54128466     t=      640.1
 GROUPROTATION> Rotating group COO by    -156.5207706972777     
 GROUPROTATION> Rotating group NH2 by     84.86101720466044     
 GROUPROTATION> Rotating group AMIDE by    -29.70831175485759     
 GROUPROTATION> Rotating group CH2CH31 by    -64.91230873862706     
Qu       4621 E=      -66.3329551719 steps=  211 RMS= 0.93868E-04 Markov E=    -67.12120408     t=      640.2
 GROUPROTATION> Rotating group AMIDE by    -90.85914475182152     
 GROUPROTATION> Rotating group CH2CH32 by    -6.910497215583771     
 GROUPROTATION> Rotating group 2CH2CH3 by    -15.94258000689500     
 GROUPROTATION> Rotating group O2CH2CH3 by     38.81554194075149     
Qu       4622 E=      -67.1212040959 steps=  275 RMS= 0.85392E-04 Markov E=    -67.12120408     t=      640.4
 GROUPROTATION> Rotating group COO by     166.6563245519773     
 GROUPROTATION> Rotating group NH2 by    -109.3276577142488     
 GROUPROTATION> Rotating group AMIDE by     108.6761704485545     
 GROUPROTATION> Rotating group CH2CH31 by     172.7853970365899     
 GROUPROTATION> Rotating group CH2CH32 by     16.76184359521534     
Qu       4623 E=      -66.0634192558 steps=  268 RMS= 0.92031E-04 Markov E=    -67.12120410     t=      640.5
 GROUPROTATION> Rotating group CH2CH31 by     73.56003460802387     
Qu       4624 E=      -65.2139286785 steps=  229 RMS= 0.87673E-04 Markov E=    -66.06341926     t=      640.7
 GROUPROTATION> Rotating group NH2 by    -90.75912076752799     
 GROUPROTATION> Rotating group CH2CH31 by    -20.01742750642526     
Qu       4625 E=      -64.0781692819 steps=  221 RMS= 0.16719E-04 Markov E=    -65.21392868     t=      640.8
 GROUPROTATION> Rotating group AMIDE by     28.25685702304611     
 GROUPROTATION> Rotating group CH2CH32 by    -86.55284253785081     
Qu       4626 E=      -63.4099475260 steps=  219 RMS= 0.73771E-04 Markov E=    -64.07816928     t=      640.9
 GROUPROTATION> Rotating group COO by    -40.56629159660427     
 GROUPROTATION> Rotating group NH2 by    -161.4819605039910     
 GROUPROTATION> Rotating group AMIDE by    -69.50305267472156     
 GROUPROTATION> Rotating group CH2CH32 by    -148.2549231810053     
Qu       4627 E=      -62.6560657673 steps=  265 RMS= 0.60458E-04 Markov E=    -63.40994753     t=      641.1
 GROUPROTATION> Rotating group COO by     147.1114910535847     
 GROUPROTATION> Rotating group AMIDE by     150.6860165699024     
 GROUPROTATION> Rotating group CH2CH31 by     55.05915641719339     
Qu       4628 E=      -64.6215807641 steps=  244 RMS= 0.61846E-04 Markov E=    -62.65606577     t=      641.2
 GROUPROTATION> Rotating group NH2 by    -105.1845418890752     
 GROUPROTATION> Rotating group AMIDE by     99.58795787607460     
Qu       4629 E=      -65.1383475631 steps=  274 RMS= 0.53742E-04 Markov E=    -64.62158076     t=      641.3
 GROUPROTATION> Rotating group COO by    -3.177226906075079     
 GROUPROTATION> Rotating group NH2 by     88.27426865638606     
Qu       4630 E=      -64.6215807634 steps=  234 RMS= 0.74570E-04 Markov E=    -65.13834756     t=      641.5
 GROUPROTATION> Rotating group COO by     41.65979383966218     
 GROUPROTATION> Rotating group 2CH2CH3 by     95.72588412252496     
Qu       4631 E=      -64.1646394887 steps=  265 RMS= 0.51912E-04 Markov E=    -65.13834756     t=      641.6
 GROUPROTATION> Rotating group COO by     121.9948284750187     
Qu       4632 E=      -65.1383465403 steps=  210 RMS= 0.98105E-04 Markov E=    -65.13834756     t=      641.7
 GROUPROTATION> Rotating group COO by     37.71634245924237     
 GROUPROTATION> Rotating group AMIDE by    -128.8882816600718     
 GROUPROTATION> Rotating group CH2CH31 by     50.85579399347176     
Qu       4633 E=      -64.0952943453 steps=  244 RMS= 0.45162E-04 Markov E=    -65.13834654     t=      641.9
 GROUPROTATION> Rotating group COO by    -13.53219804482094     
 GROUPROTATION> Rotating group AMIDE by    -71.82120133606598     
 GROUPROTATION> Rotating group CH2CH32 by     161.1092719416289     
 GROUPROTATION> Rotating group O2CH2CH3 by    -169.5899150822343     
Qu       4634 E=      -63.1477038999 steps=  249 RMS= 0.34040E-04 Markov E=    -65.13834654     t=      642.0
 GROUPROTATION> Rotating group COO by    -44.39024261873950     
 GROUPROTATION> Rotating group NH2 by    -43.40806004050991     
Qu       4635 E=      -65.1383469602 steps=  218 RMS= 0.76531E-04 Markov E=    -65.13834654     t=      642.1
 GROUPROTATION> Rotating group CH2CH31 by    -102.3809073252124     
 GROUPROTATION> Rotating group 2CH2CH3 by    -172.4367531693016     
Qu       4636 E=      -63.1317884920 steps=  242 RMS= 0.92633E-04 Markov E=    -65.13834696     t=      642.3
 GROUPROTATION> Rotating group O2CH2CH3 by     164.2693469968736     
Qu       4637 E=      -62.7981155516 steps=  260 RMS= 0.69405E-04 Markov E=    -65.13834696     t=      642.4
 GROUPROTATION> Rotating group COO by     138.9023622626947     
 GROUPROTATION> Rotating group CH2CH32 by     108.8341448782567     
Qu       4638 E=      -66.9138839449 steps=  214 RMS= 0.75461E-04 Markov E=    -65.13834696     t=      642.5
 GROUPROTATION> Rotating group NH2 by    -49.62232235601314     
 GROUPROTATION> Rotating group AMIDE by    -106.0677108265321     
Qu       4639 E=      -64.5501264301 steps=  228 RMS= 0.27260E-04 Markov E=    -66.91388394     t=      642.7
 GROUPROTATION> Rotating group COO by    -11.72056324585698     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.1884625897450     
Qu       4640 E=      -62.8242400156 steps=  224 RMS= 0.66406E-04 Markov E=    -66.91388394     t=      642.8
 GROUPROTATION> Rotating group 2CH2CH3 by    -33.30688426114673     
Qu       4641 E=      -66.9138847615 steps=  238 RMS= 0.82752E-04 Markov E=    -66.91388394     t=      642.9
 GROUPROTATION> Rotating group COO by     48.49365556712512     
 GROUPROTATION> Rotating group NH2 by    -99.96082700006525     
Qu       4642 E=      -65.6778334065 steps=  220 RMS= 0.69567E-04 Markov E=    -66.91388476     t=      643.0
 GROUPROTATION> Rotating group NH2 by    -26.66517638622430     
 GROUPROTATION> Rotating group CH2CH31 by    -90.08760162414299     
 GROUPROTATION> Rotating group CH2CH32 by    -150.0692165073359     
Qu       4643 E=      -67.2887572003 steps=  218 RMS= 0.59989E-04 Markov E=    -66.91388476     t=      643.2
 GROUPROTATION> Rotating group COO by    -176.5255868556921     
 GROUPROTATION> Rotating group AMIDE by    -24.13793698678209     
 GROUPROTATION> Rotating group CH2CH32 by    -16.16724728703405     
 GROUPROTATION> Rotating group O2CH2CH3 by     11.27369867581088     
Qu       4644 E=      -67.2887566085 steps=  218 RMS= 0.63438E-04 Markov E=    -67.28875720     t=      643.3
 GROUPROTATION> Rotating group COO by     158.5328185700968     
 GROUPROTATION> Rotating group NH2 by    -77.00865536332834     
 GROUPROTATION> Rotating group AMIDE by    -52.93430248230448     
Qu       4645 E=      -67.2887571982 steps=  243 RMS= 0.94414E-04 Markov E=    -67.28875661     t=      643.4
 GROUPROTATION> Rotating group COO by     78.39890204775060     
 GROUPROTATION> Rotating group NH2 by     74.96743717056854     
 GROUPROTATION> Rotating group CH2CH31 by     75.31985969051108     
 GROUPROTATION> Rotating group CH2CH32 by     91.88501128860656     
Qu       4646 E=      -66.3909809097 steps=  267 RMS= 0.65223E-04 Markov E=    -67.28875720     t=      643.6
 GROUPROTATION> Rotating group COO by    -161.6422476708619     
 GROUPROTATION> Rotating group NH2 by     58.37380771157714     
Qu       4647 E=      -66.3909804774 steps=  214 RMS= 0.65913E-04 Markov E=    -66.39098091     t=      643.7
 GROUPROTATION> Rotating group COO by     143.2741420227583     
 GROUPROTATION> Rotating group CH2CH31 by     128.1536554042873     
 GROUPROTATION> Rotating group CH2CH32 by     115.2958763929730     
Qu       4648 E=      -67.1212040637 steps=  215 RMS= 0.49276E-04 Markov E=    -66.39098048     t=      643.8
 GROUPROTATION> Rotating group COO by    -158.4210989406509     
 GROUPROTATION> Rotating group NH2 by    -89.71415539971657     
 GROUPROTATION> Rotating group CH2CH32 by     110.1879503671042     
Qu       4649 E=      -66.4590477475 steps=  238 RMS= 0.83668E-04 Markov E=    -67.12120406     t=      643.9
 GROUPROTATION> Rotating group NH2 by     120.1846367261098     
Qu       4650 E=      -66.0157137934 steps=  223 RMS= 0.28385E-04 Markov E=    -66.45904775     t=      644.0
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    -140.8027076801268     
 GROUPROTATION> Rotating group NH2 by     143.7377773445532     
 GROUPROTATION> Rotating group AMIDE by    -53.78811209672474     
Qu       4651 E=      -65.3489762913 steps=  282 RMS= 0.33025E-04 Markov E=    -66.01571379     t=      644.2
 GROUPROTATION> Rotating group NH2 by    -154.7077690302480     
 GROUPROTATION> Rotating group CH2CH32 by     65.74553979629675     
Qu       4652 E=      -66.4590477485 steps=  251 RMS= 0.20905E-04 Markov E=    -66.01571379     t=      644.3
 GROUPROTATION> Rotating group NH2 by    -26.76119048654787     
 GROUPROTATION> Rotating group CH2CH31 by    -143.8237346206230     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.7199319812616     
Qu       4653 E=      -64.2130680417 steps=  251 RMS= 0.47558E-04 Markov E=    -66.45904775     t=      644.5
 GROUPROTATION> Rotating group NH2 by     56.16089607203271     
 GROUPROTATION> Rotating group AMIDE by    -6.136368863055810     
 GROUPROTATION> Rotating group CH2CH32 by    -40.94263510555498     
Qu       4654 E=      -66.4590477463 steps=  236 RMS= 0.97934E-04 Markov E=    -66.45904775     t=      644.6
 GROUPROTATION> Rotating group NH2 by    -42.22858890057493     
 GROUPROTATION> Rotating group CH2CH32 by     131.0554660074434     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.67126176422168     
Qu       4655 E=      -66.2238698973 steps=  217 RMS= 0.55510E-04 Markov E=    -66.45904775     t=      644.7
 GROUPROTATION> Rotating group CH2CH32 by    -83.29247264966367     
Qu       4656 E=      -67.5412845445 steps=  213 RMS= 0.28829E-04 Markov E=    -66.45904775     t=      644.9
 GROUPROTATION> Rotating group COO by    -170.6444829919884     
 GROUPROTATION> Rotating group NH2 by     38.46866104017018     
 GROUPROTATION> Rotating group CH2CH31 by    -79.81337429772914     
 GROUPROTATION> Rotating group CH2CH32 by     125.1081988918830     
 GROUPROTATION> Rotating group 2CH2CH3 by     51.26447700814509     
Qu       4657 E=      -65.1383475328 steps=  268 RMS= 0.52007E-04 Markov E=    -67.54128454     t=      645.0
 GROUPROTATION> Rotating group NH2 by     87.00552536323843     
 GROUPROTATION> Rotating group O2CH2CH3 by    -60.58566468652081     
Qu       4658 E=      -64.6215807632 steps=  264 RMS= 0.83454E-04 Markov E=    -65.13834753     t=      645.1
 GROUPROTATION> Rotating group CH2CH31 by    -69.38987331059775     
 GROUPROTATION> Rotating group CH2CH32 by     23.65592076197188     
 GROUPROTATION> Rotating group O2CH2CH3 by    -100.5906205304485     
Qu       4659 E=      -62.9669898342 steps=  244 RMS= 0.55733E-04 Markov E=    -64.62158076     t=      645.3
 GROUPROTATION> Rotating group COO by    -64.91424555294036     
 GROUPROTATION> Rotating group AMIDE by     16.66205507502946     
 GROUPROTATION> Rotating group O2CH2CH3 by    -68.90937328264003     
Qu       4660 E=      -63.7864179408 steps=  296 RMS= 0.43822E-04 Markov E=    -62.96698983     t=      645.5
 GROUPROTATION> Rotating group COO by    -143.9314059460648     
 GROUPROTATION> Rotating group NH2 by    -12.50708746870812     
 GROUPROTATION> Rotating group AMIDE by    -119.0067647178910     
Qu       4661 E=      -62.0960410757 steps=  269 RMS= 0.84671E-04 Markov E=    -63.78641794     t=      645.6
Qu       4662 E=      -62.0960410757 steps=    0 RMS= 0.84671E-04 Markov E=    -62.09604108     t=      645.6
 GROUPROTATION> Rotating group COO by    -63.18451979942449     
 GROUPROTATION> Rotating group CH2CH32 by    -171.7085448492469     
Qu       4663 E=      -63.8008431745 steps=  233 RMS= 0.20697E-04 Markov E=    -62.09604108     t=      645.7
 GROUPROTATION> Rotating group COO by     126.2348669062540     
 GROUPROTATION> Rotating group NH2 by     71.70333520936758     
 GROUPROTATION> Rotating group CH2CH32 by    -29.51815530402349     
 GROUPROTATION> Rotating group O2CH2CH3 by    -68.05555975779632     
Qu       4664 E=      -63.4099481465 steps=  272 RMS= 0.55125E-04 Markov E=    -63.80084317     t=      645.9
Qu       4665 E=      -63.8008431745 steps=    0 RMS= 0.20697E-04 Markov E=    -63.80084317     t=      645.9
 GROUPROTATION> Rotating group NH2 by     117.9157063423138     
 GROUPROTATION> Rotating group 2CH2CH3 by    -30.64351584537556     
 GROUPROTATION> Rotating group O2CH2CH3 by     102.4036933976530     
Qu       4666 E=      -62.6387007340 steps=  321 RMS= 0.47521E-04 Markov E=    -63.80084317     t=      646.1
 GROUPROTATION> Rotating group COO by    -7.025484222443021     
 GROUPROTATION> Rotating group NH2 by    -1.320893146973834     
 GROUPROTATION> Rotating group AMIDE by     118.9015909315006     
 GROUPROTATION> Rotating group CH2CH32 by    -51.74186334364733     
Qu       4667 E=      -64.9982469164 steps=  248 RMS= 0.77923E-04 Markov E=    -62.63870073     t=      646.2
 GROUPROTATION> Rotating group O2CH2CH3 by    -16.12597593370669     
Qu       4668 E=      -64.9982459279 steps=  211 RMS= 0.94808E-04 Markov E=    -64.99824692     t=      646.3
 GROUPROTATION> Rotating group COO by    -28.00133929157378     
 GROUPROTATION> Rotating group NH2 by    -8.113985206915361     
Qu       4669 E=      -64.9982465944 steps=  211 RMS= 0.88680E-04 Markov E=    -64.99824593     t=      646.5
 GROUPROTATION> Rotating group COO by     24.30516718580527     
 GROUPROTATION> Rotating group CH2CH32 by    -3.965173737914951     
 GROUPROTATION> Rotating group O2CH2CH3 by     168.6422191308326     
Qu       4670 E=      -63.9245530398 steps=  246 RMS= 0.57048E-04 Markov E=    -64.99824659     t=      646.6
 GROUPROTATION> Rotating group 2CH2CH3 by    -169.5930625194359     
Qu       4671 E=      -65.6952066230 steps=  244 RMS= 0.87655E-04 Markov E=    -64.99824659     t=      646.7
 GROUPROTATION> Rotating group COO by     160.2179875244641     
 GROUPROTATION> Rotating group NH2 by     140.7263773416683     
 GROUPROTATION> Rotating group CH2CH31 by     34.52919161398922     
Qu       4672 E=      -66.9138847708 steps=  239 RMS= 0.90451E-04 Markov E=    -65.69520662     t=      646.9
 GROUPROTATION> Rotating group COO by    -81.12136029234239     
 GROUPROTATION> Rotating group NH2 by    -78.03181579633421     
 GROUPROTATION> Rotating group AMIDE by     152.2376894053798     
Qu       4673 E=      -63.4099481762 steps=  251 RMS= 0.86848E-04 Markov E=    -66.91388477     t=      647.0
 GROUPROTATION> Rotating group COO by     120.9922697591276     
 GROUPROTATION> Rotating group NH2 by     49.56854709571524     
 GROUPROTATION> Rotating group CH2CH31 by    -108.3130770607446     
Qu       4674 E=      -65.2359959470 steps=  249 RMS= 0.68150E-04 Markov E=    -66.91388477     t=      647.1
 GROUPROTATION> Rotating group COO by     99.61237127362894     
 GROUPROTATION> Rotating group NH2 by    -63.43978005400044     
 GROUPROTATION> Rotating group AMIDE by    -103.4628445501504     
 GROUPROTATION> Rotating group CH2CH31 by    -86.98603901340323     
Qu       4675 E=      -64.4009359183 steps=  239 RMS= 0.61366E-04 Markov E=    -65.23599595     t=      647.3
 GROUPROTATION> Rotating group COO by     151.1000558132226     
 GROUPROTATION> Rotating group NH2 by    -98.61605923104776     
 GROUPROTATION> Rotating group AMIDE by    -126.7703398725435     
 GROUPROTATION> Rotating group CH2CH31 by    -101.9794484186779     
 GROUPROTATION> Rotating group CH2CH32 by    -169.5067328683817     
 GROUPROTATION> Rotating group 2CH2CH3 by    -110.1892722265165     
Qu       4676 E=      -61.3820948396 steps=  283 RMS= 0.71858E-04 Markov E=    -65.23599595     t=      647.4
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.24547284536145     
Qu       4677 E=      -65.2359959470 steps=  271 RMS= 0.58495E-04 Markov E=    -65.23599595     t=      647.6
