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 21:04:43
  [-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:
       46.8840000000       44.6030000000       45.8790000000
       45.5240000000       45.2230000000       45.5390000000
       44.4540000000       44.1630000000       45.2290000000
       43.1640000000       44.8230000000       44.6690000000
       42.4140000000       45.7630000000       45.6290000000
       44.1940000000       43.4030000000       46.4390000000
       43.5140000000       42.1330000000       46.2590000000
       42.4940000000       42.0330000000       47.2090000000
       41.8440000000       40.8230000000       47.4990000000
       40.5340000000       40.8230000000       48.2990000000
       40.0840000000       39.7230000000       48.6890000000
       39.9640000000       41.9130000000       48.5290000000
       42.4340000000       39.4830000000       47.0190000000
       43.6040000000       39.6230000000       46.0190000000
       44.4640000000       38.4330000000       46.1690000000
       45.2340000000       38.5130000000       45.5390000000
       43.9440000000       37.6030000000       45.9790000000
       44.4340000000       40.8930000000       46.2990000000
       45.5040000000       41.0030000000       45.2890000000
       45.1640000000       41.1230000000       44.3490000000
       46.8040000000       40.9530000000       45.5790000000
       47.7240000000       41.0630000000       44.3690000000
       47.2640000000       40.8130000000       46.7090000000
       42.7610000000       38.9800000000       47.8190000000
       41.7040000000       38.9580000000       46.5800000000
       48.2850000000       40.2370000000       44.3100000000
       48.3100000000       41.8660000000       44.4780000000
       47.1670000000       41.1560000000       43.5440000000
       43.2630000000       39.6620000000       45.0800000000
       42.2190000000       42.8590000000       47.7000000000
       44.8890000000       40.8400000000       47.1880000000
       47.5860000000       45.3130000000       45.8330000000
       47.0860000000       43.8800000000       45.2190000000
       46.8460000000       44.2210000000       46.8020000000
       45.2190000000       45.7740000000       46.3160000000
       45.6320000000       45.8170000000       44.7420000000
       44.7870000000       43.4960000000       44.5620000000
       43.4120000000       45.3520000000       43.8580000000
       42.5330000000       44.0950000000       44.4020000000
       41.4890000000       45.4120000000       45.7720000000
       42.3730000000       46.6770000000       45.2240000000
       42.9040000000       45.7970000000       46.5000000000
       43.0700000000       42.1870000000       45.3640000000
  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=      -86.4377073026 steps=  244 RMS= 0.86114E-04 Markov E=    -86.43770730     t=        0.2
 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=      -81.0013691027 steps=  224 RMS= 0.32788E-04 Markov E=    -86.43770730     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=      -87.1701587978 steps=  296 RMS= 0.82422E-04 Markov E=    -86.43770730     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=      -82.8280832871 steps=  275 RMS= 0.83827E-04 Markov E=    -87.17015880     t=        0.7
 GROUPROTATION> Rotating group COO by    -16.53192347701253     
 GROUPROTATION> Rotating group NH2 by     125.5256087247129     
 GROUPROTATION> Rotating group CH2CH32 by     168.2162932139280     
Qu          4 E=      -84.3584927183 steps=  266 RMS= 0.75224E-04 Markov E=    -87.17015880     t=        0.8
 GROUPROTATION> Rotating group CH2CH32 by     51.65097340443574     
 GROUPROTATION> Rotating group O2CH2CH3 by    -94.01691596249034     
Qu          5 E=      -86.1644564146 steps=  287 RMS= 0.37310E-04 Markov E=    -87.17015880     t=        1.0
 GROUPROTATION> Rotating group COO by     65.05525548263294     
 GROUPROTATION> Rotating group CH2CH31 by     123.0595804816597     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.7378294106970     
Qu          6 E=      -83.2506750559 steps=  326 RMS= 0.48802E-04 Markov E=    -86.16445641     t=        1.2
 GROUPROTATION> Rotating group COO by    -107.6981086542284     
 GROUPROTATION> Rotating group NH2 by     60.92541821414189     
 GROUPROTATION> Rotating group O2CH2CH3 by     55.34162014944632     
Qu          7 E=      -87.1682364351 steps=  307 RMS= 0.55310E-04 Markov E=    -86.16445641     t=        1.3
 GROUPROTATION> Rotating group COO by     124.0637147123341     
 GROUPROTATION> Rotating group NH2 by     41.81117301903459     
 GROUPROTATION> Rotating group AMIDE by    -146.6355952792555     
 GROUPROTATION> Rotating group CH2CH31 by     154.1301698749521     
Qu          8 E=      -81.1205316861 steps=  239 RMS= 0.52602E-04 Markov E=    -87.16823644     t=        1.5
 GROUPROTATION> Rotating group NH2 by     104.4679491392341     
 GROUPROTATION> Rotating group AMIDE by     47.27239574882469     
Qu          9 E=      -86.4377073036 steps=  221 RMS= 0.16707E-04 Markov E=    -87.16823644     t=        1.6
 GROUPROTATION> Rotating group CH2CH31 by    -113.5080706824149     
 GROUPROTATION> Rotating group O2CH2CH3 by    -154.8088770476043     
Qu         10 E=      -81.9011250269 steps=  206 RMS= 0.53439E-04 Markov E=    -86.43770730     t=        1.7
 GROUPROTATION> Rotating group AMIDE by     18.83497412564084     
Qu         11 E=      -86.4377072613 steps=  212 RMS= 0.82890E-04 Markov E=    -86.43770730     t=        1.8
 GROUPROTATION> Rotating group COO by    -71.56349747655915     
 GROUPROTATION> Rotating group AMIDE by     151.8428266152355     
 GROUPROTATION> Rotating group CH2CH31 by     40.81161584415717     
Qu         12 E=      -84.7607416766 steps=  247 RMS= 0.88997E-04 Markov E=    -86.43770726     t=        2.0
 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=      -86.4377073018 steps=  280 RMS= 0.83935E-04 Markov E=    -86.43770726     t=        2.1
 GROUPROTATION> Rotating group COO by     145.0643878127058     
 GROUPROTATION> Rotating group NH2 by    -121.2247343628875     
 GROUPROTATION> Rotating group CH2CH31 by     41.57990474130680     
Qu         14 E=      -87.1701587174 steps=  224 RMS= 0.68477E-04 Markov E=    -86.43770730     t=        2.3
 GROUPROTATION> Rotating group AMIDE by    -144.5773246255485     
 GROUPROTATION> Rotating group CH2CH32 by     89.86412369450183     
Qu         15 E=      -84.4119568957 steps=  216 RMS= 0.63005E-04 Markov E=    -87.17015872     t=        2.4
 GROUPROTATION> Rotating group COO by     94.96933860830994     
 GROUPROTATION> Rotating group NH2 by    -151.8444983606043     
Qu         16 E=      -86.1198132516 steps=  226 RMS= 0.93027E-04 Markov E=    -87.17015872     t=        2.5
 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=      -83.4309420794 steps=  204 RMS= 0.96132E-04 Markov E=    -87.17015872     t=        2.6
 GROUPROTATION> Rotating group COO by     53.79752859949681     
 GROUPROTATION> Rotating group AMIDE by    -79.03780428779497     
 GROUPROTATION> Rotating group CH2CH32 by    -42.52768359122499     
Qu         18 E=      -84.9818124003 steps=  265 RMS= 0.39048E-04 Markov E=    -87.17015872     t=        2.8
 GROUPROTATION> Rotating group COO by    -14.33703219782936     
 GROUPROTATION> Rotating group NH2 by     126.1511500844890     
 GROUPROTATION> Rotating group CH2CH31 by    -144.2064393426083     
Qu         19 E=      -85.4393824436 steps=  225 RMS= 0.26609E-04 Markov E=    -87.17015872     t=        2.9
 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=      -86.1644564145 steps=  319 RMS= 0.56208E-04 Markov E=    -87.17015872     t=        3.1
 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=      -83.1402793094 steps=  248 RMS= 0.33201E-04 Markov E=    -86.16445641     t=        3.2
 GROUPROTATION> Rotating group NH2 by    -84.54553188224136     
 GROUPROTATION> Rotating group CH2CH31 by     124.6116605938864     
 GROUPROTATION> Rotating group CH2CH32 by    -167.2281151659818     
Qu         22 E=      -85.2540753431 steps=  241 RMS= 0.22269E-04 Markov E=    -86.16445641     t=        3.3
 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=      -84.6284324773 steps=  325 RMS= 0.96903E-04 Markov E=    -86.16445641     t=        3.5
 GROUPROTATION> Rotating group AMIDE by    -92.71440808515212     
 GROUPROTATION> Rotating group CH2CH31 by    -78.99740031531604     
 GROUPROTATION> Rotating group CH2CH32 by    -16.18462347892947     
Qu         24 E=      -80.4736245061 steps=  229 RMS= 0.67667E-04 Markov E=    -84.62843248     t=        3.7
 GROUPROTATION> Rotating group COO by     172.6785583997934     
 GROUPROTATION> Rotating group NH2 by    -63.28417620349791     
 GROUPROTATION> Rotating group CH2CH32 by    -51.52202073288329     
Qu         25 E=      -84.6331146103 steps=  221 RMS= 0.55048E-04 Markov E=    -84.62843248     t=        3.8
 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=      -84.1806616098 steps=  268 RMS= 0.71857E-04 Markov E=    -84.63311461     t=        3.9
 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=      -77.5745464181 steps=  259 RMS= 0.91306E-04 Markov E=    -84.18066161     t=        4.1