 GROUPROTATION> Rotating group CH2CH31 by    -175.5596471546019     
 GROUPROTATION> Rotating group CH2CH32 by     104.6540500990212     
 GROUPROTATION> Rotating group 2CH2CH3 by    -164.9731685330015     
 GROUPROTATION> Rotating group O2CH2CH3 by    -142.9688256568997     
Qu       4678 E=      -59.9721105298 steps=  207 RMS= 0.70140E-04 Markov E=    -65.23599595     t=      647.7
 GROUPROTATION> Rotating group COO by    -57.91921421202574     
 GROUPROTATION> Rotating group NH2 by     36.86398006366120     
 GROUPROTATION> Rotating group AMIDE by    -83.07741395817051     
 GROUPROTATION> Rotating group CH2CH31 by    -88.66865310036626     
 GROUPROTATION> Rotating group CH2CH32 by    -63.01284661030988     
 GROUPROTATION> Rotating group 2CH2CH3 by    -26.34324671966549     
Qu       4679 E=      -64.4009355102 steps=  281 RMS= 0.43255E-04 Markov E=    -65.23599595     t=      647.9
 GROUPROTATION> Rotating group COO by    -125.2234175346510     
 GROUPROTATION> Rotating group NH2 by    -145.6326999462874     
 GROUPROTATION> Rotating group AMIDE by    -121.7633603990278     
Qu       4680 E=      -65.6762866556 steps=  227 RMS= 0.88249E-04 Markov E=    -64.40093551     t=      648.0
 GROUPROTATION> Rotating group COO by     5.246798723365682     
 GROUPROTATION> Rotating group NH2 by     80.19598490998561     
 GROUPROTATION> Rotating group AMIDE by     58.50655540659622     
 GROUPROTATION> Rotating group CH2CH31 by     159.3380794693113     
Qu       4681 E=      -65.2359963166 steps=  271 RMS= 0.67027E-04 Markov E=    -65.67628666     t=      648.1
 GROUPROTATION> Rotating group NH2 by    -24.83427089770034     
Qu       4682 E=      -65.2359962716 steps=  211 RMS= 0.53235E-04 Markov E=    -65.23599632     t=      648.3
 GROUPROTATION> Rotating group NH2 by    -54.78485360814739     
 GROUPROTATION> Rotating group AMIDE by    -143.9142220146798     
 GROUPROTATION> Rotating group CH2CH31 by    -48.20241483602133     
 GROUPROTATION> Rotating group 2CH2CH3 by    -79.94085018056447     
 GROUPROTATION> Rotating group O2CH2CH3 by    -97.40562622801271     
Qu       4683 E=      -59.2383016186 steps=  258 RMS= 0.99820E-04 Markov E=    -65.23599627     t=      648.4
Qu       4684 E=      -65.2359962716 steps=    0 RMS= 0.53235E-04 Markov E=    -65.23599627     t=      648.4
 GROUPROTATION> Rotating group COO by     99.04172963261114     
 GROUPROTATION> Rotating group NH2 by    -70.89373181690787     
 GROUPROTATION> Rotating group CH2CH31 by     94.50675156865682     
Qu       4685 E=      -65.6778330858 steps=  242 RMS= 0.70561E-04 Markov E=    -65.23599627     t=      648.5
 GROUPROTATION> Rotating group NH2 by    -150.7777310073737     
Qu       4686 E=      -66.3909806218 steps=  223 RMS= 0.73966E-04 Markov E=    -65.67783309     t=      648.7
 GROUPROTATION> Rotating group COO by     19.60039542207959     
 GROUPROTATION> Rotating group AMIDE by    -26.64681644485203     
 GROUPROTATION> Rotating group CH2CH31 by     154.6351174515843     
 GROUPROTATION> Rotating group 2CH2CH3 by    -13.55724223011341     
 GROUPROTATION> Rotating group O2CH2CH3 by     38.43112962449055     
Qu       4687 E=      -66.3446716617 steps=  251 RMS= 0.57324E-04 Markov E=    -66.39098062     t=      648.8
 GROUPROTATION> Rotating group COO by    -4.916655423751024     
 GROUPROTATION> Rotating group AMIDE by     72.70801694622705     
 GROUPROTATION> Rotating group CH2CH31 by    -56.85069691884824     
 GROUPROTATION> Rotating group CH2CH32 by     172.7217365614648     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.7648855728208     
Qu       4688 E=      -63.4540689701 steps=  346 RMS= 0.61413E-04 Markov E=    -66.34467166     t=      649.0
 GROUPROTATION> Rotating group COO by     166.2404631160563     
 GROUPROTATION> Rotating group NH2 by     52.66218665527795     
Qu       4689 E=      -63.4540692806 steps=  225 RMS= 0.64694E-04 Markov E=    -63.45406897     t=      649.1
 GROUPROTATION> Rotating group 2CH2CH3 by    -101.5117673748176     
 GROUPROTATION> Rotating group O2CH2CH3 by     133.2148596866061     
Qu       4690 E=      -67.0188036986 steps=  305 RMS= 0.91407E-04 Markov E=    -63.45406928     t=      649.3
 GROUPROTATION> Rotating group NH2 by     66.94084782067803     
 GROUPROTATION> Rotating group O2CH2CH3 by     80.54133265237890     
Qu       4691 E=      -65.2549830971 steps=  257 RMS= 0.46815E-04 Markov E=    -67.01880370     t=      649.4
 GROUPROTATION> Rotating group COO by    -148.8721893547769     
 GROUPROTATION> Rotating group NH2 by     98.74846609344903     
 GROUPROTATION> Rotating group CH2CH32 by    -120.6668662847778     
 GROUPROTATION> Rotating group 2CH2CH3 by    -122.1424031160184     
Qu       4692 E=      -61.9393175269 steps=  221 RMS= 0.84250E-04 Markov E=    -67.01880370     t=      649.6
 GROUPROTATION> Rotating group COO by    -21.51448531384353     
 GROUPROTATION> Rotating group CH2CH31 by     173.9528783448526     
 GROUPROTATION> Rotating group CH2CH32 by    -31.68043305464941     
 GROUPROTATION> Rotating group 2CH2CH3 by     73.57656945232065     
Qu       4693 E=      -67.7948994183 steps=  283 RMS= 0.60377E-04 Markov E=    -67.01880370     t=      649.7
 GROUPROTATION> Rotating group NH2 by    -44.81148303579992     
Qu       4694 E=      -67.7948994181 steps=  232 RMS= 0.57392E-04 Markov E=    -67.79489942     t=      649.9
 GROUPROTATION> Rotating group COO by     27.22580975581954     
 GROUPROTATION> Rotating group O2CH2CH3 by     143.2247999799977     
Qu       4695 E=      -65.2726343500 steps=  293 RMS= 0.83091E-04 Markov E=    -67.79489942     t=      650.0
 GROUPROTATION> Rotating group COO by    -11.77610438413359     
 GROUPROTATION> Rotating group NH2 by    -35.69364379755209     
Qu       4696 E=      -67.7948994148 steps=  216 RMS= 0.70114E-04 Markov E=    -67.79489942     t=      650.1
 GROUPROTATION> Rotating group COO by    -66.51399021671655     
 GROUPROTATION> Rotating group AMIDE by     76.12607814897201     
 GROUPROTATION> Rotating group CH2CH31 by    -23.14602757439532     
Qu       4697 E=      -67.7948994180 steps=  280 RMS= 0.70088E-04 Markov E=    -67.79489941     t=      650.3
 GROUPROTATION> Rotating group NH2 by    -34.07804940664541     
 GROUPROTATION> Rotating group CH2CH32 by     114.3224204929307     
 GROUPROTATION> Rotating group 2CH2CH3 by    -83.13127805049496     
Qu       4698 E=      -66.7417251670 steps=  301 RMS= 0.55221E-04 Markov E=    -67.79489942     t=      650.5
 GROUPROTATION> Rotating group COO by    -104.8676806225798     
 GROUPROTATION> Rotating group NH2 by     159.7422232176197     
 GROUPROTATION> Rotating group CH2CH32 by    -58.52608689202799     
Qu       4699 E=      -67.1538358034 steps=  260 RMS= 0.76067E-04 Markov E=    -67.79489942     t=      650.6
 GROUPROTATION> Rotating group COO by    -156.2863024426985     
 GROUPROTATION> Rotating group AMIDE by     13.69046899943141     
 GROUPROTATION> Rotating group CH2CH31 by     73.20237822280154     
 GROUPROTATION> Rotating group CH2CH32 by    -7.390723977900083     
Qu       4700 E=      -66.3207391320 steps=  242 RMS= 0.77462E-04 Markov E=    -67.15383580     t=      650.7
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    -179.7565856038381     
 GROUPROTATION> Rotating group NH2 by     26.74600957316226     
 GROUPROTATION> Rotating group AMIDE by    -155.3939601572610     
Qu       4701 E=      -64.9480479285 steps=  214 RMS= 0.40255E-04 Markov E=    -67.15383580     t=      650.9
 GROUPROTATION> Rotating group NH2 by     58.89689756346106     
Qu       4702 E=      -68.3789788914 steps=  204 RMS= 0.40207E-04 Markov E=    -67.15383580     t=      651.0
 GROUPROTATION> Rotating group AMIDE by    -37.45213119653103     
 GROUPROTATION> Rotating group CH2CH31 by     52.33361071959305     
 GROUPROTATION> Rotating group CH2CH32 by     156.6417483232801     
 GROUPROTATION> Rotating group 2CH2CH3 by    -40.40130303613459     
 GROUPROTATION> Rotating group O2CH2CH3 by    -106.7957907812059     
Qu       4703 E=      -64.3262257519 steps=  306 RMS= 0.73612E-04 Markov E=    -68.37897889     t=      651.2
 GROUPROTATION> Rotating group COO by     72.26199563096817     
 GROUPROTATION> Rotating group NH2 by     140.0014592128987     
 GROUPROTATION> Rotating group AMIDE by    -41.17719531095010     
Qu       4704 E=      -63.9949487089 steps=  272 RMS= 0.95188E-04 Markov E=    -64.32622575     t=      651.4
 GROUPROTATION> Rotating group AMIDE by     37.77280349240777     
 GROUPROTATION> Rotating group CH2CH31 by     11.32938631642801     
 GROUPROTATION> Rotating group CH2CH32 by     80.65734951508153     
Qu       4705 E=      -62.5635812987 steps=  268 RMS= 0.81205E-04 Markov E=    -63.99494871     t=      651.5
 GROUPROTATION> Rotating group NH2 by    -47.95093698262423     
 GROUPROTATION> Rotating group CH2CH31 by     105.1508181605432     
 GROUPROTATION> Rotating group 2CH2CH3 by     131.1894926466706     
Qu       4706 E=      -59.8348744227 steps=  275 RMS= 0.72111E-04 Markov E=    -63.99494871     t=      651.7
 GROUPROTATION> Rotating group AMIDE by    -112.3547259002094     
 GROUPROTATION> Rotating group CH2CH31 by    -141.0529063036516     
 GROUPROTATION> Rotating group CH2CH32 by     143.0653358788083     
Qu       4707 E=      -59.6165811494 steps=  242 RMS= 0.79107E-04 Markov E=    -63.99494871     t=      651.8
 GROUPROTATION> Rotating group COO by     146.2660674725011     
 GROUPROTATION> Rotating group NH2 by    -130.4537203596582     
 GROUPROTATION> Rotating group 2CH2CH3 by    -45.27099549274729     
Qu       4708 E=      -64.3262257916 steps=  220 RMS= 0.90856E-04 Markov E=    -63.99494871     t=      651.9
 GROUPROTATION> Rotating group NH2 by    -27.03790008238323     
 GROUPROTATION> Rotating group O2CH2CH3 by    -10.41925480701604     
Qu       4709 E=      -64.3262258599 steps=  200 RMS= 0.92821E-04 Markov E=    -64.32622579     t=      652.0
 GROUPROTATION> Rotating group NH2 by    -178.2434367939782     
 GROUPROTATION> Rotating group AMIDE by     126.1117983536725     
Qu       4710 E=      -59.4780134087 steps=  248 RMS= 0.91318E-04 Markov E=    -64.32622586     t=      652.2
 GROUPROTATION> Rotating group NH2 by     159.0894471323723     
Qu       4711 E=      -63.9949488913 steps=  250 RMS= 0.96370E-04 Markov E=    -64.32622586     t=      652.3
 GROUPROTATION> Rotating group NH2 by    -145.5866549628383     
 GROUPROTATION> Rotating group AMIDE by    -56.49364803281308     
 GROUPROTATION> Rotating group CH2CH32 by     99.60990313366133     
 GROUPROTATION> Rotating group 2CH2CH3 by    -139.0312940928128     
Qu       4712 E=      -64.0051125613 steps=  419 RMS= 0.71478E-04 Markov E=    -64.32622586     t=      652.6
 GROUPROTATION> Rotating group COO by    -93.56590510783802     
 GROUPROTATION> Rotating group AMIDE by     45.43982036597603     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.2734693492958     
 GROUPROTATION> Rotating group O2CH2CH3 by    -142.6306332735050     
Qu       4713 E=      -46.2367279540 steps=  324 RMS= 0.97235E-04 Markov E=    -64.00511256     t=      652.8
 GROUPROTATION> Rotating group COO by    -163.2352281179515     
 GROUPROTATION> Rotating group AMIDE by    -171.6335767137454     
 GROUPROTATION> Rotating group CH2CH31 by     121.2896885127912     
 GROUPROTATION> Rotating group CH2CH32 by     113.2844447877482     
 GROUPROTATION> Rotating group 2CH2CH3 by     139.5170933547346     
Qu       4714 E=      -60.9334604529 steps=  309 RMS= 0.64452E-04 Markov E=    -64.00511256     t=      652.9
 GROUPROTATION> Rotating group NH2 by     140.5924318386875     
 GROUPROTATION> Rotating group AMIDE by     141.1828701377011     
Qu       4715 E=      -62.9120838565 steps=  227 RMS= 0.89300E-04 Markov E=    -64.00511256     t=      653.1
 GROUPROTATION> Rotating group COO by     66.17049511142675     
 GROUPROTATION> Rotating group NH2 by     174.9397194405198     
 GROUPROTATION> Rotating group AMIDE by     18.68759856968394     
 GROUPROTATION> Rotating group CH2CH31 by     102.9564375113576     
 GROUPROTATION> Rotating group CH2CH32 by    -69.29233447222857     
 GROUPROTATION> Rotating group O2CH2CH3 by     143.4010638715335     
Qu       4716 E=      -63.8008436049 steps=  301 RMS= 0.76523E-04 Markov E=    -62.91208386     t=      653.2
 GROUPROTATION> Rotating group AMIDE by     129.8545042411764     
Qu       4717 E=      -65.6846339901 steps=  224 RMS= 0.69781E-04 Markov E=    -63.80084360     t=      653.4
 GROUPROTATION> Rotating group COO by    -150.6757856982949     
 GROUPROTATION> Rotating group NH2 by     68.27634715472949     
 GROUPROTATION> Rotating group O2CH2CH3 by    -110.7368191427942     
Qu       4718 E=      -65.6778330855 steps=  295 RMS= 0.76884E-04 Markov E=    -65.68463399     t=      653.5
 GROUPROTATION> Rotating group AMIDE by     144.4782493493369     
 GROUPROTATION> Rotating group 2CH2CH3 by    -78.52163263372968     
 GROUPROTATION> Rotating group O2CH2CH3 by    -115.2048603353086     
Qu       4719 E=      -59.7150652910 steps=  261 RMS= 0.50818E-04 Markov E=    -65.67783309     t=      653.7
 GROUPROTATION> Rotating group COO by    -129.2066656942211     
 GROUPROTATION> Rotating group NH2 by    -133.8130434695037     
 GROUPROTATION> Rotating group AMIDE by     66.68160204537850     
 GROUPROTATION> Rotating group CH2CH32 by    -39.10623127918001     
 GROUPROTATION> Rotating group O2CH2CH3 by     98.48396297927921     
Qu       4720 E=      -63.8008436050 steps=  301 RMS= 0.90778E-04 Markov E=    -65.67783309     t=      653.8
 GROUPROTATION> Rotating group COO by    -85.15323151748773     
 GROUPROTATION> Rotating group NH2 by     66.11176761792751     
Qu       4721 E=      -66.9138843891 steps=  231 RMS= 0.34826E-04 Markov E=    -65.67783309     t=      654.0
 GROUPROTATION> Rotating group COO by    -3.986550599822110     
 GROUPROTATION> Rotating group NH2 by     4.647788893813503     
 GROUPROTATION> Rotating group CH2CH31 by     104.0305881155125     
 GROUPROTATION> Rotating group 2CH2CH3 by     46.38774138280017     
Qu       4722 E=      -66.7792600432 steps=  226 RMS= 0.63065E-04 Markov E=    -66.91388439     t=      654.1
 GROUPROTATION> Rotating group COO by    -45.92536983353898     
 GROUPROTATION> Rotating group NH2 by     178.8675748880643     
Qu       4723 E=      -66.3446716601 steps=  233 RMS= 0.40286E-04 Markov E=    -66.77926004     t=      654.2
 GROUPROTATION> Rotating group CH2CH32 by     160.4256624712986     
Qu       4724 E=      -67.5412845544 steps=  221 RMS= 0.27677E-04 Markov E=    -66.77926004     t=      654.4
 GROUPROTATION> Rotating group COO by     105.6068538461507     
 GROUPROTATION> Rotating group NH2 by    -59.30742555759593     
 GROUPROTATION> Rotating group AMIDE by     60.30326973913004     
 GROUPROTATION> Rotating group CH2CH31 by     89.23863292919562     
Qu       4725 E=      -68.3789792759 steps=  263 RMS= 0.56147E-04 Markov E=    -67.54128455     t=      654.5
 GROUPROTATION> Rotating group COO by    -12.46707612607654     
 GROUPROTATION> Rotating group AMIDE by    -110.2838778828758     
 GROUPROTATION> Rotating group CH2CH31 by    -118.9279296326243     
 GROUPROTATION> Rotating group CH2CH32 by     17.18429980872971     
Qu       4726 E=      -65.1370380079 steps=  224 RMS= 0.47828E-04 Markov E=    -68.37897928     t=      654.6
 GROUPROTATION> Rotating group NH2 by     137.8409836962500     
 GROUPROTATION> Rotating group CH2CH32 by    -25.74728951643084     
Qu       4727 E=      -67.7948994183 steps=  225 RMS= 0.69146E-04 Markov E=    -68.37897928     t=      654.8
 GROUPROTATION> Rotating group COO by     53.06829875528613     
 GROUPROTATION> Rotating group NH2 by    -34.19602478080907     
 GROUPROTATION> Rotating group CH2CH31 by    -7.175169367574927     
 GROUPROTATION> Rotating group CH2CH32 by    -103.4832848616667     
Qu       4728 E=      -64.6721275340 steps=  205 RMS= 0.76657E-04 Markov E=    -67.79489942     t=      654.9
 GROUPROTATION> Rotating group COO by    -2.769107942259845     
 GROUPROTATION> Rotating group NH2 by    -23.17252402071555     
 GROUPROTATION> Rotating group AMIDE by     148.0572395030460     
 GROUPROTATION> Rotating group CH2CH32 by     15.71433322039127     