 GROUPROTATION> Rotating group COO by     100.3477552010237     
 GROUPROTATION> Rotating group CH2CH31 by     150.2185086594707     
Qu         28 E=      -86.6623220669 steps=  243 RMS= 0.46178E-04 Markov E=    -84.18066161     t=        4.2
 GROUPROTATION> Rotating group COO by     49.78156849935022     
 GROUPROTATION> Rotating group NH2 by    -14.76551829862738     
 GROUPROTATION> Rotating group AMIDE by    -27.77278256075912     
Qu         29 E=      -86.6623217302 steps=  222 RMS= 0.67856E-04 Markov E=    -86.66232207     t=        4.3
 GROUPROTATION> Rotating group CH2CH31 by    -129.5137828571366     
 GROUPROTATION> Rotating group CH2CH32 by    -64.67209825433036     
Qu         30 E=      -84.1839845965 steps=  226 RMS= 0.70976E-04 Markov E=    -86.66232173     t=        4.5
 GROUPROTATION> Rotating group COO by     122.1921821005359     
 GROUPROTATION> Rotating group NH2 by     12.48330256380402     
 GROUPROTATION> Rotating group AMIDE by     164.8736470852139     
 GROUPROTATION> Rotating group CH2CH31 by     120.8567368918728     
 GROUPROTATION> Rotating group CH2CH32 by    -56.41594858332513     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.1998629809743     
 GROUPROTATION> Rotating group O2CH2CH3 by    -153.8691798846350     
Qu         31 E=      -74.2410143971 steps=  245 RMS= 0.98724E-04 Markov E=    -86.66232173     t=        4.6
 GROUPROTATION> Rotating group COO by     151.4100576923588     
 GROUPROTATION> Rotating group AMIDE by     25.80665756066847     
 GROUPROTATION> Rotating group CH2CH31 by    -39.69487441803004     
 GROUPROTATION> Rotating group CH2CH32 by    -79.17849119203406     
 GROUPROTATION> Rotating group O2CH2CH3 by    -30.81722231469167     
Qu         32 E=      -86.2042171176 steps=  260 RMS= 0.77538E-04 Markov E=    -86.66232173     t=        4.7
 GROUPROTATION> Rotating group NH2 by    -56.96074615416311     
 GROUPROTATION> Rotating group CH2CH31 by     8.437894067351550     
Qu         33 E=      -86.2042171269 steps=  219 RMS= 0.30216E-04 Markov E=    -86.20421712     t=        4.9
 GROUPROTATION> Rotating group COO by    -28.66238959168185     
 GROUPROTATION> Rotating group NH2 by     149.7534446545424     
 GROUPROTATION> Rotating group 2CH2CH3 by    -179.2957284668129     
Qu         34 E=      -83.0386157557 steps=  284 RMS= 0.95677E-04 Markov E=    -86.20421713     t=        5.0
 GROUPROTATION> Rotating group COO by     98.02540971636441     
 GROUPROTATION> Rotating group NH2 by     56.72811582372734     
 GROUPROTATION> Rotating group AMIDE by     85.12422183828173     
 GROUPROTATION> Rotating group CH2CH32 by    -54.59225377651405     
Qu         35 E=      -87.2101953324 steps=  276 RMS= 0.66685E-04 Markov E=    -86.20421713     t=        5.2
 GROUPROTATION> Rotating group COO by     77.11110633524339     
 GROUPROTATION> Rotating group CH2CH31 by    -62.57767812444416     
Qu         36 E=      -85.9396391958 steps=  249 RMS= 0.41553E-04 Markov E=    -87.21019533     t=        5.3
 GROUPROTATION> Rotating group NH2 by    -120.2886161782558     
 GROUPROTATION> Rotating group AMIDE by    -24.00394339726944     
 GROUPROTATION> Rotating group CH2CH32 by    -124.4400867483748     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.41638316493649     
 GROUPROTATION> Rotating group O2CH2CH3 by    -8.445945005333035     
Qu         37 E=      -84.9231236004 steps=  247 RMS= 0.76736E-04 Markov E=    -87.21019533     t=        5.5
 GROUPROTATION> Rotating group COO by     130.3694561476491     
 GROUPROTATION> Rotating group NH2 by    -64.34839192871003     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.72569230255338     
Qu         38 E=      -87.2082722908 steps=  297 RMS= 0.68616E-04 Markov E=    -87.21019533     t=        5.6
 GROUPROTATION> Rotating group NH2 by     152.1346163086248     
 GROUPROTATION> Rotating group CH2CH32 by    -16.48270919433840     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.93444888369400     
 GROUPROTATION> Rotating group O2CH2CH3 by    -39.66527664372811     
Qu         39 E=      -86.4772328161 steps=  228 RMS= 0.69488E-04 Markov E=    -87.20827229     t=        5.8
 GROUPROTATION> Rotating group CH2CH31 by    -112.7429649613210     
 GROUPROTATION> Rotating group 2CH2CH3 by    -116.0285339067886     
Qu         40 E=      -85.6690690429 steps=  218 RMS= 0.43628E-04 Markov E=    -86.47723282     t=        5.9
 GROUPROTATION> Rotating group NH2 by    -47.39368346322554     
 GROUPROTATION> Rotating group CH2CH31 by     62.94228909838870     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.9661335229535     
Qu         41 E=      -81.0412850345 steps=  221 RMS= 0.30485E-04 Markov E=    -85.66906904     t=        6.0
 GROUPROTATION> Rotating group NH2 by     161.8151595098046     
 GROUPROTATION> Rotating group AMIDE by     116.1917590661859     
 GROUPROTATION> Rotating group CH2CH32 by    -62.90776621208494     
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.15248336771207     
Qu         42 E=      -83.1725831812 steps=  307 RMS= 0.58298E-04 Markov E=    -85.66906904     t=        6.2
 GROUPROTATION> Rotating group NH2 by     141.0383580689054     
 GROUPROTATION> Rotating group AMIDE by    -18.76255628059700     
 GROUPROTATION> Rotating group CH2CH31 by    -59.51645907218808     
 GROUPROTATION> Rotating group 2CH2CH3 by    -157.5989809329284     
Qu         43 E=      -74.8683212890 steps=  310 RMS= 0.75307E-04 Markov E=    -85.66906904     t=        6.4
 GROUPROTATION> Rotating group COO by     34.01481043587358     
 GROUPROTATION> Rotating group CH2CH31 by    -62.63544858862691     
Qu         44 E=      -83.5370718638 steps=  230 RMS= 0.31465E-04 Markov E=    -85.66906904     t=        6.5
 GROUPROTATION> Rotating group COO by     161.7458421875278     
 GROUPROTATION> Rotating group NH2 by     129.0761158198609     
 GROUPROTATION> Rotating group O2CH2CH3 by     121.6990795493215     
Qu         45 E=      -85.0097693790 steps=  275 RMS= 0.98811E-04 Markov E=    -85.66906904     t=        6.6
 GROUPROTATION> Rotating group NH2 by    -112.8940519610287     
 GROUPROTATION> Rotating group O2CH2CH3 by     172.1861102947620     
Qu         46 E=      -84.2755282507 steps=  218 RMS= 0.80334E-04 Markov E=    -85.66906904     t=        6.8
 GROUPROTATION> Rotating group COO by    -109.5145926427387     
 GROUPROTATION> Rotating group NH2 by     165.7529814128380     
Qu         47 E=      -83.6643396143 steps=  216 RMS= 0.92697E-04 Markov E=    -84.27552825     t=        6.9
 GROUPROTATION> Rotating group NH2 by    -121.6724836733430     
 GROUPROTATION> Rotating group CH2CH31 by     63.49295385484839     
 GROUPROTATION> Rotating group CH2CH32 by    -151.7727735849019     
Qu         48 E=      -82.6693971341 steps=  201 RMS= 0.21076E-04 Markov E=    -83.66433961     t=        7.0
 GROUPROTATION> Rotating group O2CH2CH3 by    -139.6264252308967     
Qu         49 E=      -85.6715760556 steps=  227 RMS= 0.96882E-04 Markov E=    -83.66433961     t=        7.1
 GROUPROTATION> Rotating group CH2CH32 by    -69.79657927303828     
 GROUPROTATION> Rotating group O2CH2CH3 by    -54.22394510771336     
Qu         50 E=      -83.9593952749 steps=  299 RMS= 0.77457E-04 Markov E=    -85.67157606     t=        7.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     58.38868503715206     
 GROUPROTATION> Rotating group NH2 by    -55.15523032623371     
 GROUPROTATION> Rotating group AMIDE by    -9.444830988092177     
 GROUPROTATION> Rotating group CH2CH32 by    -140.6083148791502     
Qu         51 E=      -83.5620042507 steps=  234 RMS= 0.40751E-04 Markov E=    -85.67157606     t=        7.4
 GROUPROTATION> Rotating group COO by    -94.16008433048619     
 GROUPROTATION> Rotating group NH2 by    -45.48807888567958     
 GROUPROTATION> Rotating group CH2CH31 by     64.03581251422334     
 GROUPROTATION> Rotating group O2CH2CH3 by     156.9590073092097     
Qu         52 E=      -83.6654008668 steps=  251 RMS= 0.60563E-04 Markov E=    -85.67157606     t=        7.6
 GROUPROTATION> Rotating group NH2 by     3.195116182849249     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.1834743787847     
Qu         53 E=      -81.9389361607 steps=  237 RMS= 0.28455E-04 Markov E=    -83.66540087     t=        7.7
 GROUPROTATION> Rotating group COO by    -21.15668595723628     
 GROUPROTATION> Rotating group NH2 by    -175.8428554451583     
 GROUPROTATION> Rotating group CH2CH32 by    -83.38618929289619     
 GROUPROTATION> Rotating group 2CH2CH3 by    -171.3516662552312     
Qu         54 E=      -77.8110843375 steps=  271 RMS= 0.59928E-04 Markov E=    -83.66540087     t=        7.9
 GROUPROTATION> Rotating group COO by    -40.80072974940665     
 GROUPROTATION> Rotating group NH2 by     47.51646070095931     
 GROUPROTATION> Rotating group CH2CH31 by    -16.57631613756808     
Qu         55 E=      -83.6654008151 steps=  196 RMS= 0.70280E-04 Markov E=    -83.66540087     t=        8.0
 GROUPROTATION> Rotating group NH2 by     164.0536472457721     
 GROUPROTATION> Rotating group AMIDE by     1.980155494255014     
 GROUPROTATION> Rotating group O2CH2CH3 by     112.6607368415683     
Qu         56 E=      -85.2714736259 steps=  295 RMS= 0.57941E-04 Markov E=    -83.66540082     t=        8.1