Qu       4729 E=      -63.0002980402 steps=  232 RMS= 0.33274E-04 Markov E=    -64.67212753     t=      655.0
 GROUPROTATION> Rotating group NH2 by    -28.11791338568258     
 GROUPROTATION> Rotating group AMIDE by    -53.07506008268226     
 GROUPROTATION> Rotating group CH2CH31 by    -45.28953158826786     
Qu       4730 E=      -63.0002980401 steps=  257 RMS= 0.32944E-04 Markov E=    -63.00029804     t=      655.1
Qu       4731 E=      -63.0002980401 steps=    0 RMS= 0.32944E-04 Markov E=    -63.00029804     t=      655.1
 GROUPROTATION> Rotating group COO by    -44.13584072260178     
 GROUPROTATION> Rotating group CH2CH31 by    -163.5008402691243     
 GROUPROTATION> Rotating group O2CH2CH3 by     174.4558743827518     
Qu       4732 E=      -59.6165811987 steps=  220 RMS= 0.66329E-04 Markov E=    -63.00029804     t=      655.3
 GROUPROTATION> Rotating group COO by    -29.72460703754176     
 GROUPROTATION> Rotating group NH2 by     79.70612348181700     
 GROUPROTATION> Rotating group CH2CH31 by     161.9306974489397     
 GROUPROTATION> Rotating group O2CH2CH3 by    -10.58751270312920     
Qu       4733 E=      -63.4099481772 steps=  233 RMS= 0.28690E-04 Markov E=    -63.00029804     t=      655.4
 GROUPROTATION> Rotating group NH2 by     45.12057265029425     
 GROUPROTATION> Rotating group CH2CH31 by    -45.32148545907712     
 GROUPROTATION> Rotating group O2CH2CH3 by     11.19692720369847     
Qu       4734 E=      -63.4099481763 steps=  235 RMS= 0.89461E-04 Markov E=    -63.40994818     t=      655.5
 GROUPROTATION> Rotating group 2CH2CH3 by    -38.98929334631367     
Qu       4735 E=      -63.4099481766 steps=  244 RMS= 0.65686E-04 Markov E=    -63.40994818     t=      655.7
 GROUPROTATION> Rotating group COO by    -133.7971961438080     
 GROUPROTATION> Rotating group NH2 by    -161.5896175752697     
 GROUPROTATION> Rotating group AMIDE by    -159.9234591743723     
 GROUPROTATION> Rotating group CH2CH31 by    -46.15155599698264     
 GROUPROTATION> Rotating group CH2CH32 by    -29.73761638139633     
 GROUPROTATION> Rotating group O2CH2CH3 by     120.3814738908293     
Qu       4736 E=      -65.3581769958 steps=  322 RMS= 0.71307E-04 Markov E=    -63.40994818     t=      655.8
 GROUPROTATION> Rotating group COO by     53.54166681970369     
 GROUPROTATION> Rotating group NH2 by    -5.175650725024774     
 GROUPROTATION> Rotating group AMIDE by    -67.26536068406834     
 GROUPROTATION> Rotating group CH2CH32 by     104.9649971799695     
Qu       4737 E=      -65.2549827283 steps=  311 RMS= 0.45323E-04 Markov E=    -65.35817700     t=      656.0
 GROUPROTATION> Rotating group COO by     166.9434762611918     
 GROUPROTATION> Rotating group NH2 by     35.71120450587534     
 GROUPROTATION> Rotating group CH2CH31 by     71.59329804047753     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.9284545969966     
Qu       4738 E=      -64.2293076545 steps=  312 RMS= 0.76355E-04 Markov E=    -65.25498273     t=      656.2
 GROUPROTATION> Rotating group NH2 by    -35.78892970917669     
 GROUPROTATION> Rotating group AMIDE by     123.7028960782677     
 GROUPROTATION> Rotating group CH2CH32 by    -151.8257036872645     
Qu       4739 E=      -63.8008431726 steps=  262 RMS= 0.73177E-04 Markov E=    -65.25498273     t=      656.4
 GROUPROTATION> Rotating group COO by    -87.59195001784580     
 GROUPROTATION> Rotating group NH2 by     11.13130358366439     
 GROUPROTATION> Rotating group AMIDE by     163.2985338902739     
 GROUPROTATION> Rotating group CH2CH31 by     57.79160352411118     
 GROUPROTATION> Rotating group CH2CH32 by    -136.8431025842717     
 GROUPROTATION> Rotating group 2CH2CH3 by    -1.602428059499310     
Qu       4740 E=      -65.0397016051 steps=  247 RMS= 0.21930E-04 Markov E=    -65.25498273     t=      656.5
 GROUPROTATION> Rotating group COO by    -56.20279548487704     
 GROUPROTATION> Rotating group NH2 by    -49.78195016439907     
 GROUPROTATION> Rotating group AMIDE by     70.96024738524905     
Qu       4741 E=      -65.0397016048 steps=  246 RMS= 0.38560E-04 Markov E=    -65.03970161     t=      656.6
 GROUPROTATION> Rotating group NH2 by     135.2905890300573     
 GROUPROTATION> Rotating group AMIDE by     124.9332775609735     
 GROUPROTATION> Rotating group CH2CH31 by    -32.95149837262337     
 GROUPROTATION> Rotating group 2CH2CH3 by    -52.23430875719692     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.7224145071891     
Qu       4742 E=      -64.4450548413 steps=  263 RMS= 0.59020E-04 Markov E=    -65.03970160     t=      656.8
 GROUPROTATION> Rotating group NH2 by     1.246563135176260     
 GROUPROTATION> Rotating group CH2CH31 by     26.76404477606953     
 GROUPROTATION> Rotating group CH2CH32 by     6.176859534972969     
Qu       4743 E=      -65.0397015675 steps=  210 RMS= 0.73676E-04 Markov E=    -65.03970160     t=      656.9
 GROUPROTATION> Rotating group COO by     91.11378845070567     
 GROUPROTATION> Rotating group CH2CH31 by    -106.5713572330081     
Qu       4744 E=      -63.8008431745 steps=  240 RMS= 0.97230E-05 Markov E=    -65.03970157     t=      657.0
 GROUPROTATION> Rotating group COO by    -79.03840029014380     
 GROUPROTATION> Rotating group NH2 by    -8.780484388110548     
 GROUPROTATION> Rotating group AMIDE by     61.46087465824967     
 GROUPROTATION> Rotating group CH2CH31 by     151.1304457479168     
 GROUPROTATION> Rotating group 2CH2CH3 by     160.9278336969096     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.53450936464387     
Qu       4745 E=      -63.3626541280 steps=  297 RMS= 0.44440E-04 Markov E=    -63.80084317     t=      657.2
 GROUPROTATION> Rotating group NH2 by     9.388596455034834     
 GROUPROTATION> Rotating group AMIDE by     9.461685731759406     
 GROUPROTATION> Rotating group O2CH2CH3 by     162.3291372690503     
Qu       4746 E=      -63.8008431735 steps=  312 RMS= 0.63504E-04 Markov E=    -63.36265413     t=      657.4
 GROUPROTATION> Rotating group NH2 by    -72.62213864148879     
 GROUPROTATION> Rotating group CH2CH31 by     13.32139165304785     
 GROUPROTATION> Rotating group CH2CH32 by    -81.07833436304027     
Qu       4747 E=      -61.7894936104 steps=  212 RMS= 0.95411E-04 Markov E=    -63.80084317     t=      657.5
 GROUPROTATION> Rotating group COO by     102.3005949726764     
 GROUPROTATION> Rotating group NH2 by     21.48512620715191     
Qu       4748 E=      -63.8008436062 steps=  228 RMS= 0.27596E-04 Markov E=    -63.80084317     t=      657.6
 GROUPROTATION> Rotating group COO by    -10.92955884075151     
 GROUPROTATION> Rotating group AMIDE by     22.71315638404495     
 GROUPROTATION> Rotating group CH2CH32 by     48.25606186795906     
 GROUPROTATION> Rotating group 2CH2CH3 by     173.5724963435469     
Qu       4749 E=      -65.3106666107 steps=  316 RMS= 0.92062E-04 Markov E=    -63.80084361     t=      657.8
 GROUPROTATION> Rotating group COO by     88.67662881879879     
 GROUPROTATION> Rotating group NH2 by     7.727112255729853     
 GROUPROTATION> Rotating group AMIDE by     167.9146852587309     
 GROUPROTATION> Rotating group CH2CH31 by     67.44745158728411     
 GROUPROTATION> Rotating group CH2CH32 by    -35.56413019001322     
Qu       4750 E=      -67.1212040989 steps=  263 RMS= 0.19924E-04 Markov E=    -65.31066661     t=      658.0
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     65.58353389786095     
 GROUPROTATION> Rotating group NH2 by     170.5863839111539     
 GROUPROTATION> Rotating group CH2CH31 by    -155.5200254800107     
Qu       4751 E=      -66.3207391316 steps=  248 RMS= 0.71564E-04 Markov E=    -67.12120410     t=      658.1
 GROUPROTATION> Rotating group COO by     66.99988529723176     
 GROUPROTATION> Rotating group NH2 by    -67.54343862756903     
 GROUPROTATION> Rotating group CH2CH31 by    -115.3784148405125     
Qu       4752 E=      -67.7948992266 steps=  223 RMS= 0.98485E-04 Markov E=    -66.32073913     t=      658.2
 GROUPROTATION> Rotating group COO by    -114.0650503302483     
 GROUPROTATION> Rotating group NH2 by    -142.1895781756832     
 GROUPROTATION> Rotating group O2CH2CH3 by    -125.0579129910379     
Qu       4753 E=      -65.7929311297 steps=  261 RMS= 0.76710E-04 Markov E=    -67.79489923     t=      658.4
 GROUPROTATION> Rotating group COO by     12.65666437047761     
 GROUPROTATION> Rotating group NH2 by     22.28002972205553     
 GROUPROTATION> Rotating group CH2CH32 by    -114.1190244284884     
 GROUPROTATION> Rotating group 2CH2CH3 by    -80.21306731128014     
 GROUPROTATION> Rotating group O2CH2CH3 by    -45.01370962798254     
Qu       4754 E=      -57.1737755392 steps=  249 RMS= 0.51129E-04 Markov E=    -67.79489923     t=      658.5
 GROUPROTATION> Rotating group NH2 by    -15.65105326739815     
 GROUPROTATION> Rotating group AMIDE by     144.0674117921655     
 GROUPROTATION> Rotating group 2CH2CH3 by     139.7185860895080     
 GROUPROTATION> Rotating group O2CH2CH3 by    -6.838440873289269     
Qu       4755 E=      -63.6845029033 steps=  280 RMS= 0.76629E-04 Markov E=    -67.79489923     t=      658.7
 GROUPROTATION> Rotating group COO by    -117.9163551955678     
 GROUPROTATION> Rotating group NH2 by    -159.0587944906383     
 GROUPROTATION> Rotating group CH2CH32 by    -116.6642305432369     
Qu       4756 E=      -65.2359959471 steps=  243 RMS= 0.66452E-04 Markov E=    -67.79489923     t=      658.8
 GROUPROTATION> Rotating group COO by    -138.7273929900787     
 GROUPROTATION> Rotating group CH2CH32 by     66.79248292981106     
 GROUPROTATION> Rotating group O2CH2CH3 by     108.2059757541759     
Qu       4757 E=      -65.4411444870 steps=  256 RMS= 0.55780E-04 Markov E=    -67.79489923     t=      658.9
 GROUPROTATION> Rotating group CH2CH32 by     37.09563213430476     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.9228514333525     
Qu       4758 E=      -65.2726343499 steps=  409 RMS= 0.93106E-04 Markov E=    -67.79489923     t=      659.2
 GROUPROTATION> Rotating group NH2 by     53.53939976032367     
 GROUPROTATION> Rotating group O2CH2CH3 by     9.854580688444576     
Qu       4759 E=      -67.7948994187 steps=  227 RMS= 0.29747E-04 Markov E=    -67.79489923     t=      659.3
 GROUPROTATION> Rotating group COO by    -172.5574504336442     
 GROUPROTATION> Rotating group CH2CH31 by     36.13493367107193     
Qu       4760 E=      -67.7948991706 steps=  226 RMS= 0.73166E-04 Markov E=    -67.79489942     t=      659.4
 GROUPROTATION> Rotating group COO by     66.81302262372499     
 GROUPROTATION> Rotating group CH2CH31 by     84.76924570994078     
 GROUPROTATION> Rotating group O2CH2CH3 by    -123.7649230095143     
Qu       4761 E=      -64.8363342090 steps=  313 RMS= 0.57184E-04 Markov E=    -67.79489917     t=      659.6
 GROUPROTATION> Rotating group COO by     78.43986205947824     
 GROUPROTATION> Rotating group NH2 by     29.09691373144459     
 GROUPROTATION> Rotating group CH2CH32 by     123.1162129968189     
Qu       4762 E=      -62.1847740264 steps=  246 RMS= 0.39263E-04 Markov E=    -64.83633421     t=      659.8
 GROUPROTATION> Rotating group COO by    -117.0111306157547     
 GROUPROTATION> Rotating group NH2 by    -134.0295379250768     
 GROUPROTATION> Rotating group AMIDE by    -75.37814176700074     
 GROUPROTATION> Rotating group O2CH2CH3 by    -34.82153495693929     
Qu       4763 E=      -65.1766717272 steps=  243 RMS= 0.89619E-04 Markov E=    -64.83633421     t=      659.9
 GROUPROTATION> Rotating group 2CH2CH3 by    -138.5152146793901     
Qu       4764 E=      -59.9721108130 steps=  209 RMS= 0.59152E-04 Markov E=    -65.17667173     t=      660.0
 GROUPROTATION> Rotating group NH2 by    -73.24863333573850     
 GROUPROTATION> Rotating group AMIDE by     87.91462402690763     
 GROUPROTATION> Rotating group CH2CH31 by     21.26366225799721     
Qu       4765 E=      -64.0695960801 steps=  264 RMS= 0.20996E-04 Markov E=    -65.17667173     t=      660.2
 GROUPROTATION> Rotating group AMIDE by     38.50464527059469     
 GROUPROTATION> Rotating group CH2CH31 by     98.46996583941265     
 GROUPROTATION> Rotating group CH2CH32 by    -110.5013749889147     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.3958942460990     
Qu       4766 E=      -65.6872612327 steps=  234 RMS= 0.80567E-04 Markov E=    -65.17667173     t=      660.3
 GROUPROTATION> Rotating group NH2 by     126.9375380130871     
 GROUPROTATION> Rotating group CH2CH31 by     79.39426899585546     
 GROUPROTATION> Rotating group CH2CH32 by     49.86779391428398     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.29519252371321     
Qu       4767 E=      -66.3446719141 steps=  234 RMS= 0.47975E-04 Markov E=    -65.68726123     t=      660.4
 GROUPROTATION> Rotating group COO by     2.446124977170250     
 GROUPROTATION> Rotating group CH2CH31 by     100.4045740949722     
 GROUPROTATION> Rotating group O2CH2CH3 by     167.2254271091074     
Qu       4768 E=      -61.8569446874 steps=  266 RMS= 0.77276E-04 Markov E=    -66.34467191     t=      660.6
 GROUPROTATION> Rotating group COO by     176.3157632588321     
 GROUPROTATION> Rotating group AMIDE by    -12.07037946032566     
Qu       4769 E=      -66.3446716163 steps=  215 RMS= 0.90068E-04 Markov E=    -66.34467191     t=      660.7
 GROUPROTATION> Rotating group NH2 by    -3.398207307870129     
 GROUPROTATION> Rotating group CH2CH32 by    -43.53696070426022     
Qu       4770 E=      -66.3446716623 steps=  228 RMS= 0.18058E-04 Markov E=    -66.34467162     t=      660.8
 GROUPROTATION> Rotating group COO by    -153.6370087643783     
 GROUPROTATION> Rotating group NH2 by     45.77536827101860     
 GROUPROTATION> Rotating group AMIDE by    -152.7115000352830     
 GROUPROTATION> Rotating group CH2CH32 by    -114.2349983554733     
 GROUPROTATION> Rotating group O2CH2CH3 by    -165.4344617434828     
Qu       4771 E=      -62.5224421496 steps=  277 RMS= 0.88148E-04 Markov E=    -66.34467166     t=      661.0
 GROUPROTATION> Rotating group COO by    -157.9367664720812     
 GROUPROTATION> Rotating group CH2CH31 by     171.0121618710442     
Qu       4772 E=      -64.6721276023 steps=  242 RMS= 0.61110E-04 Markov E=    -66.34467166     t=      661.1
 GROUPROTATION> Rotating group NH2 by     15.04530180770895     
 GROUPROTATION> Rotating group 2CH2CH3 by     120.6776160996210     
Qu       4773 E=      -61.6618753866 steps=  295 RMS= 0.36311E-04 Markov E=    -66.34467166     t=      661.3
 GROUPROTATION> Rotating group COO by     103.9312204159139     
 GROUPROTATION> Rotating group NH2 by    -136.7887968026403     
 GROUPROTATION> Rotating group AMIDE by     107.6398341028211     
 GROUPROTATION> Rotating group CH2CH32 by     117.2305306904096     
Qu       4774 E=      -67.5412848709 steps=  288 RMS= 0.50052E-04 Markov E=    -66.34467166     t=      661.5
 GROUPROTATION> Rotating group COO by    -105.3715358349867     
 GROUPROTATION> Rotating group CH2CH31 by     72.69590202267956     
 GROUPROTATION> Rotating group CH2CH32 by    -139.8780973163958     
Qu       4775 E=      -64.9409658082 steps=  241 RMS= 0.75145E-04 Markov E=    -67.54128487     t=      661.6
 GROUPROTATION> Rotating group COO by    -59.09588855516346     
 GROUPROTATION> Rotating group AMIDE by     111.6371591346114     
 GROUPROTATION> Rotating group CH2CH31 by     28.94966584384746     
 GROUPROTATION> Rotating group CH2CH32 by     153.4543645822293     
 GROUPROTATION> Rotating group 2CH2CH3 by     6.994676099165389     
Qu       4776 E=      -66.4590481313 steps=  279 RMS= 0.63032E-04 Markov E=    -67.54128487     t=      661.7
 GROUPROTATION> Rotating group NH2 by     167.6859033501186     
 GROUPROTATION> Rotating group CH2CH31 by     165.6842325943167     
 GROUPROTATION> Rotating group CH2CH32 by    -93.84270210548870     
Qu       4777 E=      -67.7948994173 steps=  239 RMS= 0.74985E-04 Markov E=    -66.45904813     t=      661.9
 GROUPROTATION> Rotating group COO by     138.5147461363973     
 GROUPROTATION> Rotating group NH2 by     64.50900346257362     
 GROUPROTATION> Rotating group CH2CH32 by     172.4684067215738     
Qu       4778 E=      -66.7417248860 steps=  260 RMS= 0.75335E-04 Markov E=    -67.79489942     t=      662.0
 GROUPROTATION> Rotating group COO by     40.39954372560742     
 GROUPROTATION> Rotating group NH2 by     98.14188451818220     
 GROUPROTATION> Rotating group AMIDE by     19.49021866738306     
 GROUPROTATION> Rotating group 2CH2CH3 by     42.85398361699961     
Qu       4779 E=      -66.0781738311 steps=  236 RMS= 0.59217E-04 Markov E=    -66.74172489     t=      662.2
 GROUPROTATION> Rotating group COO by    -136.5523137308840     
 GROUPROTATION> Rotating group NH2 by     143.9818354708880     
 GROUPROTATION> Rotating group AMIDE by    -35.82420299554933     
 GROUPROTATION> Rotating group CH2CH31 by     18.92928631485393     
Qu       4780 E=      -66.0781743491 steps=  224 RMS= 0.50507E-04 Markov E=    -66.74172489     t=      662.3
 GROUPROTATION> Rotating group CH2CH31 by     52.24591494209131     
 GROUPROTATION> Rotating group CH2CH32 by     126.9810512192728     
Qu       4781 E=      -65.6952070813 steps=  294 RMS= 0.63502E-04 Markov E=    -66.07817435     t=      662.4
 GROUPROTATION> Rotating group COO by    -40.64190784389308     
 GROUPROTATION> Rotating group AMIDE by     89.71272211045414     
 GROUPROTATION> Rotating group CH2CH32 by    -42.64342209595210     
 GROUPROTATION> Rotating group O2CH2CH3 by     128.1464482428437     
Qu       4782 E=      -62.6387013949 steps=  276 RMS= 0.51308E-04 Markov E=    -65.69520708     t=      662.6
 GROUPROTATION> Rotating group COO by     43.97939899908692     
 GROUPROTATION> Rotating group CH2CH31 by    -132.6104862878959     
 GROUPROTATION> Rotating group CH2CH32 by     88.98824135362082     
Qu       4783 E=      -62.5213321762 steps=  217 RMS= 0.51372E-04 Markov E=    -62.63870139     t=      662.7
 GROUPROTATION> Rotating group COO by     69.01149111089042     
 GROUPROTATION> Rotating group CH2CH31 by    -22.17846591130379     
Qu       4784 E=      -62.5213321322 steps=  228 RMS= 0.96992E-04 Markov E=    -62.52133218     t=      662.8
 GROUPROTATION> Rotating group COO by     140.5752553015556     
 GROUPROTATION> Rotating group NH2 by    -177.3560354957145     
Qu       4785 E=      -63.6845022346 steps=  212 RMS= 0.86397E-04 Markov E=    -62.52133213     t=      663.0
 GROUPROTATION> Rotating group NH2 by     42.94250662936656     
 GROUPROTATION> Rotating group 2CH2CH3 by    -77.20797222036754     
Qu       4786 E=      -66.1531486822 steps=  233 RMS= 0.90952E-04 Markov E=    -63.68450223     t=      663.1
 GROUPROTATION> Rotating group AMIDE by    -80.78014249593450     
 GROUPROTATION> Rotating group CH2CH31 by    -147.9049595039465     
 GROUPROTATION> Rotating group CH2CH32 by    -8.530097076841372     
 GROUPROTATION> Rotating group O2CH2CH3 by    -38.57053690640590     
Qu       4787 E=      -63.9035971913 steps=  275 RMS= 0.51759E-04 Markov E=    -66.15314868     t=      663.3
 GROUPROTATION> Rotating group COO by    -56.80362084588025     
 GROUPROTATION> Rotating group AMIDE by     151.3932607693403     
 GROUPROTATION> Rotating group CH2CH31 by     99.78583010524970     
 GROUPROTATION> Rotating group CH2CH32 by     176.6453505521101     
 GROUPROTATION> Rotating group 2CH2CH3 by    -23.01336683279526     
Qu       4788 E=      -66.3909806437 steps=  279 RMS= 0.63084E-04 Markov E=    -66.15314868     t=      663.4
 GROUPROTATION> Rotating group COO by     116.4700844317937     
 GROUPROTATION> Rotating group NH2 by    -40.52809749121138     
 GROUPROTATION> Rotating group CH2CH32 by    -19.96860691242020     
 GROUPROTATION> Rotating group 2CH2CH3 by     30.12480142544615     
Qu       4789 E=      -66.3909809105 steps=  242 RMS= 0.41030E-04 Markov E=    -66.39098064     t=      663.5
 GROUPROTATION> Rotating group COO by    -45.26623769991813     
 GROUPROTATION> Rotating group NH2 by    -140.5420923385429     
 GROUPROTATION> Rotating group AMIDE by     128.1260626521469     
 GROUPROTATION> Rotating group CH2CH31 by     112.3633784822147     
Qu       4790 E=      -64.4009359839 steps=  302 RMS= 0.49379E-04 Markov E=    -66.39098091     t=      663.7
 GROUPROTATION> Rotating group CH2CH32 by     108.7755512349447     
 GROUPROTATION> Rotating group 2CH2CH3 by    -165.5847069192693     
 GROUPROTATION> Rotating group O2CH2CH3 by     176.4549809270837     
Qu       4791 E=      -57.7748774716 steps=  205 RMS= 0.94091E-04 Markov E=    -64.40093598     t=      663.8
 GROUPROTATION> Rotating group NH2 by     170.1320818971262     
 GROUPROTATION> Rotating group 2CH2CH3 by    -45.47160619306635     
Qu       4792 E=      -64.5087495268 steps=  260 RMS= 0.57991E-04 Markov E=    -64.40093598     t=      664.0
 GROUPROTATION> Rotating group NH2 by     96.67205790015761     
 GROUPROTATION> Rotating group AMIDE by     9.038492325694669     
 GROUPROTATION> Rotating group 2CH2CH3 by     76.36553674339058     
Qu       4793 E=      -63.8704543054 steps=  261 RMS= 0.88832E-04 Markov E=    -64.50874953     t=      664.1
 GROUPROTATION> Rotating group CH2CH31 by    -169.3285577491631     
 GROUPROTATION> Rotating group CH2CH32 by    -21.18795798398345     
 GROUPROTATION> Rotating group O2CH2CH3 by     94.21667105151587     
Qu       4794 E=      -61.5866570024 steps=  289 RMS= 0.72551E-04 Markov E=    -64.50874953     t=      664.3
 GROUPROTATION> Rotating group COO by    -108.0008569350358     
 GROUPROTATION> Rotating group CH2CH31 by     59.63253451472625     
 GROUPROTATION> Rotating group CH2CH32 by     23.90920385959852     
Qu       4795 E=      -64.5087491531 steps=  235 RMS= 0.43220E-04 Markov E=    -64.50874953     t=      664.4
 GROUPROTATION> Rotating group NH2 by     102.3920087359653     
 GROUPROTATION> Rotating group CH2CH31 by    -81.10763002744886     
Qu       4796 E=      -63.4099476390 steps=  235 RMS= 0.30960E-04 Markov E=    -64.50874915     t=      664.6
 GROUPROTATION> Rotating group COO by    -167.6429613250027     
 GROUPROTATION> Rotating group NH2 by    -129.4483667075632     
 GROUPROTATION> Rotating group CH2CH31 by    -53.59579885522001     
 GROUPROTATION> Rotating group CH2CH32 by     113.1052451076967     
Qu       4797 E=      -65.3106668099 steps=  238 RMS= 0.59397E-04 Markov E=    -63.40994764     t=      664.7
 GROUPROTATION> Rotating group COO by     66.34941176285172     
 GROUPROTATION> Rotating group CH2CH31 by     59.65956230666174     
 GROUPROTATION> Rotating group CH2CH32 by    -154.9717764702976     
 GROUPROTATION> Rotating group 2CH2CH3 by    -139.2566817272915     
Qu       4798 E=      -60.1513137164 steps=  261 RMS= 0.53642E-04 Markov E=    -65.31066681     t=      664.8
 GROUPROTATION> Rotating group COO by    -80.30535347059923     
 GROUPROTATION> Rotating group NH2 by    -125.6645335009843     
 GROUPROTATION> Rotating group AMIDE by    -177.8651486013351     
 GROUPROTATION> Rotating group O2CH2CH3 by    -60.47174455682234     
Qu       4799 E=      -67.5682017809 steps=  297 RMS= 0.50347E-04 Markov E=    -65.31066681     t=      665.0
 GROUPROTATION> Rotating group COO by     19.62335564825614     
 GROUPROTATION> Rotating group AMIDE by     102.3076560131190     
 GROUPROTATION> Rotating group 2CH2CH3 by    -128.4580835612076     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.36061294642350     
Qu       4800 E=      -62.5084328848 steps=  389 RMS= 0.62173E-04 Markov E=    -67.56820178     t=      665.3
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 NH2 by     47.90475715213231     
 GROUPROTATION> Rotating group AMIDE by     174.0145857925908     
 GROUPROTATION> Rotating group CH2CH32 by     130.8377274632155     
 GROUPROTATION> Rotating group 2CH2CH3 by    -156.0937646921301     
 GROUPROTATION> Rotating group O2CH2CH3 by    -117.0304632089822     
Qu       4801 E=      -55.3819117328 steps=  285 RMS= 0.54296E-04 Markov E=    -67.56820178     t=      665.4
 GROUPROTATION> Rotating group COO by    -49.26906224260714     
 GROUPROTATION> Rotating group NH2 by    -15.52234573291798     
 GROUPROTATION> Rotating group CH2CH32 by    -154.3851335715534     
Qu       4802 E=      -66.9138847715 steps=  226 RMS= 0.65726E-04 Markov E=    -67.56820178     t=      665.6
 GROUPROTATION> Rotating group NH2 by     53.71881335803005     
 GROUPROTATION> Rotating group CH2CH31 by     108.4971939626883     
 GROUPROTATION> Rotating group O2CH2CH3 by     98.57738210282534     
Qu       4803 E=      -67.3979669948 steps=  259 RMS= 0.92805E-04 Markov E=    -66.91388477     t=      665.7
 GROUPROTATION> Rotating group COO by     168.9954641503074     
 GROUPROTATION> Rotating group CH2CH31 by     140.0177623504282     
 GROUPROTATION> Rotating group 2CH2CH3 by    -36.55723760967442     
Qu       4804 E=      -63.8609851085 steps=  262 RMS= 0.60203E-04 Markov E=    -67.39796699     t=      665.9
 GROUPROTATION> Rotating group NH2 by     173.8300160248289     
Qu       4805 E=      -66.7964191809 steps=  221 RMS= 0.70271E-04 Markov E=    -67.39796699     t=      666.0
 GROUPROTATION> Rotating group COO by    -47.04378150179227     
 GROUPROTATION> Rotating group NH2 by    -162.0025370472736     
Qu       4806 E=      -67.3979668429 steps=  223 RMS= 0.73017E-04 Markov E=    -66.79641918     t=      666.1
 GROUPROTATION> Rotating group COO by     46.88231309719699     
 GROUPROTATION> Rotating group NH2 by    -41.89717947300326     
 GROUPROTATION> Rotating group CH2CH32 by    -3.791049245687184     
 GROUPROTATION> Rotating group 2CH2CH3 by    -66.68690269916702     
Qu       4807 E=      -67.3979669271 steps=  296 RMS= 0.93773E-04 Markov E=    -67.39796684     t=      666.3
 GROUPROTATION> Rotating group CH2CH31 by    -103.8368990821901     
 GROUPROTATION> Rotating group CH2CH32 by     94.34089802318715     
Qu       4808 E=      -65.8033268995 steps=  221 RMS= 0.36825E-04 Markov E=    -67.39796693     t=      666.4
 GROUPROTATION> Rotating group COO by     99.56902842656356     
 GROUPROTATION> Rotating group NH2 by    -21.52895545788236     
 GROUPROTATION> Rotating group AMIDE by     117.2477278033771     
 GROUPROTATION> Rotating group 2CH2CH3 by    -33.59554071042122     
 GROUPROTATION> Rotating group O2CH2CH3 by     152.2161875826641     
Qu       4809 E=      -61.3818123038 steps=  251 RMS= 0.54295E-04 Markov E=    -65.80332690     t=      666.5
 GROUPROTATION> Rotating group COO by    -91.92755335079495     
 GROUPROTATION> Rotating group AMIDE by     2.444618181076113     
 GROUPROTATION> Rotating group O2CH2CH3 by    -108.5521011371117     
Qu       4810 E=      -63.4897253238 steps=  253 RMS= 0.77863E-04 Markov E=    -61.38181230     t=      666.7
 GROUPROTATION> Rotating group NH2 by     22.16179450712127     
 GROUPROTATION> Rotating group AMIDE by     20.03814729058199     
 GROUPROTATION> Rotating group O2CH2CH3 by     120.7672874938284     
Qu       4811 E=      -61.3818129204 steps=  246 RMS= 0.32565E-04 Markov E=    -63.48972532     t=      666.8
 GROUPROTATION> Rotating group COO by     134.5299983900590     
 GROUPROTATION> Rotating group NH2 by    -54.65422114738737     
 GROUPROTATION> Rotating group CH2CH31 by    -140.1798001884502     
Qu       4812 E=      -63.5824013913 steps=  217 RMS= 0.44573E-04 Markov E=    -63.48972532     t=      666.9
 GROUPROTATION> Rotating group NH2 by     15.51984542013812     
 GROUPROTATION> Rotating group CH2CH31 by     122.9293753037220     
 GROUPROTATION> Rotating group O2CH2CH3 by    -108.5080351494105     
Qu       4813 E=      -65.2139286189 steps=  236 RMS= 0.94810E-04 Markov E=    -63.58240139     t=      667.1
 GROUPROTATION> Rotating group NH2 by    -131.0261472924597     
 GROUPROTATION> Rotating group CH2CH31 by    -97.93950094853975     
 GROUPROTATION> Rotating group 2CH2CH3 by    -123.2636565315164     
 GROUPROTATION> Rotating group O2CH2CH3 by     15.29037414741282     
Qu       4814 E=      -59.9170483927 steps=  203 RMS= 0.63236E-04 Markov E=    -65.21392862     t=      667.2
 GROUPROTATION> Rotating group NH2 by     45.64234765166806     
 GROUPROTATION> Rotating group AMIDE by    -154.4172331456746     
 GROUPROTATION> Rotating group O2CH2CH3 by     41.67064789384442     
Qu       4815 E=      -67.5682014669 steps=  251 RMS= 0.84833E-04 Markov E=    -65.21392862     t=      667.3
 GROUPROTATION> Rotating group NH2 by     104.9232477672094     
 GROUPROTATION> Rotating group 2CH2CH3 by     115.4967827961170     
Qu       4816 E=      -65.2549827277 steps=  275 RMS= 0.74118E-04 Markov E=    -67.56820147     t=      667.5
 GROUPROTATION> Rotating group COO by    -59.54080419438531     
 GROUPROTATION> Rotating group NH2 by    -161.1031446472289     
 GROUPROTATION> Rotating group AMIDE by     113.8406674556616     
 GROUPROTATION> Rotating group 2CH2CH3 by    -56.84148325259756     
 GROUPROTATION> Rotating group O2CH2CH3 by     91.06396840703761     
Qu       4817 E=      -64.0781692815 steps=  314 RMS= 0.57455E-04 Markov E=    -67.56820147     t=      667.7
 GROUPROTATION> Rotating group COO by    -28.30050448977710     
 GROUPROTATION> Rotating group AMIDE by    -159.1953574198957     
 GROUPROTATION> Rotating group 2CH2CH3 by    -51.44869804642326     
 GROUPROTATION> Rotating group O2CH2CH3 by     4.096924219199427     
Qu       4818 E=      -65.2139286798 steps=  267 RMS= 0.67881E-04 Markov E=    -67.56820147     t=      667.8
 GROUPROTATION> Rotating group COO by    -80.52928711335643     
 GROUPROTATION> Rotating group NH2 by     38.22804878929413     
 GROUPROTATION> Rotating group O2CH2CH3 by    -9.667235469134212     
Qu       4819 E=      -67.5682014671 steps=  230 RMS= 0.15826E-04 Markov E=    -67.56820147     t=      667.9
 GROUPROTATION> Rotating group COO by     68.39991567905400     
 GROUPROTATION> Rotating group CH2CH31 by    -129.7153114519979     
 GROUPROTATION> Rotating group CH2CH32 by     95.39989500797434     
Qu       4820 E=      -67.2887568281 steps=  225 RMS= 0.64055E-04 Markov E=    -67.56820147     t=      668.1
 GROUPROTATION> Rotating group COO by    -75.80184903500337     
 GROUPROTATION> Rotating group NH2 by     26.57980594967018     
 GROUPROTATION> Rotating group CH2CH32 by    -95.30091825718416     
 GROUPROTATION> Rotating group O2CH2CH3 by    -42.49717067432098     
Qu       4821 E=      -68.3789789389 steps=  270 RMS= 0.97657E-04 Markov E=    -67.28875683     t=      668.2
 GROUPROTATION> Rotating group COO by     52.70851194094089     
 GROUPROTATION> Rotating group NH2 by    -83.45844276715904     
 GROUPROTATION> Rotating group O2CH2CH3 by    -11.70573474633102     
Qu       4822 E=      -67.1538357119 steps=  219 RMS= 0.87877E-04 Markov E=    -68.37897894     t=      668.3
 GROUPROTATION> Rotating group COO by     60.65194727784205     
 GROUPROTATION> Rotating group NH2 by    -60.54116945808189     
 GROUPROTATION> Rotating group O2CH2CH3 by    -130.5992635189921     
Qu       4823 E=      -64.6758857506 steps=  260 RMS= 0.60022E-04 Markov E=    -67.15383571     t=      668.5
 GROUPROTATION> Rotating group NH2 by    -138.2299633929860     
 GROUPROTATION> Rotating group CH2CH32 by    -68.02629810956161     
 GROUPROTATION> Rotating group 2CH2CH3 by     28.58168848463725     
Qu       4824 E=      -64.6721270686 steps=  233 RMS= 0.74001E-04 Markov E=    -67.15383571     t=      668.6
 GROUPROTATION> Rotating group COO by     136.4807795951671     
 GROUPROTATION> Rotating group NH2 by    -69.67218556927196     
 GROUPROTATION> Rotating group CH2CH31 by    -135.1720288883251     
 GROUPROTATION> Rotating group CH2CH32 by    -148.8668219704473     
 GROUPROTATION> Rotating group 2CH2CH3 by    -54.57787821125955     
Qu       4825 E=      -65.1249166899 steps=  226 RMS= 0.96255E-04 Markov E=    -67.15383571     t=      668.7
 GROUPROTATION> Rotating group COO by    -170.6590164344724     
 GROUPROTATION> Rotating group CH2CH31 by     120.9598052485005     
 GROUPROTATION> Rotating group 2CH2CH3 by     50.68949974276995     
Qu       4826 E=      -66.3207391328 steps=  260 RMS= 0.26158E-04 Markov E=    -67.15383571     t=      668.9
 GROUPROTATION> Rotating group AMIDE by    -176.5510090468334     
 GROUPROTATION> Rotating group O2CH2CH3 by    -44.63131562329796     
Qu       4827 E=      -64.9480474560 steps=  248 RMS= 0.67872E-04 Markov E=    -67.15383571     t=      669.0
 GROUPROTATION> Rotating group NH2 by     73.32942978829230     