 GROUPROTATION> Rotating group NH2 by    -46.29537568157168     
 GROUPROTATION> Rotating group O2CH2CH3 by    -53.72786818452493     
Qu         57 E=      -85.2714736030 steps=  268 RMS= 0.82826E-04 Markov E=    -85.27147363     t=        8.3
 GROUPROTATION> Rotating group COO by     47.51637104965134     
 GROUPROTATION> Rotating group AMIDE by     162.1552246371578     
 GROUPROTATION> Rotating group CH2CH32 by     158.0209016862145     
Qu         58 E=      -83.5795393178 steps=  230 RMS= 0.31734E-04 Markov E=    -85.27147360     t=        8.4
 GROUPROTATION> Rotating group NH2 by     155.9812101289280     
 GROUPROTATION> Rotating group 2CH2CH3 by    -146.9477771391868     
Qu         59 E=      -81.9432642483 steps=  225 RMS= 0.92524E-04 Markov E=    -85.27147360     t=        8.5
 GROUPROTATION> Rotating group COO by     84.05257717675184     
 GROUPROTATION> Rotating group AMIDE by     86.38030061788342     
 GROUPROTATION> Rotating group CH2CH32 by    -143.6108276718816     
 GROUPROTATION> Rotating group 2CH2CH3 by     129.4748669040690     
Qu         60 E=      -81.0594242818 steps=  274 RMS= 0.44656E-04 Markov E=    -85.27147360     t=        8.7
 GROUPROTATION> Rotating group NH2 by     95.97310415998180     
 GROUPROTATION> Rotating group O2CH2CH3 by    -24.04715656928424     
Qu         61 E=      -86.0940470619 steps=  233 RMS= 0.65135E-04 Markov E=    -85.27147360     t=        8.8
 GROUPROTATION> Rotating group COO by    -149.6629902866810     
 GROUPROTATION> Rotating group NH2 by    -81.80353105423752     
 GROUPROTATION> Rotating group AMIDE by     89.76570338450303     
 GROUPROTATION> Rotating group CH2CH32 by     49.83710928931076     
Qu         62 E=      -85.2463779597 steps=  262 RMS= 0.58672E-04 Markov E=    -86.09404706     t=        9.0
 GROUPROTATION> Rotating group COO by    -99.82055567316566     
 GROUPROTATION> Rotating group AMIDE by    -87.81723456829272     
 GROUPROTATION> Rotating group CH2CH32 by    -65.08243359885145     
 GROUPROTATION> Rotating group 2CH2CH3 by     172.8137836406063     
Qu         63 E=      -81.2097391477 steps=  344 RMS= 0.79862E-04 Markov E=    -85.24637796     t=        9.2
 GROUPROTATION> Rotating group NH2 by     165.9898853825682     
 GROUPROTATION> Rotating group CH2CH31 by     132.1957441411855     
Qu         64 E=      -86.1743033208 steps=  218 RMS= 0.88963E-04 Markov E=    -85.24637796     t=        9.3
 GROUPROTATION> Rotating group COO by    -22.56215342555139     
 GROUPROTATION> Rotating group NH2 by     102.2581245237595     
Qu         65 E=      -85.7333167157 steps=  193 RMS= 0.85198E-04 Markov E=    -86.17430332     t=        9.4
 GROUPROTATION> Rotating group COO by    -45.73571012020626     
 GROUPROTATION> Rotating group NH2 by     49.11864867666446     
 GROUPROTATION> Rotating group AMIDE by     19.13000475100877     
 GROUPROTATION> Rotating group CH2CH31 by    -17.79981616442316     
 GROUPROTATION> Rotating group CH2CH32 by    -95.29496205242891     
Qu         66 E=      -85.7796490681 steps=  240 RMS= 0.98639E-04 Markov E=    -86.17430332     t=        9.5
 GROUPROTATION> Rotating group NH2 by     8.745618981641119     
 GROUPROTATION> Rotating group AMIDE by     142.2471818424308     
 GROUPROTATION> Rotating group CH2CH31 by     179.0551344852603     
 GROUPROTATION> Rotating group CH2CH32 by     91.62454221375671     
 GROUPROTATION> Rotating group O2CH2CH3 by    -157.2289109295003     
Qu         67 E=      -82.0650246220 steps=  260 RMS= 0.91986E-04 Markov E=    -85.77964907     t=        9.7
 GROUPROTATION> Rotating group COO by     104.6164795869863     
 GROUPROTATION> Rotating group NH2 by     130.3371078572915     
 GROUPROTATION> Rotating group CH2CH32 by    -50.73761572109029     
Qu         68 E=      -85.3388600042 steps=  251 RMS= 0.56658E-04 Markov E=    -85.77964907     t=        9.8
 GROUPROTATION> Rotating group COO by     7.671559052833681     
 GROUPROTATION> Rotating group NH2 by     172.4290594305439     
 GROUPROTATION> Rotating group 2CH2CH3 by     138.7334335704296     
 GROUPROTATION> Rotating group O2CH2CH3 by     143.4717772346840     
Qu         69 E=      -83.7103556430 steps=  411 RMS= 0.63028E-04 Markov E=    -85.77964907     t=       10.1
 GROUPROTATION> Rotating group COO by    -33.25146571540369     
 GROUPROTATION> Rotating group CH2CH31 by    -57.44451416943246     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.8315406360000     
Qu         70 E=      -81.9315806918 steps=  334 RMS= 0.50315E-04 Markov E=    -85.77964907     t=       10.3
 GROUPROTATION> Rotating group COO by     33.02149461630749     