 GROUPROTATION> Rotating group CH2CH31 by     156.2440958437728     
 GROUPROTATION> Rotating group CH2CH32 by     158.5684111886372     
Qu       4828 E=      -65.1383471350 steps=  226 RMS= 0.64773E-04 Markov E=    -67.15383571     t=      669.1
 GROUPROTATION> Rotating group AMIDE by     92.88786603744884     
 GROUPROTATION> Rotating group CH2CH31 by     120.9611714711026     
 GROUPROTATION> Rotating group CH2CH32 by    -91.27318112830910     
 GROUPROTATION> Rotating group 2CH2CH3 by    -151.8259422906803     
 GROUPROTATION> Rotating group O2CH2CH3 by     44.56220731254226     
Qu       4829 E=      -64.9426963795 steps=  269 RMS= 0.40458E-04 Markov E=    -65.13834713     t=      669.3
 GROUPROTATION> Rotating group COO by    -15.87375974395046     
 GROUPROTATION> Rotating group NH2 by    -131.8266893002522     
 GROUPROTATION> Rotating group AMIDE by     112.6772405524072     
 GROUPROTATION> Rotating group 2CH2CH3 by     176.8322095289363     
Qu       4830 E=      -60.2393388945 steps=  295 RMS= 0.57858E-04 Markov E=    -65.13834713     t=      669.5
 GROUPROTATION> Rotating group COO by     42.75727215067401     
 GROUPROTATION> Rotating group CH2CH32 by    -121.4829725194545     
Qu       4831 E=      -67.5682014686 steps=  239 RMS= 0.20180E-04 Markov E=    -65.13834713     t=      669.6
 GROUPROTATION> Rotating group NH2 by     114.8103754545277     
 GROUPROTATION> Rotating group CH2CH31 by     173.5916319463567     
Qu       4832 E=      -67.7948991703 steps=  243 RMS= 0.66641E-04 Markov E=    -67.56820147     t=      669.7
 GROUPROTATION> Rotating group AMIDE by     38.75322100480047     
Qu       4833 E=      -67.7948991448 steps=  231 RMS= 0.54924E-04 Markov E=    -67.79489917     t=      669.9
 GROUPROTATION> Rotating group AMIDE by     39.27107627815831     
 GROUPROTATION> Rotating group CH2CH32 by     36.34865028247435     
Qu       4834 E=      -67.7948991529 steps=  215 RMS= 0.38791E-04 Markov E=    -67.79489914     t=      670.0
 GROUPROTATION> Rotating group CH2CH31 by     169.0650208975331     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.16837882524740     
 GROUPROTATION> Rotating group O2CH2CH3 by    -12.46095013974921     
Qu       4835 E=      -67.0188034721 steps=  238 RMS= 0.13583E-04 Markov E=    -67.79489915     t=      670.1
 GROUPROTATION> Rotating group NH2 by    -45.11968927405525     
Qu       4836 E=      -67.7948991230 steps=  224 RMS= 0.65113E-04 Markov E=    -67.79489915     t=      670.2
 GROUPROTATION> Rotating group COO by     115.7952964390910     
 GROUPROTATION> Rotating group 2CH2CH3 by     36.44050362220054     
 GROUPROTATION> Rotating group O2CH2CH3 by     62.17524540573866     
Qu       4837 E=      -65.2726343506 steps=  232 RMS= 0.57797E-04 Markov E=    -67.79489912     t=      670.4
 GROUPROTATION> Rotating group COO by    -178.7005626683798     
Qu       4838 E=      -67.7948992730 steps=  132 RMS= 0.90724E-04 Markov E=    -67.79489912     t=      670.4
 GROUPROTATION> Rotating group COO by    -23.53892800369414     
 GROUPROTATION> Rotating group O2CH2CH3 by    -144.5958314914025     
Qu       4839 E=      -65.4174788234 steps=  233 RMS= 0.64676E-04 Markov E=    -67.79489927     t=      670.6
 GROUPROTATION> Rotating group COO by    -81.55663729539245     
 GROUPROTATION> Rotating group NH2 by     70.51432264775411     
 GROUPROTATION> Rotating group CH2CH31 by    -62.74683903973824     
Qu       4840 E=      -64.6758860720 steps=  262 RMS= 0.98514E-04 Markov E=    -65.41747882     t=      670.7
 GROUPROTATION> Rotating group NH2 by    -85.16301623079283     
 GROUPROTATION> Rotating group AMIDE by    -114.2755987566035     
Qu       4841 E=      -62.4408710720 steps=  283 RMS= 0.88221E-04 Markov E=    -64.67588607     t=      670.9
 GROUPROTATION> Rotating group NH2 by     179.8142373172973     
 GROUPROTATION> Rotating group AMIDE by     18.05546888731127     
Qu       4842 E=      -65.4174787644 steps=  216 RMS= 0.82173E-04 Markov E=    -64.67588607     t=      671.0
 GROUPROTATION> Rotating group COO by    -108.9123838850497     
 GROUPROTATION> Rotating group NH2 by    -98.90632486489122     
 GROUPROTATION> Rotating group CH2CH32 by     104.5957743419284     
Qu       4843 E=      -64.3262257530 steps=  227 RMS= 0.23866E-04 Markov E=    -65.41747876     t=      671.1
 GROUPROTATION> Rotating group COO by     134.3555410699448     
 GROUPROTATION> Rotating group AMIDE by    -100.4607630171088     
 GROUPROTATION> Rotating group CH2CH32 by    -89.93525032653611     
Qu       4844 E=      -58.7530194523 steps=  249 RMS= 0.90907E-04 Markov E=    -65.41747876     t=      671.3
 GROUPROTATION> Rotating group NH2 by     20.46558022350162     
 GROUPROTATION> Rotating group CH2CH31 by     111.5057966076181     
 GROUPROTATION> Rotating group O2CH2CH3 by     101.1138976406034     
Qu       4845 E=      -67.0188036984 steps=  268 RMS= 0.88505E-04 Markov E=    -65.41747876     t=      671.4
 GROUPROTATION> Rotating group COO by    -114.8047611392709     
 GROUPROTATION> Rotating group NH2 by    -22.43318114299532     
Qu       4846 E=      -67.0188030601 steps=  210 RMS= 0.76918E-04 Markov E=    -67.01880370     t=      671.5
 GROUPROTATION> Rotating group COO by     82.96969476886522     
 GROUPROTATION> Rotating group AMIDE by    -75.30058575574033     
 GROUPROTATION> Rotating group 2CH2CH3 by     108.8570157997864     
Qu       4847 E=      -65.2549827268 steps=  279 RMS= 0.77923E-04 Markov E=    -67.01880306     t=      671.7
 GROUPROTATION> Rotating group COO by    -136.3536836618244     
 GROUPROTATION> Rotating group NH2 by     104.9374022334442     
 GROUPROTATION> Rotating group CH2CH31 by     54.68372001453420     
 GROUPROTATION> Rotating group 2CH2CH3 by     25.82772808505598     
 GROUPROTATION> Rotating group O2CH2CH3 by     145.3442643125298     
Qu       4848 E=      -62.4047244544 steps=  277 RMS= 0.47216E-04 Markov E=    -65.25498273     t=      671.8
 GROUPROTATION> Rotating group COO by    -74.24855912612516     
 GROUPROTATION> Rotating group CH2CH32 by    -121.0958475266550     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.353377482977496     
Qu       4849 E=      -65.6846336023 steps=  226 RMS= 0.48474E-04 Markov E=    -65.25498273     t=      672.0
 GROUPROTATION> Rotating group COO by    -79.85770817265410     
 GROUPROTATION> Rotating group CH2CH32 by     18.53036763248315     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.2239858387660     
Qu       4850 E=      -66.3909806435 steps=  297 RMS= 0.79185E-04 Markov E=    -65.68463360     t=      672.1
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 NH2 by     161.7954380902079     
 GROUPROTATION> Rotating group AMIDE by    -62.58723358244989     
 GROUPROTATION> Rotating group CH2CH31 by    -123.7938742639326     
 GROUPROTATION> Rotating group CH2CH32 by     90.56266003547715     
 GROUPROTATION> Rotating group O2CH2CH3 by    -97.91098410710487     
Qu       4851 E=      -64.6758857530 steps=  286 RMS= 0.71125E-04 Markov E=    -66.39098064     t=      672.3
 GROUPROTATION> Rotating group CH2CH31 by     36.50285620491773     
 GROUPROTATION> Rotating group CH2CH32 by    -79.04308070565824     
Qu       4852 E=      -61.1143604390 steps=  233 RMS= 0.53816E-04 Markov E=    -64.67588575     t=      672.4
 GROUPROTATION> Rotating group COO by    -160.3904600145815     
 GROUPROTATION> Rotating group NH2 by     82.43646212156375     
 GROUPROTATION> Rotating group CH2CH31 by     88.84338230721477     
 GROUPROTATION> Rotating group O2CH2CH3 by    -19.66555198223693     
Qu       4853 E=      -65.1766717283 steps=  209 RMS= 0.67552E-04 Markov E=    -64.67588575     t=      672.5
 GROUPROTATION> Rotating group CH2CH31 by    -61.23234633419502     
 GROUPROTATION> Rotating group CH2CH32 by     33.77589083447475     
Qu       4854 E=      -65.7929313246 steps=  230 RMS= 0.92179E-04 Markov E=    -65.17667173     t=      672.7
 GROUPROTATION> Rotating group COO by    -90.99786266107999     
 GROUPROTATION> Rotating group NH2 by    -103.6512410160434     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.5918242649957     
Qu       4855 E=      -61.4825457710 steps=  248 RMS= 0.80386E-04 Markov E=    -65.79293132     t=      672.8
 GROUPROTATION> Rotating group COO by    -28.56916576323373     
 GROUPROTATION> Rotating group NH2 by     102.8162270383276     
 GROUPROTATION> Rotating group CH2CH31 by    -125.8632765262415     
 GROUPROTATION> Rotating group O2CH2CH3 by    -37.32940451182630     
Qu       4856 E=      -65.2133345156 steps=  237 RMS= 0.85617E-04 Markov E=    -61.48254577     t=      672.9
 GROUPROTATION> Rotating group COO by     121.2358352727494     
 GROUPROTATION> Rotating group NH2 by     53.14156503363661     
 GROUPROTATION> Rotating group CH2CH32 by    -50.54361741623546     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.5469206772385     
Qu       4857 E=      -65.3177717369 steps=  244 RMS= 0.56413E-04 Markov E=    -65.21333452     t=      673.1
 GROUPROTATION> Rotating group COO by    -171.4952747136965     
 GROUPROTATION> Rotating group NH2 by    -24.26389147299045     
Qu       4858 E=      -65.3177714576 steps=  211 RMS= 0.96317E-04 Markov E=    -65.31777174     t=      673.2
 GROUPROTATION> Rotating group COO by    -80.65056339714107     
 GROUPROTATION> Rotating group NH2 by     157.9040419041461     
 GROUPROTATION> Rotating group AMIDE by     121.5370732498324     
 GROUPROTATION> Rotating group 2CH2CH3 by    -96.27872884435850     
Qu       4859 E=      -64.5445612592 steps=  319 RMS= 0.31855E-04 Markov E=    -65.31777146     t=      673.4
 GROUPROTATION> Rotating group COO by     167.8338134317557     
 GROUPROTATION> Rotating group NH2 by     30.25443618054172     
 GROUPROTATION> Rotating group AMIDE by     174.2009987714096     
 GROUPROTATION> Rotating group CH2CH31 by    -98.54553028904981     
 GROUPROTATION> Rotating group CH2CH32 by    -90.96659025042607     
 GROUPROTATION> Rotating group O2CH2CH3 by     129.4042158769839     
Qu       4860 E=      -62.1009027082 steps=  271 RMS= 0.39348E-04 Markov E=    -65.31777146     t=      673.5
 GROUPROTATION> Rotating group COO by     48.86559179979091     
 GROUPROTATION> Rotating group NH2 by    -22.06920403238446     
 GROUPROTATION> Rotating group CH2CH31 by    -30.38063437097941     
 GROUPROTATION> Rotating group CH2CH32 by    -135.7895872583896     
 GROUPROTATION> Rotating group 2CH2CH3 by     151.9946091032741     
Qu       4861 E=      -65.6872607067 steps=  298 RMS= 0.46171E-04 Markov E=    -65.31777146     t=      673.7
 GROUPROTATION> Rotating group COO by     111.3631261375993     
 GROUPROTATION> Rotating group NH2 by     120.6601345608628     
 GROUPROTATION> Rotating group CH2CH31 by    -30.63203785383306     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.27860299595197     
Qu       4862 E=      -65.1249166808 steps=  233 RMS= 0.56721E-04 Markov E=    -65.68726071     t=      673.8
 GROUPROTATION> Rotating group COO by    -68.08564016337007     
 GROUPROTATION> Rotating group NH2 by    -173.2190897663308     
 GROUPROTATION> Rotating group AMIDE by    -28.49240520238773     
 GROUPROTATION> Rotating group CH2CH31 by     157.7681748006696     
Qu       4863 E=      -65.2359963171 steps=  301 RMS= 0.55002E-04 Markov E=    -65.12491668     t=      674.0
 GROUPROTATION> Rotating group COO by     4.741302447907803     
 GROUPROTATION> Rotating group NH2 by     119.4486953360917     
 GROUPROTATION> Rotating group CH2CH32 by    -19.23755599727954     
Qu       4864 E=      -64.6721273294 steps=  221 RMS= 0.95983E-04 Markov E=    -65.23599632     t=      674.1
 GROUPROTATION> Rotating group COO by     68.60508841737914     
 GROUPROTATION> Rotating group NH2 by    -15.46388402378935     
 GROUPROTATION> Rotating group CH2CH32 by     49.66941898734951     
 GROUPROTATION> Rotating group 2CH2CH3 by    -91.44716568801201     
Qu       4865 E=      -63.1707416794 steps=  260 RMS= 0.93769E-04 Markov E=    -65.23599632     t=      674.3
 GROUPROTATION> Rotating group COO by    -17.53226070695235     
 GROUPROTATION> Rotating group NH2 by     30.69088131489276     
 GROUPROTATION> Rotating group 2CH2CH3 by    -108.2915297750617     
Qu       4866 E=      -65.8365433043 steps=  253 RMS= 0.67475E-04 Markov E=    -63.17074168     t=      674.4
 GROUPROTATION> Rotating group COO by     111.9442063810601     
 GROUPROTATION> Rotating group NH2 by     139.1368851202645     
 GROUPROTATION> Rotating group CH2CH32 by    -102.1076401727872     
 GROUPROTATION> Rotating group 2CH2CH3 by    -9.265266376097884     
Qu       4867 E=      -63.3975209233 steps=  242 RMS= 0.77674E-04 Markov E=    -65.83654330     t=      674.6
Qu       4868 E=      -63.3975209233 steps=    0 RMS= 0.77674E-04 Markov E=    -63.39752092     t=      674.6
 GROUPROTATION> Rotating group NH2 by     177.9516987143552     
 GROUPROTATION> Rotating group CH2CH31 by    -10.67635035269357     
 GROUPROTATION> Rotating group 2CH2CH3 by    -51.12308318501145     
Qu       4869 E=      -62.7461278412 steps=  264 RMS= 0.79629E-04 Markov E=    -63.39752092     t=      674.7
 GROUPROTATION> Rotating group COO by    -127.0858770124470     
 GROUPROTATION> Rotating group CH2CH31 by    -138.7537836407176     
 GROUPROTATION> Rotating group 2CH2CH3 by    -126.8721203714642     
Qu       4870 E=      -65.6762869026 steps=  257 RMS= 0.31315E-04 Markov E=    -62.74612784     t=      674.9
 GROUPROTATION> Rotating group COO by    -90.98419258360208     
 GROUPROTATION> Rotating group NH2 by    -117.6191987310777     
 GROUPROTATION> Rotating group AMIDE by    -19.73113010985234     
 GROUPROTATION> Rotating group CH2CH31 by     131.3501420434238     
 GROUPROTATION> Rotating group O2CH2CH3 by    -14.07514058750909     
Qu       4871 E=      -64.6721273242 steps=  268 RMS= 0.57822E-04 Markov E=    -65.67628690     t=      675.0
 GROUPROTATION> Rotating group COO by     19.45302816746283     
 GROUPROTATION> Rotating group NH2 by    -13.68717230745604     
 GROUPROTATION> Rotating group CH2CH31 by     174.5342439589131     
 GROUPROTATION> Rotating group CH2CH32 by     102.0418106207137     
 GROUPROTATION> Rotating group O2CH2CH3 by     101.6918474086688     
Qu       4872 E=      -64.6814488870 steps=  240 RMS= 0.23189E-04 Markov E=    -65.67628690     t=      675.1
 GROUPROTATION> Rotating group NH2 by     56.96786776641159     
 GROUPROTATION> Rotating group CH2CH31 by     95.39103436894743     
 GROUPROTATION> Rotating group CH2CH32 by    -35.08409433323237     
Qu       4873 E=      -65.8033268996 steps=  230 RMS= 0.38594E-04 Markov E=    -64.68144889     t=      675.3
 GROUPROTATION> Rotating group COO by     29.84055285308296     
 GROUPROTATION> Rotating group 2CH2CH3 by     22.20884468631218     
Qu       4874 E=      -65.8033267663 steps=  222 RMS= 0.65334E-04 Markov E=    -65.80332690     t=      675.4
 GROUPROTATION> Rotating group AMIDE by     169.1639566379164     
 GROUPROTATION> Rotating group CH2CH31 by    -142.5256119171509     
 GROUPROTATION> Rotating group O2CH2CH3 by    -20.38719135320754     
Qu       4875 E=      -63.5824020360 steps=  217 RMS= 0.90359E-04 Markov E=    -65.80332677     t=      675.5
 GROUPROTATION> Rotating group AMIDE by     92.95880875473858     
 GROUPROTATION> Rotating group O2CH2CH3 by    -70.31667564977171     
Qu       4876 E=      -68.3789792752 steps=  275 RMS= 0.63338E-04 Markov E=    -63.58240204     t=      675.7
 GROUPROTATION> Rotating group NH2 by     84.42989154166158     
 GROUPROTATION> Rotating group AMIDE by    -93.54040954617446     
 GROUPROTATION> Rotating group CH2CH32 by     18.99648606482198     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.5297612726774     
Qu       4877 E=      -62.4408710736 steps=  251 RMS= 0.46129E-04 Markov E=    -68.37897928     t=      675.8
 GROUPROTATION> Rotating group COO by    -85.85619116126917     
 GROUPROTATION> Rotating group NH2 by     19.01216194749702     
 GROUPROTATION> Rotating group CH2CH32 by     16.63620707869426     
Qu       4878 E=      -68.3789792641 steps=  228 RMS= 0.39622E-04 Markov E=    -68.37897928     t=      675.9
 GROUPROTATION> Rotating group NH2 by     81.52304908989710     