 GROUPROTATION> Rotating group NH2 by     81.01457545630234     
 GROUPROTATION> Rotating group AMIDE by    -47.92576440489911     
 GROUPROTATION> Rotating group CH2CH32 by     112.4766363810482     
Qu         71 E=      -85.7333174111 steps=  247 RMS= 0.62700E-04 Markov E=    -85.77964907     t=       10.4
 GROUPROTATION> Rotating group COO by     144.1934054506353     
 GROUPROTATION> Rotating group NH2 by     127.8215539617769     
 GROUPROTATION> Rotating group CH2CH31 by     56.42438990084811     
 GROUPROTATION> Rotating group 2CH2CH3 by    -172.3061238736583     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.46725463842806     
Qu         72 E=      -80.6848032861 steps=  289 RMS= 0.70639E-04 Markov E=    -85.73331741     t=       10.6
 GROUPROTATION> Rotating group COO by    -131.3118184747814     
Qu         73 E=      -85.7323867492 steps=  215 RMS= 0.44132E-04 Markov E=    -85.73331741     t=       10.7
 GROUPROTATION> Rotating group AMIDE by    -152.2846708615030     
Qu         74 E=      -83.8296484412 steps=  207 RMS= 0.80657E-04 Markov E=    -85.73238675     t=       10.8
 GROUPROTATION> Rotating group COO by     156.0343021952357     
 GROUPROTATION> Rotating group CH2CH32 by    -41.50711229913492     
 GROUPROTATION> Rotating group 2CH2CH3 by     127.9662501318088     
Qu         75 E=      -86.4463604394 steps=  246 RMS= 0.38096E-04 Markov E=    -85.73238675     t=       10.9
 GROUPROTATION> Rotating group COO by    -140.6014581298640     
 GROUPROTATION> Rotating group CH2CH31 by    -32.96147555095204     
 GROUPROTATION> Rotating group 2CH2CH3 by    -9.915655082831908     
 GROUPROTATION> Rotating group O2CH2CH3 by    -75.04539020974494     
Qu         76 E=      -85.7323868450 steps=  262 RMS= 0.75593E-04 Markov E=    -86.44636044     t=       11.1
 GROUPROTATION> Rotating group NH2 by    -91.78974433511527     
 GROUPROTATION> Rotating group AMIDE by     45.24227596551535     
 GROUPROTATION> Rotating group CH2CH32 by     153.2472386152424     
Qu         77 E=      -86.2141531749 steps=  257 RMS= 0.57888E-04 Markov E=    -86.44636044     t=       11.2
 GROUPROTATION> Rotating group COO by     15.07493362828999     
 GROUPROTATION> Rotating group NH2 by     176.8377525369185     
 GROUPROTATION> Rotating group 2CH2CH3 by    -156.4703124863542     
Qu         78 E=      -83.0438271990 steps=  325 RMS= 0.80694E-04 Markov E=    -86.21415317     t=       11.4
 GROUPROTATION> Rotating group COO by    -94.44861789145548     
 GROUPROTATION> Rotating group AMIDE by    -132.0488933408342     
 GROUPROTATION> Rotating group CH2CH32 by     74.18488537188982     
Qu         79 E=      -84.5418280953 steps=  230 RMS= 0.35031E-04 Markov E=    -86.21415317     t=       11.6
 GROUPROTATION> Rotating group COO by     59.87246492693323     
 GROUPROTATION> Rotating group NH2 by     14.21930183060737     
 GROUPROTATION> Rotating group CH2CH31 by     111.2939200597971     
 GROUPROTATION> Rotating group CH2CH32 by     160.6474185626223     
Qu         80 E=      -81.1307594826 steps=  226 RMS= 0.74156E-04 Markov E=    -84.54182810     t=       11.7
 GROUPROTATION> Rotating group CH2CH31 by    -154.3069029368632     
 GROUPROTATION> Rotating group O2CH2CH3 by    -4.766430557163570     
Qu         81 E=      -82.0283620642 steps=  228 RMS= 0.57389E-04 Markov E=    -84.54182810     t=       11.8
 GROUPROTATION> Rotating group AMIDE by    -71.89535787996331     
 GROUPROTATION> Rotating group CH2CH31 by    -139.6790472449131     
Qu         82 E=      -82.0575222344 steps=  277 RMS= 0.50465E-04 Markov E=    -84.54182810     t=       12.0
 GROUPROTATION> Rotating group CH2CH32 by     96.69166293222777     
 GROUPROTATION> Rotating group O2CH2CH3 by     51.47802910390192     
Qu         83 E=      -84.9915053919 steps=  281 RMS= 0.65020E-04 Markov E=    -84.54182810     t=       12.1
 GROUPROTATION> Rotating group NH2 by    -149.6042347682034     
Qu         84 E=      -84.0009076792 steps=  214 RMS= 0.52595E-04 Markov E=    -84.99150539     t=       12.2
 GROUPROTATION> Rotating group COO by    -133.8938478016375     
 GROUPROTATION> Rotating group NH2 by    -70.76893338548733     
 GROUPROTATION> Rotating group 2CH2CH3 by    -139.0196738331455     
Qu         85 E=      -81.7950926696 steps=  261 RMS= 0.74915E-04 Markov E=    -84.99150539     t=       12.4
 GROUPROTATION> Rotating group COO by    -70.12953382935387     
 GROUPROTATION> Rotating group NH2 by    -61.17867437881094     
 GROUPROTATION> Rotating group 2CH2CH3 by    -51.59731104098721     
 GROUPROTATION> Rotating group O2CH2CH3 by     143.3320707140592     