 GROUPROTATION> Rotating group CH2CH32 by     28.35754271418807     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.4079314463071     
Qu       4879 E=      -65.4174788236 steps=  217 RMS= 0.85336E-04 Markov E=    -68.37897926     t=      676.1
 GROUPROTATION> Rotating group COO by     179.1802024349015     
Qu       4880 E=      -68.3789788115 steps=  146 RMS= 0.81261E-04 Markov E=    -68.37897926     t=      676.1
 GROUPROTATION> Rotating group NH2 by    -174.5671067460695     
Qu       4881 E=      -67.1538357821 steps=  219 RMS= 0.73499E-04 Markov E=    -68.37897881     t=      676.3
 GROUPROTATION> Rotating group COO by     158.5269344840879     
 GROUPROTATION> Rotating group CH2CH32 by     179.2704575012872     
Qu       4882 E=      -63.8951909906 steps=  273 RMS= 0.95157E-04 Markov E=    -67.15383578     t=      676.4
 GROUPROTATION> Rotating group NH2 by    -75.97420063400632     
 GROUPROTATION> Rotating group CH2CH31 by     151.8087885770649     
Qu       4883 E=      -67.0188034714 steps=  240 RMS= 0.49482E-04 Markov E=    -67.15383578     t=      676.5
 GROUPROTATION> Rotating group NH2 by     151.0828216231670     
 GROUPROTATION> Rotating group AMIDE by    -109.3705387778998     
Qu       4884 E=      -64.0781692806 steps=  247 RMS= 0.94422E-04 Markov E=    -67.01880347     t=      676.7
 GROUPROTATION> Rotating group AMIDE by     114.7524477989832     
 GROUPROTATION> Rotating group CH2CH31 by    -35.07496648206834     
Qu       4885 E=      -65.3106665079 steps=  261 RMS= 0.29386E-04 Markov E=    -67.01880347     t=      676.8
 GROUPROTATION> Rotating group COO by    -56.70018369691071     
 GROUPROTATION> Rotating group AMIDE by    -155.2572616809902     
 GROUPROTATION> Rotating group CH2CH31 by     146.0991182013611     
 GROUPROTATION> Rotating group CH2CH32 by     152.9136706253296     
Qu       4886 E=      -64.2047007265 steps=  226 RMS= 0.81799E-04 Markov E=    -67.01880347     t=      676.9
 GROUPROTATION> Rotating group COO by     25.04172426026626     
 GROUPROTATION> Rotating group NH2 by     23.17817507327952     
 GROUPROTATION> Rotating group O2CH2CH3 by     47.47819502384044     
Qu       4887 E=      -64.5721511516 steps=  269 RMS= 0.61675E-04 Markov E=    -64.20470073     t=      677.1
 GROUPROTATION> Rotating group COO by     170.7245244754043     
 GROUPROTATION> Rotating group NH2 by    -34.72339771433725     
 GROUPROTATION> Rotating group CH2CH31 by    -25.61615911933494     
 GROUPROTATION> Rotating group CH2CH32 by     150.1886486727340     
 GROUPROTATION> Rotating group O2CH2CH3 by    -91.88203379001176     
Qu       4888 E=      -64.5087495298 steps=  257 RMS= 0.98708E-04 Markov E=    -64.57215115     t=      677.2
 GROUPROTATION> Rotating group COO by    -22.23285251237612     
 GROUPROTATION> Rotating group NH2 by     100.8275889572283     
 GROUPROTATION> Rotating group AMIDE by    -133.7040558099021     
 GROUPROTATION> Rotating group CH2CH32 by     41.17936840142180     
 GROUPROTATION> Rotating group 2CH2CH3 by     31.02809579924677     
 GROUPROTATION> Rotating group O2CH2CH3 by     67.97527940522535     
Qu       4889 E=      -66.2312667624 steps=  277 RMS= 0.41047E-04 Markov E=    -64.50874953     t=      677.4
 GROUPROTATION> Rotating group COO by     92.97550737919333     
 GROUPROTATION> Rotating group CH2CH31 by     157.4663173900926     
 GROUPROTATION> Rotating group CH2CH32 by     109.8008187744796     
Qu       4890 E=      -64.6814482767 steps=  235 RMS= 0.55756E-04 Markov E=    -66.23126676     t=      677.5
 GROUPROTATION> Rotating group COO by     51.63787730081000     
 GROUPROTATION> Rotating group NH2 by     153.3698244130834     
 GROUPROTATION> Rotating group CH2CH31 by    -6.116810241015540     
 GROUPROTATION> Rotating group CH2CH32 by     39.14170017313717     
Qu       4891 E=      -67.3979667936 steps=  217 RMS= 0.95773E-04 Markov E=    -66.23126676     t=      677.6
 GROUPROTATION> Rotating group COO by     146.4341757451970     
 GROUPROTATION> Rotating group NH2 by    -80.20500307264409     
 GROUPROTATION> Rotating group AMIDE by    -86.78934148312352     
 GROUPROTATION> Rotating group CH2CH31 by     135.5632346259384     
 GROUPROTATION> Rotating group CH2CH32 by    -1.959076177673014     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.96519713422540     
Qu       4892 E=      -61.7881307335 steps=  373 RMS= 0.62977E-04 Markov E=    -67.39796679     t=      677.9
 GROUPROTATION> Rotating group NH2 by     124.8801772805794     
 GROUPROTATION> Rotating group AMIDE by     156.4989132407715     
 GROUPROTATION> Rotating group CH2CH32 by    -19.06217128658466     
Qu       4893 E=      -65.0397020375 steps=  231 RMS= 0.42950E-04 Markov E=    -67.39796679     t=      678.0
 GROUPROTATION> Rotating group COO by    -42.41475303126151     
 GROUPROTATION> Rotating group NH2 by     81.51397256681575     
 GROUPROTATION> Rotating group CH2CH31 by    -73.87264901699233     
 GROUPROTATION> Rotating group CH2CH32 by     162.8369129316958     
 GROUPROTATION> Rotating group O2CH2CH3 by     160.3004455945912     
Qu       4894 E=      -62.9669897320 steps=  245 RMS= 0.88808E-04 Markov E=    -67.39796679     t=      678.1
 GROUPROTATION> Rotating group COO by     118.9349024804448     
 GROUPROTATION> Rotating group AMIDE by    -75.76765157812029     
 GROUPROTATION> Rotating group CH2CH31 by    -135.4940772446964     
 GROUPROTATION> Rotating group CH2CH32 by     150.0073776435089     
 GROUPROTATION> Rotating group 2CH2CH3 by    -27.06550749232552     
Qu       4895 E=      -65.8033264328 steps=  279 RMS= 0.43396E-04 Markov E=    -67.39796679     t=      678.3
 GROUPROTATION> Rotating group COO by     15.22926384749722     
 GROUPROTATION> Rotating group NH2 by     71.43521175697191     
 GROUPROTATION> Rotating group AMIDE by     159.3175561318474     
 GROUPROTATION> Rotating group CH2CH31 by     39.81709824119552     
Qu       4896 E=      -65.0397020372 steps=  248 RMS= 0.48838E-04 Markov E=    -67.39796679     t=      678.4
 GROUPROTATION> Rotating group NH2 by     74.75832091601355     
 GROUPROTATION> Rotating group CH2CH31 by    -60.73817932884942     
 GROUPROTATION> Rotating group CH2CH32 by    -83.60818385704096     
Qu       4897 E=      -63.8456974187 steps=  209 RMS= 0.33809E-04 Markov E=    -67.39796679     t=      678.6
 GROUPROTATION> Rotating group COO by    -18.66121017325515     
 GROUPROTATION> Rotating group CH2CH31 by     135.4834804513107     
 GROUPROTATION> Rotating group CH2CH32 by     149.7566088052900     
Qu       4898 E=      -65.8365433036 steps=  235 RMS= 0.82452E-04 Markov E=    -67.39796679     t=      678.7
 GROUPROTATION> Rotating group COO by     19.25892103401420     
Qu       4899 E=      -65.8365432847 steps=  198 RMS= 0.38873E-04 Markov E=    -65.83654330     t=      678.8
 GROUPROTATION> Rotating group COO by    -28.33893866316881     
 GROUPROTATION> Rotating group NH2 by     163.1837430800270     
 GROUPROTATION> Rotating group CH2CH31 by    -156.9782624881975     
 GROUPROTATION> Rotating group CH2CH32 by    -1.801716882912061     
Qu       4900 E=      -65.6639975163 steps=  225 RMS= 0.10696E-04 Markov E=    -65.83654328     t=      678.9
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 NH2 by     175.2299103658540     
 GROUPROTATION> Rotating group CH2CH32 by    -126.8534634034271     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.9804971324883     
Qu       4901 E=      -62.4798808444 steps=  249 RMS= 0.60278E-04 Markov E=    -65.66399752     t=      679.1
 GROUPROTATION> Rotating group COO by    -79.68467355075218     
 GROUPROTATION> Rotating group NH2 by    -155.5299189859387     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.4481523051021     
Qu       4902 E=      -63.3035483050 steps=  238 RMS= 0.61991E-04 Markov E=    -65.66399752     t=      679.2
 GROUPROTATION> Rotating group AMIDE by     57.00375388003837     
 GROUPROTATION> Rotating group CH2CH31 by    -41.59510982918334     
 GROUPROTATION> Rotating group CH2CH32 by    -10.43796673187218     
 GROUPROTATION> Rotating group O2CH2CH3 by    -176.0437376677963     
Qu       4903 E=      -65.5405250526 steps=  366 RMS= 0.79929E-04 Markov E=    -65.66399752     t=      679.4
 GROUPROTATION> Rotating group COO by     15.85469993481082     
 GROUPROTATION> Rotating group NH2 by     95.14082777594597     
 GROUPROTATION> Rotating group CH2CH31 by     115.0035159712291     
 GROUPROTATION> Rotating group CH2CH32 by     125.1396513088436     
 GROUPROTATION> Rotating group 2CH2CH3 by     101.4904079828769     
Qu       4904 E=      -64.7567028383 steps=  306 RMS= 0.80471E-04 Markov E=    -65.54052505     t=      679.6
 GROUPROTATION> Rotating group COO by     160.1920157871212     
 GROUPROTATION> Rotating group NH2 by     133.6683605019994     
 GROUPROTATION> Rotating group AMIDE by    -11.05976929027567     
Qu       4905 E=      -64.8967902612 steps=  225 RMS= 0.61586E-04 Markov E=    -65.54052505     t=      679.7
 GROUPROTATION> Rotating group COO by     114.1306878776299     
Qu       4906 E=      -64.8967909078 steps=  237 RMS= 0.61146E-04 Markov E=    -64.89679026     t=      679.9
 GROUPROTATION> Rotating group COO by     104.0025546149218     
 GROUPROTATION> Rotating group NH2 by     30.32401218915878     
 GROUPROTATION> Rotating group CH2CH31 by     136.6151129914853     
 GROUPROTATION> Rotating group CH2CH32 by     70.60209674303864     
 GROUPROTATION> Rotating group 2CH2CH3 by    -43.62543353355011     
Qu       4907 E=      -66.0781738844 steps=  302 RMS= 0.41817E-04 Markov E=    -64.89679091     t=      680.0
 GROUPROTATION> Rotating group COO by    -19.02236129723477     
 GROUPROTATION> Rotating group NH2 by    -17.64172263596233     
 GROUPROTATION> Rotating group AMIDE by    -74.84823411560828     
 GROUPROTATION> Rotating group CH2CH31 by     102.9446270018735     
 GROUPROTATION> Rotating group CH2CH32 by    -90.65923763514708     
Qu       4908 E=      -66.3329553561 steps=  264 RMS= 0.71579E-04 Markov E=    -66.07817388     t=      680.2
 GROUPROTATION> Rotating group 2CH2CH3 by    -158.0342598370662     
 GROUPROTATION> Rotating group O2CH2CH3 by    -134.2756738775101     
Qu       4909 E=      -59.2563993151 steps=  250 RMS= 0.93709E-04 Markov E=    -66.33295536     t=      680.3
Qu       4910 E=      -66.3329553561 steps=    0 RMS= 0.71579E-04 Markov E=    -66.33295536     t=      680.3
 GROUPROTATION> Rotating group COO by    -37.12092525563141     
 GROUPROTATION> Rotating group AMIDE by    -115.8666904083461     
 GROUPROTATION> Rotating group O2CH2CH3 by     65.78178076842433     
Qu       4911 E=      -64.0781692815 steps=  316 RMS= 0.48604E-04 Markov E=    -66.33295536     t=      680.5
 GROUPROTATION> Rotating group COO by     70.04368426436000     
 GROUPROTATION> Rotating group NH2 by     152.7091404543560     
 GROUPROTATION> Rotating group CH2CH31 by     82.96637364913848     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.4291879631396     
Qu       4912 E=      -64.9426963788 steps=  238 RMS= 0.43645E-04 Markov E=    -66.33295536     t=      680.6
 GROUPROTATION> Rotating group NH2 by     25.75583677206082     
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.52682864662607     
 GROUPROTATION> Rotating group O2CH2CH3 by     133.9277428281755     
Qu       4913 E=      -65.8033264331 steps=  289 RMS= 0.54352E-04 Markov E=    -66.33295536     t=      680.8
 GROUPROTATION> Rotating group COO by    -148.2663572429494     
 GROUPROTATION> Rotating group CH2CH31 by    -18.83877471628999     
 GROUPROTATION> Rotating group CH2CH32 by    -125.1178055964726     
 GROUPROTATION> Rotating group O2CH2CH3 by     91.01027765141552     
Qu       4914 E=      -64.5131599666 steps=  260 RMS= 0.85011E-04 Markov E=    -65.80332643     t=      680.9
 GROUPROTATION> Rotating group NH2 by    -1.075118105553445     
 GROUPROTATION> Rotating group AMIDE by     38.29865987271953     
 GROUPROTATION> Rotating group 2CH2CH3 by    -35.95252895100028     
Qu       4915 E=      -65.8033262796 steps=  238 RMS= 0.97243E-04 Markov E=    -65.80332643     t=      681.1
 GROUPROTATION> Rotating group NH2 by     95.77001348962668     
 GROUPROTATION> Rotating group AMIDE by     38.81081652756050     
Qu       4916 E=      -65.2549827116 steps=  222 RMS= 0.57095E-04 Markov E=    -65.80332628     t=      681.2
 GROUPROTATION> Rotating group COO by    -163.6460956543609     
 GROUPROTATION> Rotating group CH2CH32 by     29.24991265442620     
Qu       4917 E=      -65.2549830976 steps=  228 RMS= 0.17267E-04 Markov E=    -65.25498271     t=      681.3
 GROUPROTATION> Rotating group AMIDE by     58.43756719322800     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.5467158573719     
Qu       4918 E=      -67.0188036989 steps=  283 RMS= 0.49300E-04 Markov E=    -65.25498310     t=      681.5
 GROUPROTATION> Rotating group COO by     125.9183904555765     
 GROUPROTATION> Rotating group NH2 by    -81.05199199268948     
 GROUPROTATION> Rotating group 2CH2CH3 by     71.68460255366152     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.7415246835201     
Qu       4919 E=      -65.8033264332 steps=  305 RMS= 0.54260E-04 Markov E=    -67.01880370     t=      681.7
 GROUPROTATION> Rotating group AMIDE by     150.6456019642216     
 GROUPROTATION> Rotating group CH2CH32 by     78.53256189606913     
Qu       4920 E=      -61.9807749337 steps=  242 RMS= 0.33010E-04 Markov E=    -65.80332643     t=      681.8
 GROUPROTATION> Rotating group COO by     143.6180467776645     
 GROUPROTATION> Rotating group AMIDE by     41.05443451164592     
 GROUPROTATION> Rotating group CH2CH31 by    -72.39122735489465     
 GROUPROTATION> Rotating group CH2CH32 by     48.40386343409381     
 GROUPROTATION> Rotating group O2CH2CH3 by    -149.4579257150363     
Qu       4921 E=      -63.7262622723 steps=  314 RMS= 0.92674E-04 Markov E=    -65.80332643     t=      682.0
 GROUPROTATION> Rotating group COO by    -107.9008752910873     
 GROUPROTATION> Rotating group 2CH2CH3 by     6.932541377419623     
Qu       4922 E=      -65.8033267138 steps=  216 RMS= 0.73214E-04 Markov E=    -65.80332643     t=      682.1
 GROUPROTATION> Rotating group COO by    -7.408982857311029     
 GROUPROTATION> Rotating group NH2 by     15.57721581264564     
 GROUPROTATION> Rotating group CH2CH31 by     168.2959417488484     
Qu       4923 E=      -65.8365433045 steps=  238 RMS= 0.32125E-04 Markov E=    -65.80332671     t=      682.2
 GROUPROTATION> Rotating group COO by     6.245561846071173     
 GROUPROTATION> Rotating group NH2 by    -77.83942062888687     
 GROUPROTATION> Rotating group CH2CH32 by    -138.0251593461801     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.28243551863522     
Qu       4924 E=      -63.8951909912 steps=  315 RMS= 0.73135E-04 Markov E=    -65.83654330     t=      682.4
 GROUPROTATION> Rotating group COO by    -28.95593848095257     
 GROUPROTATION> Rotating group AMIDE by     89.57766418957840     
 GROUPROTATION> Rotating group O2CH2CH3 by    -74.79954760993046     
Qu       4925 E=      -68.3789787896 steps=  273 RMS= 0.93132E-04 Markov E=    -65.83654330     t=      682.6
 GROUPROTATION> Rotating group COO by     46.20892750974645     
 GROUPROTATION> Rotating group NH2 by     154.1235776798794     
 GROUPROTATION> Rotating group CH2CH32 by     52.63518421012017     
 GROUPROTATION> Rotating group 2CH2CH3 by    -76.89753749889333     
 GROUPROTATION> Rotating group O2CH2CH3 by     161.6244711098251     
Qu       4926 E=      -65.4411448286 steps=  319 RMS= 0.69570E-04 Markov E=    -68.37897879     t=      682.8
 GROUPROTATION> Rotating group NH2 by    -147.2519800116601     
 GROUPROTATION> Rotating group CH2CH31 by     87.41538866029028     
 GROUPROTATION> Rotating group CH2CH32 by    -105.6646176547758     
Qu       4927 E=      -65.8033268966 steps=  231 RMS= 0.94080E-04 Markov E=    -65.44114483     t=      682.9
 GROUPROTATION> Rotating group COO by    -107.0504427499100     
 GROUPROTATION> Rotating group NH2 by     97.15285996457784     
Qu       4928 E=      -65.2549827222 steps=  215 RMS= 0.50300E-04 Markov E=    -65.80332690     t=      683.0