Qu         86 E=      -82.6695298868 steps=  255 RMS= 0.87693E-04 Markov E=    -84.99150539     t=       12.5
 GROUPROTATION> Rotating group COO by    -176.0321502292405     
 GROUPROTATION> Rotating group NH2 by    -93.28321477791833     
Qu         87 E=      -81.7120207299 steps=  186 RMS= 0.76718E-04 Markov E=    -82.66952989     t=       12.6
 GROUPROTATION> Rotating group COO by    -13.71235284355843     
 GROUPROTATION> Rotating group AMIDE by     41.39079967442424     
 GROUPROTATION> Rotating group CH2CH31 by    -28.23546202873088     
 GROUPROTATION> Rotating group CH2CH32 by   -0.1649301199985764     
Qu         88 E=      -82.6695298730 steps=  228 RMS= 0.48123E-04 Markov E=    -82.66952989     t=       12.8
 GROUPROTATION> Rotating group COO by     78.41261780508084     
 GROUPROTATION> Rotating group NH2 by     85.34886972374157     
 GROUPROTATION> Rotating group AMIDE by     171.2848425091672     
 GROUPROTATION> Rotating group CH2CH31 by     12.71887518421033     
 GROUPROTATION> Rotating group CH2CH32 by    -127.1562991687347     
 GROUPROTATION> Rotating group 2CH2CH3 by    -72.27090312564211     
 GROUPROTATION> Rotating group O2CH2CH3 by    -82.93986548670368     
Qu         89 E=      -85.2701542512 steps=  287 RMS= 0.66284E-04 Markov E=    -82.66952987     t=       12.9
 GROUPROTATION> Rotating group AMIDE by    -36.93676815864274     
 GROUPROTATION> Rotating group CH2CH32 by     84.06475581583740     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.47437703857379     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.9412409224262     
Qu         90 E=      -82.8869735145 steps=  277 RMS= 0.67280E-04 Markov E=    -85.27015425     t=       13.1
 GROUPROTATION> Rotating group NH2 by    -171.4209562932970     
 GROUPROTATION> Rotating group AMIDE by     47.06959799020284     
Qu         91 E=      -85.9703009740 steps=  250 RMS= 0.30769E-04 Markov E=    -85.27015425     t=       13.2
 GROUPROTATION> Rotating group CH2CH32 by    -166.8184177611528     
Qu         92 E=      -86.2120649831 steps=  260 RMS= 0.66781E-04 Markov E=    -85.97030097     t=       13.4
 GROUPROTATION> Rotating group COO by     111.4525356452475     
 GROUPROTATION> Rotating group NH2 by    -97.15414407229908     
 GROUPROTATION> Rotating group AMIDE by     52.75203905753647     
 GROUPROTATION> Rotating group CH2CH32 by    -51.23282969116048     
 GROUPROTATION> Rotating group 2CH2CH3 by    -130.9580336759844     
 GROUPROTATION> Rotating group O2CH2CH3 by    -112.8113671253486     
Qu         93 E=      -84.0657021198 steps=  326 RMS= 0.72133E-04 Markov E=    -86.21206498     t=       13.6
 GROUPROTATION> Rotating group COO by    -162.2992348980618     
 GROUPROTATION> Rotating group NH2 by     91.56885113393693     
 GROUPROTATION> Rotating group O2CH2CH3 by     81.19395015391133     
Qu         94 E=      -86.5717074788 steps=  348 RMS= 0.71625E-04 Markov E=    -84.06570212     t=       13.8
 GROUPROTATION> Rotating group COO by    -176.9619186860640     
 GROUPROTATION> Rotating group NH2 by    -81.07237214444648     
 GROUPROTATION> Rotating group CH2CH31 by     72.12189960826051     
Qu         95 E=      -85.9926049644 steps=  236 RMS= 0.34084E-04 Markov E=    -86.57170748     t=       13.9
 GROUPROTATION> Rotating group COO by     171.0215042155798     
Qu         96 E=      -85.9919296723 steps=  196 RMS= 0.87374E-04 Markov E=    -85.99260496     t=       14.0
 GROUPROTATION> Rotating group NH2 by     178.2831756311802     
 GROUPROTATION> Rotating group AMIDE by    -116.5663018587338     
 GROUPROTATION> Rotating group CH2CH32 by     177.4822290293990     
 GROUPROTATION> Rotating group 2CH2CH3 by     10.02640312928145     
Qu         97 E=      -82.1643502126 steps=  325 RMS= 0.70375E-04 Markov E=    -85.99192967     t=       14.2
 GROUPROTATION> Rotating group COO by    -34.41566223414008     
 GROUPROTATION> Rotating group NH2 by     126.1229258132650     
 GROUPROTATION> Rotating group CH2CH31 by     106.9494536966452     
Qu         98 E=      -86.3981304434 steps=  234 RMS= 0.82740E-04 Markov E=    -85.99192967     t=       14.3
 GROUPROTATION> Rotating group NH2 by    -43.89006687291353     
 GROUPROTATION> Rotating group AMIDE by    -138.3983017585244     
Qu         99 E=      -84.5380499882 steps=  223 RMS= 0.61748E-04 Markov E=    -86.39813044     t=       14.4
 GROUPROTATION> Rotating group COO by     110.9186008528605     
 GROUPROTATION> Rotating group NH2 by    -171.1305092663015     
 GROUPROTATION> Rotating group AMIDE by     159.2759970976857     
 GROUPROTATION> Rotating group CH2CH31 by    -23.22915946471937     