 GROUPROTATION> Rotating group COO by    -71.08025358585763     
 GROUPROTATION> Rotating group NH2 by     119.3868332061179     
 GROUPROTATION> Rotating group O2CH2CH3 by     151.7797516602819     
Qu       4929 E=      -64.0695957963 steps=  368 RMS= 0.61251E-04 Markov E=    -65.25498272     t=      683.2
 GROUPROTATION> Rotating group COO by    -176.6424526164241     
 GROUPROTATION> Rotating group 2CH2CH3 by    -26.72144804714922     
Qu       4930 E=      -65.2549830959 steps=  222 RMS= 0.82367E-04 Markov E=    -65.25498272     t=      683.4
 GROUPROTATION> Rotating group NH2 by     173.9495569781277     
 GROUPROTATION> Rotating group AMIDE by    -11.40444183652054     
 GROUPROTATION> Rotating group CH2CH32 by    -130.0501165058519     
Qu       4931 E=      -64.9982474955 steps=  230 RMS= 0.28957E-04 Markov E=    -65.25498310     t=      683.5
 GROUPROTATION> Rotating group NH2 by     151.8454935075907     
 GROUPROTATION> Rotating group CH2CH32 by    -90.86898346425637     
Qu       4932 E=      -64.1646394883 steps=  228 RMS= 0.55680E-04 Markov E=    -64.99824750     t=      683.6
 GROUPROTATION> Rotating group COO by    -99.69656362043422     
 GROUPROTATION> Rotating group NH2 by     61.01429726756348     
Qu       4933 E=      -63.8456971561 steps=  243 RMS= 0.58719E-04 Markov E=    -64.16463949     t=      683.8
 GROUPROTATION> Rotating group CH2CH31 by     95.13161767354579     
 GROUPROTATION> Rotating group CH2CH32 by     176.2081165444886     
Qu       4934 E=      -66.7964189069 steps=  215 RMS= 0.65447E-04 Markov E=    -63.84569716     t=      683.9
 GROUPROTATION> Rotating group NH2 by     144.2078515455646     
 GROUPROTATION> Rotating group AMIDE by     160.3053803211946     
 GROUPROTATION> Rotating group CH2CH31 by    -172.3404062315335     
 GROUPROTATION> Rotating group CH2CH32 by    -149.7704511594801     
Qu       4935 E=      -62.4478551608 steps=  233 RMS= 0.41360E-04 Markov E=    -66.79641891     t=      684.0
 GROUPROTATION> Rotating group COO by    -136.8202328064948     
 GROUPROTATION> Rotating group NH2 by     85.99968653195266     
 GROUPROTATION> Rotating group O2CH2CH3 by    -38.64031267540363     
Qu       4936 E=      -66.2312667624 steps=  252 RMS= 0.50248E-04 Markov E=    -66.79641891     t=      684.1
 GROUPROTATION> Rotating group COO by     63.55651452074958     
 GROUPROTATION> Rotating group NH2 by    -102.5213390085451     
 GROUPROTATION> Rotating group AMIDE by    -173.5267153664988     
 GROUPROTATION> Rotating group CH2CH31 by    -50.40258566779208     
 GROUPROTATION> Rotating group O2CH2CH3 by     68.02691121581776     
Qu       4937 E=      -64.9372018839 steps=  273 RMS= 0.94577E-04 Markov E=    -66.79641891     t=      684.3
 GROUPROTATION> Rotating group COO by     37.37894661111908     
 GROUPROTATION> Rotating group AMIDE by     90.53864097883513     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.1857219995586     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.21384185174980     
Qu       4938 E=      -62.0989724071 steps=  262 RMS= 0.87259E-04 Markov E=    -66.79641891     t=      684.5
 GROUPROTATION> Rotating group CH2CH31 by    -53.08053047989251     
 GROUPROTATION> Rotating group CH2CH32 by    -2.679301722516836     
Qu       4939 E=      -66.7964189070 steps=  231 RMS= 0.74287E-04 Markov E=    -66.79641891     t=      684.6
 GROUPROTATION> Rotating group COO by     73.16093187711795     
 GROUPROTATION> Rotating group NH2 by    -40.88072459992888     
 GROUPROTATION> Rotating group AMIDE by     81.96660695033651     
Qu       4940 E=      -66.7964189079 steps=  255 RMS= 0.38916E-04 Markov E=    -66.79641891     t=      684.7
 GROUPROTATION> Rotating group NH2 by     144.7087148322574     
 GROUPROTATION> Rotating group O2CH2CH3 by     112.7701464965398     
Qu       4941 E=      -64.8018954085 steps=  234 RMS= 0.88276E-04 Markov E=    -66.79641891     t=      684.9
 GROUPROTATION> Rotating group COO by    -163.9990321082314     
 GROUPROTATION> Rotating group NH2 by     135.5724265785666     
 GROUPROTATION> Rotating group AMIDE by     102.7683692433115     
 GROUPROTATION> Rotating group CH2CH32 by     67.11484124107319     
Qu       4942 E=      -66.2312667613 steps=  295 RMS= 0.73731E-04 Markov E=    -66.79641891     t=      685.0
 GROUPROTATION> Rotating group NH2 by     81.97163127556797     
 GROUPROTATION> Rotating group CH2CH32 by    -101.7388857154284     
Qu       4943 E=      -66.8360690667 steps=  220 RMS= 0.99698E-04 Markov E=    -66.23126676     t=      685.1
 GROUPROTATION> Rotating group CH2CH31 by    -105.2639854682633     
Qu       4944 E=      -64.1646394868 steps=  238 RMS= 0.84726E-04 Markov E=    -66.83606907     t=      685.3
 GROUPROTATION> Rotating group COO by     137.3013273157506     
 GROUPROTATION> Rotating group NH2 by     61.55558625259229     
 GROUPROTATION> Rotating group AMIDE by     63.10695312908137     
 GROUPROTATION> Rotating group CH2CH32 by     28.71283248907440     
Qu       4945 E=      -66.2258627452 steps=  261 RMS= 0.55417E-04 Markov E=    -66.83606907     t=      685.4
 GROUPROTATION> Rotating group NH2 by    -112.5424474559578     
 GROUPROTATION> Rotating group CH2CH32 by    -88.22191854803390     
 GROUPROTATION> Rotating group O2CH2CH3 by    -113.5112554984557     
Qu       4946 E=      -67.5412845534 steps=  260 RMS= 0.70725E-04 Markov E=    -66.22586275     t=      685.6
 GROUPROTATION> Rotating group COO by     141.0638943215642     
 GROUPROTATION> Rotating group CH2CH31 by     113.5604124791404     
 GROUPROTATION> Rotating group CH2CH32 by     50.66168607885876     
Qu       4947 E=      -68.3789792744 steps=  234 RMS= 0.81598E-04 Markov E=    -67.54128455     t=      685.7
 GROUPROTATION> Rotating group NH2 by     160.2656810947722     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.97484337029575     
Qu       4948 E=      -67.7948994176 steps=  227 RMS= 0.75772E-04 Markov E=    -68.37897927     t=      685.8
 GROUPROTATION> Rotating group NH2 by    -136.3540316295539     
Qu       4949 E=      -67.1538357081 steps=  202 RMS= 0.95623E-04 Markov E=    -68.37897927     t=      685.9
 GROUPROTATION> Rotating group NH2 by    -148.2815753893520     
Qu       4950 E=      -67.7948994054 steps=  221 RMS= 0.53639E-04 Markov E=    -67.15383571     t=      686.1
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 NH2 by     52.00233245621455     
 GROUPROTATION> Rotating group CH2CH31 by    -100.9611861598895     
 GROUPROTATION> Rotating group CH2CH32 by    -158.3095708585519     
Qu       4951 E=      -66.3446717856 steps=  222 RMS= 0.71702E-04 Markov E=    -67.79489941     t=      686.2
 GROUPROTATION> Rotating group AMIDE by    -52.63263304589358     
 GROUPROTATION> Rotating group CH2CH31 by    -33.26805238138581     
 GROUPROTATION> Rotating group CH2CH32 by    -84.08984885251218     
Qu       4952 E=      -64.6721276033 steps=  240 RMS= 0.39723E-04 Markov E=    -67.79489941     t=      686.3
 GROUPROTATION> Rotating group COO by    -53.50868627511452     
 GROUPROTATION> Rotating group NH2 by     89.37367499521872     
 GROUPROTATION> Rotating group AMIDE by     122.8674440288935     
 GROUPROTATION> Rotating group CH2CH32 by     86.30139869161567     
 GROUPROTATION> Rotating group 2CH2CH3 by     47.77673805810404     
 GROUPROTATION> Rotating group O2CH2CH3 by     1.899936621438458     
Qu       4953 E=      -63.8848405122 steps=  269 RMS= 0.80401E-04 Markov E=    -67.79489941     t=      686.5
 GROUPROTATION> Rotating group COO by     55.86868744965002     
 GROUPROTATION> Rotating group NH2 by    -102.0467734053619     
Qu       4954 E=      -68.3789792707 steps=  222 RMS= 0.71824E-04 Markov E=    -67.79489941     t=      686.6
 GROUPROTATION> Rotating group AMIDE by    -43.42215464237592     
 GROUPROTATION> Rotating group CH2CH31 by    -26.55322072697183     
 GROUPROTATION> Rotating group CH2CH32 by    -32.70701163588566     
 GROUPROTATION> Rotating group 2CH2CH3 by    -124.3093984536725     
Qu       4955 E=      -63.1707417346 steps=  250 RMS= 0.82931E-04 Markov E=    -68.37897927     t=      686.7
 GROUPROTATION> Rotating group NH2 by     144.4628944434216     
 GROUPROTATION> Rotating group CH2CH31 by     110.6688985616707     
 GROUPROTATION> Rotating group CH2CH32 by    -48.37222596276980     
Qu       4956 E=      -67.0188036995 steps=  238 RMS= 0.31094E-04 Markov E=    -68.37897927     t=      686.9
 GROUPROTATION> Rotating group CH2CH31 by     93.09168619781715     
 GROUPROTATION> Rotating group CH2CH32 by     71.53515312980082     
 GROUPROTATION> Rotating group 2CH2CH3 by    -141.5261733554713     
Qu       4957 E=      -64.2725713825 steps=  230 RMS= 0.61290E-04 Markov E=    -67.01880370     t=      687.0
 GROUPROTATION> Rotating group COO by    -36.27627553726265     
 GROUPROTATION> Rotating group NH2 by     82.93416526330367     
 GROUPROTATION> Rotating group AMIDE by     42.54730623191774     
Qu       4958 E=      -63.5883830556 steps=  275 RMS= 0.80862E-04 Markov E=    -64.27257138     t=      687.1
 GROUPROTATION> Rotating group COO by    -152.4229766162574     
Qu       4959 E=      -63.5883822182 steps=  189 RMS= 0.69592E-04 Markov E=    -63.58838306     t=      687.3
 GROUPROTATION> Rotating group NH2 by    -97.38054563268166     
 GROUPROTATION> Rotating group CH2CH31 by     58.41840956104710     
 GROUPROTATION> Rotating group CH2CH32 by     14.71759151958828     
 GROUPROTATION> Rotating group O2CH2CH3 by    -100.7655777659106     
Qu       4960 E=      -64.2725708948 steps=  325 RMS= 0.52186E-04 Markov E=    -63.58838222     t=      687.4
 GROUPROTATION> Rotating group COO by     10.72504033001101     
 GROUPROTATION> Rotating group CH2CH31 by    -127.9732986432217     
 GROUPROTATION> Rotating group CH2CH32 by    -165.2363516751070     
Qu       4961 E=      -64.1190714216 steps=  284 RMS= 0.57086E-04 Markov E=    -64.27257089     t=      687.6
 GROUPROTATION> Rotating group COO by     54.19326694410062     
 GROUPROTATION> Rotating group NH2 by    -74.76873604120092     
 GROUPROTATION> Rotating group AMIDE by    -11.70273731801519     
 GROUPROTATION> Rotating group CH2CH31 by    -109.1738143473441     
Qu       4962 E=      -63.1707410092 steps=  203 RMS= 0.49374E-04 Markov E=    -64.11907142     t=      687.7
 GROUPROTATION> Rotating group COO by     11.40290144977618     
 GROUPROTATION> Rotating group NH2 by    -58.08744288398550     
 GROUPROTATION> Rotating group CH2CH32 by     178.5420902005252     
 GROUPROTATION> Rotating group 2CH2CH3 by     145.9491738300739     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.90496116248325     
Qu       4963 E=      -66.9138844080 steps=  260 RMS= 0.74121E-04 Markov E=    -64.11907142     t=      687.9
 GROUPROTATION> Rotating group NH2 by    -107.5758987953796     
 GROUPROTATION> Rotating group AMIDE by    -74.93731767694990     
 GROUPROTATION> Rotating group CH2CH31 by    -10.55908158917760     
 GROUPROTATION> Rotating group CH2CH32 by    -110.5936704906494     
Qu       4964 E=      -61.4272930789 steps=  264 RMS= 0.39713E-04 Markov E=    -66.91388441     t=      688.0
 GROUPROTATION> Rotating group NH2 by    -3.811130151795667     
Qu       4965 E=      -66.9138841929 steps=  164 RMS= 0.91348E-04 Markov E=    -66.91388441     t=      688.1
 GROUPROTATION> Rotating group COO by    -104.0745399551668     
 GROUPROTATION> Rotating group NH2 by    -55.79429388208134     
 GROUPROTATION> Rotating group AMIDE by     173.5001830170887     
 GROUPROTATION> Rotating group CH2CH31 by    -154.8238381719007     
 GROUPROTATION> Rotating group CH2CH32 by    -112.7602486239711     
 GROUPROTATION> Rotating group 2CH2CH3 by     128.8701840386981     
Qu       4966 E=      -63.5034212826 steps=  273 RMS= 0.60831E-04 Markov E=    -66.91388419     t=      688.2
 GROUPROTATION> Rotating group COO by    -116.7489642753218     
 GROUPROTATION> Rotating group CH2CH31 by     33.46940816593177     
 GROUPROTATION> Rotating group CH2CH32 by     72.64612040157652     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.9713458737217     
Qu       4967 E=      -64.8377580829 steps=  306 RMS= 0.69010E-04 Markov E=    -66.91388419     t=      688.4
 GROUPROTATION> Rotating group AMIDE by    -103.1946500581688     
 GROUPROTATION> Rotating group CH2CH31 by     176.5834032204656     
 GROUPROTATION> Rotating group CH2CH32 by     154.9894239307744     
Qu       4968 E=      -66.0634192561 steps=  284 RMS= 0.64570E-04 Markov E=    -66.91388419     t=      688.6
 GROUPROTATION> Rotating group COO by     103.6485975633219     
 GROUPROTATION> Rotating group CH2CH32 by     86.84331312016685     
 GROUPROTATION> Rotating group O2CH2CH3 by    -18.12534000282505     
Qu       4969 E=      -64.9976996119 steps=  242 RMS= 0.71249E-04 Markov E=    -66.06341926     t=      688.7
 GROUPROTATION> Rotating group COO by    -99.65634922309182     
 GROUPROTATION> Rotating group NH2 by    -31.39835704682582     
 GROUPROTATION> Rotating group CH2CH31 by     92.38949074413011     
Qu       4970 E=      -62.5539035847 steps=  238 RMS= 0.78219E-04 Markov E=    -64.99769961     t=      688.9
 GROUPROTATION> Rotating group COO by     55.17663994714471     
 GROUPROTATION> Rotating group NH2 by    -133.9947168565966     
 GROUPROTATION> Rotating group CH2CH31 by    -104.9254581863825     
 GROUPROTATION> Rotating group CH2CH32 by     92.78650102298560     
Qu       4971 E=      -63.2830794673 steps=  226 RMS= 0.74542E-04 Markov E=    -64.99769961     t=      689.0
 GROUPROTATION> Rotating group COO by    -23.47139279433295     
 GROUPROTATION> Rotating group NH2 by     32.27211734128507     
 GROUPROTATION> Rotating group CH2CH31 by    -117.0157953233936     
Qu       4972 E=      -64.0952946626 steps=  219 RMS= 0.93784E-04 Markov E=    -64.99769961     t=      689.1
 GROUPROTATION> Rotating group NH2 by    -157.2258823455930     
 GROUPROTATION> Rotating group AMIDE by     162.5139558460075     
Qu       4973 E=      -66.0781743488 steps=  228 RMS= 0.58613E-04 Markov E=    -64.99769961     t=      689.2
 GROUPROTATION> Rotating group COO by    -49.00851901434754     
 GROUPROTATION> Rotating group NH2 by    -29.13859714293062     
 GROUPROTATION> Rotating group CH2CH31 by     46.02061659343120     
 GROUPROTATION> Rotating group CH2CH32 by     128.4275729852804     
 GROUPROTATION> Rotating group 2CH2CH3 by    -5.891332779915648     
Qu       4974 E=      -64.0051125608 steps=  240 RMS= 0.76749E-04 Markov E=    -66.07817435     t=      689.4
 GROUPROTATION> Rotating group COO by     95.00410144402912     
 GROUPROTATION> Rotating group AMIDE by     133.7072401439092     
 GROUPROTATION> Rotating group CH2CH31 by     71.01242092125425     
 GROUPROTATION> Rotating group O2CH2CH3 by     78.72691815142754     
Qu       4975 E=      -60.9334604522 steps=  324 RMS= 0.67627E-04 Markov E=    -66.07817435     t=      689.5
 GROUPROTATION> Rotating group COO by     38.81200398085284     
 GROUPROTATION> Rotating group NH2 by    -79.90891552284911     
 GROUPROTATION> Rotating group CH2CH31 by     27.08628968555137     
 GROUPROTATION> Rotating group 2CH2CH3 by     52.93623901102564     
 GROUPROTATION> Rotating group O2CH2CH3 by    -33.16202324427217     
Qu       4976 E=      -66.7417251667 steps=  253 RMS= 0.57796E-04 Markov E=    -66.07817435     t=      689.7
 GROUPROTATION> Rotating group COO by    -141.2499301233032     
 GROUPROTATION> Rotating group AMIDE by    -124.2187601660389     
 GROUPROTATION> Rotating group CH2CH31 by     33.75765673967349     
 GROUPROTATION> Rotating group 2CH2CH3 by     127.3055089231075     
Qu       4977 E=      -63.6088824110 steps=  261 RMS= 0.71145E-04 Markov E=    -66.74172517     t=      689.8
 GROUPROTATION> Rotating group COO by    -45.80009913134750     
 GROUPROTATION> Rotating group NH2 by     101.2969867498636     
 GROUPROTATION> Rotating group CH2CH31 by     22.44833556036484     
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.63456622817723     
Qu       4978 E=      -66.0781743491 steps=  297 RMS= 0.71531E-04 Markov E=    -66.74172517     t=      690.0
 GROUPROTATION> Rotating group COO by     53.55125315906134     
 GROUPROTATION> Rotating group NH2 by    -101.4181715290326     
 GROUPROTATION> Rotating group CH2CH31 by     144.6178662701932     
Qu       4979 E=      -64.6215804762 steps=  217 RMS= 0.65139E-04 Markov E=    -66.07817435     t=      690.1
 GROUPROTATION> Rotating group COO by     117.3581307685045     
 GROUPROTATION> Rotating group NH2 by    -17.59143994511271     
Qu       4980 E=      -64.6215803504 steps=  208 RMS= 0.45542E-04 Markov E=    -64.62158048     t=      690.2
 GROUPROTATION> Rotating group NH2 by     24.35901068642953     
Qu       4981 E=      -64.6215800810 steps=  194 RMS= 0.80602E-04 Markov E=    -64.62158035     t=      690.3
 GROUPROTATION> Rotating group CH2CH32 by    -64.72369693194779     
Qu       4982 E=      -67.0188034720 steps=  232 RMS= 0.23600E-04 Markov E=    -64.62158008     t=      690.5
 GROUPROTATION> Rotating group CH2CH31 by    -139.6398479784563     
 GROUPROTATION> Rotating group 2CH2CH3 by     153.6246429654103     
Qu       4983 E=      -65.2726339734 steps=  373 RMS= 0.65403E-04 Markov E=    -67.01880347     t=      690.7
 GROUPROTATION> Rotating group AMIDE by     143.1990350483152     
Qu       4984 E=      -65.3106665053 steps=  229 RMS= 0.29586E-04 Markov E=    -67.01880347     t=      690.8
 GROUPROTATION> Rotating group COO by    -7.028510045849394     
 GROUPROTATION> Rotating group 2CH2CH3 by    -111.8048396594917     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.678480055047654     
Qu       4985 E=      -62.6403168404 steps=  230 RMS= 0.15130E-04 Markov E=    -65.31066651     t=      691.0
 GROUPROTATION> Rotating group COO by     174.3561392945528     
 GROUPROTATION> Rotating group CH2CH32 by     86.38888210282890     
Qu       4986 E=      -62.6560660768 steps=  213 RMS= 0.33938E-04 Markov E=    -65.31066651     t=      691.1
 GROUPROTATION> Rotating group CH2CH31 by     78.85390375600346     
Qu       4987 E=      -64.2047014037 steps=  252 RMS= 0.55343E-04 Markov E=    -62.65606608     t=      691.2
 GROUPROTATION> Rotating group COO by     72.04753471305744     
 GROUPROTATION> Rotating group CH2CH31 by    -42.65666148209174     
 GROUPROTATION> Rotating group 2CH2CH3 by    -53.92362930594898     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.08362642793931     
Qu       4988 E=      -60.5562902179 steps=  252 RMS= 0.97427E-04 Markov E=    -64.20470140     t=      691.4
 GROUPROTATION> Rotating group COO by     16.90875033747925     
 GROUPROTATION> Rotating group NH2 by     147.4359358356918     
 GROUPROTATION> Rotating group CH2CH31 by    -155.6385439596867     
 GROUPROTATION> Rotating group CH2CH32 by    -90.04169123412214     
Qu       4989 E=      -64.0781697591 steps=  241 RMS= 0.89184E-04 Markov E=    -64.20470140     t=      691.5
 GROUPROTATION> Rotating group CH2CH31 by     13.10901697863780     
Qu       4990 E=      -64.0781695277 steps=  214 RMS= 0.81919E-04 Markov E=    -64.07816976     t=      691.6
 GROUPROTATION> Rotating group COO by     3.296990030360343     
 GROUPROTATION> Rotating group NH2 by    -124.3331117290080     
 GROUPROTATION> Rotating group CH2CH32 by    -88.26970140041432     
Qu       4991 E=      -64.6455802801 steps=  221 RMS= 0.49578E-04 Markov E=    -64.07816953     t=      691.7
 GROUPROTATION> Rotating group NH2 by     158.4260408149783     
 GROUPROTATION> Rotating group CH2CH31 by     142.2826945270386     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.7869303084824     
Qu       4992 E=      -61.8478017347 steps=  234 RMS= 0.73200E-04 Markov E=    -64.64558028     t=      691.9
 GROUPROTATION> Rotating group NH2 by    -96.00319351459882     
 GROUPROTATION> Rotating group O2CH2CH3 by    -43.19851759582836     
Qu       4993 E=      -64.5501264288 steps=  257 RMS= 0.71961E-04 Markov E=    -64.64558028     t=      692.0
 GROUPROTATION> Rotating group COO by     140.2642762380310     
 GROUPROTATION> Rotating group CH2CH32 by    -21.31937884845614     
Qu       4994 E=      -64.5501258141 steps=  211 RMS= 0.76276E-04 Markov E=    -64.55012643     t=      692.1
 GROUPROTATION> Rotating group COO by     4.751143388290870     
 GROUPROTATION> Rotating group CH2CH32 by     44.34913795060779     
 GROUPROTATION> Rotating group 2CH2CH3 by    -42.81296404026839     
Qu       4995 E=      -64.5501259754 steps=  244 RMS= 0.64701E-04 Markov E=    -64.55012581     t=      692.3
 GROUPROTATION> Rotating group COO by    -12.97499191839245     
 GROUPROTATION> Rotating group NH2 by     29.07659825702759     
 GROUPROTATION> Rotating group CH2CH32 by    -170.9559224616311     
Qu       4996 E=      -62.5539035855 steps=  224 RMS= 0.54724E-04 Markov E=    -64.55012598     t=      692.4
 GROUPROTATION> Rotating group COO by    -18.25279867510348     
 GROUPROTATION> Rotating group NH2 by     136.9429088521038     
Qu       4997 E=      -64.6455797698 steps=  199 RMS= 0.87413E-04 Markov E=    -64.55012598     t=      692.5
 GROUPROTATION> Rotating group COO by    -69.44946418198268     
 GROUPROTATION> Rotating group AMIDE by    -105.6712104142904     
Qu       4998 E=      -66.3909806447 steps=  271 RMS= 0.40068E-04 Markov E=    -64.64557977     t=      692.7
 GROUPROTATION> Rotating group COO by     158.4573291658617     
 GROUPROTATION> Rotating group NH2 by     96.30089416652268     
 GROUPROTATION> Rotating group CH2CH31 by     10.74470433754369     
Qu       4999 E=      -65.6952070816 steps=  231 RMS= 0.39008E-04 Markov E=    -66.39098064     t=      692.8
 GROUPROTATION> Rotating group COO by    -98.61883863011074     
 GROUPROTATION> Rotating group CH2CH31 by    -138.8445019911036     
Qu       5000 E=      -63.8951903160 steps=  223 RMS= 0.71178E-04 Markov E=    -65.69520708     t=      692.9
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
Acceptance ratio for run=     0.58860 Step=     0.00000 Angular step factor=     0.00000 T=     1.50000
Final Quench      1 energy=      -68.3789792765 steps=    6 RMS force=      0.0000060 time=      692.95
Final Quench      2 energy=      -67.7948994189 steps=    4 RMS force=      0.0000054 time=      692.95
Final Quench      3 energy=      -67.5682017811 steps=    2 RMS force=      0.0000085 time=      692.95
Final Quench      4 energy=      -67.5412848715 steps=    2 RMS force=      0.0000063 time=      692.95
Final Quench      5 energy=      -67.3979669989 steps=    0 RMS force=      0.0000084 time=      692.95
Final Quench      6 energy=      -67.2887572012 steps=    6 RMS force=      0.0000073 time=      692.96
Final Quench      7 energy=      -67.1538362147 steps=    4 RMS force=      0.0000085 time=      692.96
Final Quench      8 energy=      -67.1212040989 steps=    5 RMS force=      0.0000076 time=      692.96
Final Quench      9 energy=      -67.0188036997 steps=    2 RMS force=      0.0000062 time=      692.96
Final Quench     10 energy=      -66.9138847720 steps=    2 RMS force=      0.0000094 time=      692.97
Final Quench     11 energy=      -66.8360690687 steps=    4 RMS force=      0.0000096 time=      692.97
Final Quench     12 energy=      -66.7964192787 steps=    0 RMS force=      0.0000075 time=      692.97
Final Quench     13 energy=      -66.7417251676 steps=    6 RMS force=      0.0000081 time=      692.97
Final Quench     14 energy=      -66.4827170103 steps=    6 RMS force=      0.0000096 time=      692.98
Final Quench     15 energy=      -66.4590481320 steps=    2 RMS force=      0.0000092 time=      692.98
Final Quench     16 energy=      -66.3909809106 steps=    6 RMS force=      0.0000085 time=      692.98
Final Quench     17 energy=      -66.3446719146 steps=    6 RMS force=      0.0000071 time=      692.98
Final Quench     18 energy=      -66.3213290669 steps=    9 RMS force=      0.0000078 time=      692.99
Final Quench     19 energy=      -66.2312667627 steps=    6 RMS force=      0.0000042 time=      692.99
Final Quench     20 energy=      -66.1531490599 steps=    6 RMS force=      0.0000089 time=      693.00
Final Quench     21 energy=      -66.0781743497 steps=    4 RMS force=      0.0000070 time=      693.00
Final Quench     22 energy=      -66.0394695252 steps=    6 RMS force=      0.0000064 time=      693.00
Final Quench     23 energy=      -66.0157141010 steps=    2 RMS force=      0.0000082 time=      693.00
Final Quench     24 energy=      -65.8664061858 steps=    2 RMS force=      0.0000089 time=      693.00
Final Quench     25 energy=      -65.8412037735 steps=    6 RMS force=      0.0000070 time=      693.01
Final Quench     26 energy=      -65.8042006604 steps=    6 RMS force=      0.0000086 time=      693.01
Final Quench     27 energy=      -65.7829068991 steps=    2 RMS force=      0.0000063 time=      693.01
Final Quench     28 energy=      -65.6952070820 steps=    6 RMS force=      0.0000076 time=      693.02
Final Quench     29 energy=      -65.6751635610 steps=    2 RMS force=      0.0000088 time=      693.02
Final Quench     30 energy=      -65.5945109848 steps=    4 RMS force=      0.0000082 time=      693.02
Final Quench     31 energy=      -65.5405250537 steps=   14 RMS force=      0.0000083 time=      693.03
Final Quench     32 energy=      -65.4411448297 steps=    5 RMS force=      0.0000065 time=      693.03
Final Quench     33 energy=      -65.4174788243 steps=    6 RMS force=      0.0000094 time=      693.03
Final Quench     34 energy=      -65.3581769966 steps=    9 RMS force=      0.0000065 time=      693.04
Final Quench     35 energy=      -65.3241907276 steps=    6 RMS force=      0.0000075 time=      693.04
Final Quench     36 energy=      -65.2902157034 steps=   10 RMS force=      0.0000080 time=      693.05
Final Quench     37 energy=      -65.2587019381 steps=    7 RMS force=      0.0000075 time=      693.05
Final Quench     38 energy=      -65.2359963177 steps=    6 RMS force=      0.0000094 time=      693.05
Final Quench     39 energy=      -65.2139290883 steps=    6 RMS force=      0.0000047 time=      693.06
Final Quench     40 energy=      -65.1766717302 steps=    8 RMS force=      0.0000091 time=      693.06
Final Quench     41 energy=      -65.1383475637 steps=    2 RMS force=      0.0000096 time=      693.06
Final Quench     42 energy=      -65.1102145966 steps=    2 RMS force=      0.0000080 time=      693.07
Final Quench     43 energy=      -65.0784130557 steps=    7 RMS force=      0.0000098 time=      693.07
Final Quench     44 energy=      -65.0397020377 steps=    6 RMS force=      0.0000097 time=      693.07
Final Quench     45 energy=      -64.9982474993 steps=    6 RMS force=      0.0000072 time=      693.08
Final Quench     46 energy=      -64.9480479538 steps=    6 RMS force=      0.0000098 time=      693.08
Final Quench     47 energy=      -64.8967909085 steps=    7 RMS force=      0.0000080 time=      693.08
Final Quench     48 energy=      -64.8616888084 steps=   11 RMS force=      0.0000070 time=      693.09
Final Quench     49 energy=      -64.8377580839 steps=    6 RMS force=      0.0000097 time=      693.09
Final Quench     50 energy=      -64.8018963974 steps=    5 RMS force=      0.0000099 time=      693.10
Final Quench     51 energy=      -64.7664093675 steps=    6 RMS force=      0.0000088 time=      693.10
Final Quench     52 energy=      -64.7141321009 steps=    6 RMS force=      0.0000091 time=      693.10
Final Quench     53 energy=      -64.6814488871 steps=    6 RMS force=      0.0000066 time=      693.11
Final Quench     54 energy=      -64.6455802803 steps=    4 RMS force=      0.0000087 time=      693.11
Final Quench     55 energy=      -64.6215807647 steps=    6 RMS force=      0.0000065 time=      693.11
Final Quench     56 energy=      -64.5721515757 steps=    7 RMS force=      0.0000042 time=      693.12
Final Quench     57 energy=      -64.5501264301 steps=    2 RMS force=      0.0000097 time=      693.12
Final Quench     58 energy=      -64.5131599694 steps=    9 RMS force=      0.0000084 time=      693.12
Final Quench     59 energy=      -64.4871352784 steps=   63 RMS force=      0.0000096 time=      693.15
Final Quench     60 energy=      -64.4612849609 steps=    6 RMS force=      0.0000090 time=      693.16
Final Quench     61 energy=      -64.4338675198 steps=    7 RMS force=      0.0000083 time=      693.16
Final Quench     62 energy=      -64.4009359843 steps=    9 RMS force=      0.0000089 time=      693.17
Final Quench     63 energy=      -64.3637532975 steps=    6 RMS force=      0.0000048 time=      693.17
Final Quench     64 energy=      -64.3262260290 steps=   10 RMS force=      0.0000063 time=      693.18
Final Quench     65 energy=      -64.2881933847 steps=   10 RMS force=      0.0000064 time=      693.18
Final Quench     66 energy=      -64.2604129959 steps=    5 RMS force=      0.0000075 time=      693.18
Final Quench     67 energy=      -64.2293076554 steps=    9 RMS force=      0.0000076 time=      693.19
Final Quench     68 energy=      -64.2047014250 steps=    9 RMS force=      0.0000079 time=      693.19
Final Quench     69 energy=      -64.1841249807 steps=    9 RMS force=      0.0000062 time=      693.20
Final Quench     70 energy=      -64.1623805934 steps=    5 RMS force=      0.0000069 time=      693.20
Final Quench     71 energy=      -64.1190719244 steps=   12 RMS force=      0.0000082 time=      693.21
Final Quench     72 energy=      -64.0952948413 steps=    4 RMS force=      0.0000099 time=      693.21
Final Quench     73 energy=      -64.0695960801 steps=    5 RMS force=      0.0000076 time=      693.21
Final Quench     74 energy=      -64.0464200224 steps=   23 RMS force=      0.0000100 time=      693.23
Final Quench     75 energy=      -64.0081652431 steps=    4 RMS force=      0.0000094 time=      693.23
Final Quench     76 energy=      -63.9648960121 steps=    6 RMS force=      0.0000099 time=      693.23
Final Quench     77 energy=      -63.9372663069 steps=    6 RMS force=      0.0000082 time=      693.23
Final Quench     78 energy=      -63.9035975773 steps=    7 RMS force=      0.0000076 time=      693.24
Final Quench     79 energy=      -63.8704544176 steps=    7 RMS force=      0.0000088 time=      693.24
Final Quench     80 energy=      -63.8503495526 steps=    7 RMS force=      0.0000080 time=      693.25
Final Quench     81 energy=      -63.8062705818 steps=    5 RMS force=      0.0000084 time=      693.25
Final Quench     82 energy=      -63.7653168416 steps=   11 RMS force=      0.0000064 time=      693.25
Final Quench     83 energy=      -63.7262622741 steps=   11 RMS force=      0.0000091 time=      693.26
Final Quench     84 energy=      -63.6994901178 steps=   11 RMS force=      0.0000084 time=      693.27
Final Quench     85 energy=      -63.6769186329 steps=    6 RMS force=      0.0000087 time=      693.27
Final Quench     86 energy=      -63.6088828297 steps=    6 RMS force=      0.0000100 time=      693.27
Final Quench     87 energy=      -63.5883830563 steps=   11 RMS force=      0.0000058 time=      693.28
Final Quench     88 energy=      -63.5260950541 steps=    7 RMS force=      0.0000095 time=      693.28
Final Quench     89 energy=      -63.5034212835 steps=    7 RMS force=      0.0000087 time=      693.29
Final Quench     90 energy=      -63.4628423892 steps=    9 RMS force=      0.0000047 time=      693.29
Final Quench     91 energy=      -63.4218534507 steps=    7 RMS force=      0.0000097 time=      693.30
Final Quench     92 energy=      -63.3975213371 steps=    7 RMS force=      0.0000089 time=      693.30
Final Quench     93 energy=      -63.3626546545 steps=    9 RMS force=      0.0000085 time=      693.30
Final Quench     94 energy=      -63.3367087725 steps=   18 RMS force=      0.0000094 time=      693.31
Final Quench     95 energy=      -63.3091048747 steps=   11 RMS force=      0.0000077 time=      693.32
Final Quench     96 energy=      -63.2830794800 steps=    6 RMS force=      0.0000076 time=      693.32
Final Quench     97 energy=      -63.2561446107 steps=    6 RMS force=      0.0000058 time=      693.33
Final Quench     98 energy=      -63.2302653910 steps=   12 RMS force=      0.0000078 time=      693.33
Final Quench     99 energy=      -63.1968288836 steps=   16 RMS force=      0.0000084 time=      693.34
Final Quench    100 energy=      -63.1707417629 steps=    6 RMS force=      0.0000082 time=      693.35