 GROUPROTATION> Rotating group O2CH2CH3 by    -48.59623449970451     
Qu        100 E=      -83.5581868842 steps=  279 RMS= 0.78799E-04 Markov E=    -86.39813044     t=       14.6
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     47.82311139516992     
 GROUPROTATION> Rotating group CH2CH32 by    -102.8023837493649     
Qu        101 E=      -83.1509452318 steps=  216 RMS= 0.11323E-04 Markov E=    -83.55818688     t=       14.8
 GROUPROTATION> Rotating group NH2 by    -118.4447113982127     
 GROUPROTATION> Rotating group CH2CH31 by     173.3286014598561     
 GROUPROTATION> Rotating group CH2CH32 by     49.02902665466857     
Qu        102 E=      -83.8296483841 steps=  229 RMS= 0.81233E-04 Markov E=    -83.15094523     t=       14.9
 GROUPROTATION> Rotating group NH2 by     102.8970361559007     
 GROUPROTATION> Rotating group CH2CH31 by    -87.18332937350488     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.3379361666330     
Qu        103 E=      -83.1509452145 steps=  289 RMS= 0.85522E-04 Markov E=    -83.82964838     t=       15.0
 GROUPROTATION> Rotating group NH2 by     136.2206167424721     
 GROUPROTATION> Rotating group AMIDE by    -175.4072956535571     
 GROUPROTATION> Rotating group CH2CH31 by    -64.94646368449669     
 GROUPROTATION> Rotating group CH2CH32 by     170.3825551547618     
 GROUPROTATION> Rotating group O2CH2CH3 by    -177.4460732784048     
Qu        104 E=      -83.5938333656 steps=  271 RMS= 0.73106E-04 Markov E=    -83.82964838     t=       15.2
 GROUPROTATION> Rotating group CH2CH31 by     166.9512886271218     
Qu        105 E=      -82.8289922898 steps=  245 RMS= 0.78349E-04 Markov E=    -83.59383337     t=       15.3
 GROUPROTATION> Rotating group AMIDE by   -0.2093375825621546     
 GROUPROTATION> Rotating group CH2CH31 by     85.61847900211420     
Qu        106 E=      -82.8289923053 steps=  252 RMS= 0.39496E-04 Markov E=    -82.82899229     t=       15.5
 GROUPROTATION> Rotating group COO by    -164.5038547855199     
 GROUPROTATION> Rotating group NH2 by     44.07268631075366     
 GROUPROTATION> Rotating group CH2CH32 by    -69.24552508745727     
 GROUPROTATION> Rotating group O2CH2CH3 by     85.82614873023181     
Qu        107 E=      -83.7886755771 steps=  240 RMS= 0.86405E-04 Markov E=    -82.82899231     t=       15.6
 GROUPROTATION> Rotating group COO by    -72.14939465608609     
 GROUPROTATION> Rotating group AMIDE by    -74.99853226413137     
 GROUPROTATION> Rotating group CH2CH31 by    -83.44152200792948     
Qu        108 E=      -85.0182750467 steps=  288 RMS= 0.95699E-04 Markov E=    -83.78867558     t=       15.8
 GROUPROTATION> Rotating group COO by    -154.4303719646323     
 GROUPROTATION> Rotating group CH2CH32 by     143.9381679412341     
Qu        109 E=      -85.4036179521 steps=  215 RMS= 0.71396E-04 Markov E=    -85.01827505     t=       15.9
 GROUPROTATION> Rotating group COO by    -178.7223711559392     
 GROUPROTATION> Rotating group NH2 by    -7.179977019827511     
 GROUPROTATION> Rotating group O2CH2CH3 by    -12.76070404375783     
Qu        110 E=      -85.4030303092 steps=  222 RMS= 0.35761E-04 Markov E=    -85.40361795     t=       16.0
 GROUPROTATION> Rotating group COO by   -0.1298161046476665     
 GROUPROTATION> Rotating group NH2 by    -61.08084422873899     
 GROUPROTATION> Rotating group AMIDE by    -172.4846761564542     
 GROUPROTATION> Rotating group CH2CH31 by     163.4048337228483     
 GROUPROTATION> Rotating group CH2CH32 by    -23.86009901366346     
Qu        111 E=      -84.9396102624 steps=  267 RMS= 0.55496E-04 Markov E=    -85.40303031     t=       16.2
 GROUPROTATION> Rotating group NH2 by    -118.7149198980142     
 GROUPROTATION> Rotating group CH2CH31 by     22.86920535907576     
 GROUPROTATION> Rotating group CH2CH32 by    -131.4193315662746     
 GROUPROTATION> Rotating group 2CH2CH3 by     112.2423747106640     
Qu        112 E=      -81.1359454830 steps=  257 RMS= 0.80415E-04 Markov E=    -84.93961026     t=       16.3
 GROUPROTATION> Rotating group COO by     11.69635753766724     
 GROUPROTATION> Rotating group NH2 by    -44.73520107417895     
 GROUPROTATION> Rotating group AMIDE by    -107.8910656641275     
Qu        113 E=      -86.4654951517 steps=  255 RMS= 0.25640E-04 Markov E=    -84.93961026     t=       16.5
 GROUPROTATION> Rotating group NH2 by     91.81239889489491     
 GROUPROTATION> Rotating group AMIDE by     118.9004733199194     
Qu        114 E=      -84.1734863324 steps=  243 RMS= 0.19887E-04 Markov E=    -86.46549515     t=       16.6
 GROUPROTATION> Rotating group COO by    -123.7179775628734     
 GROUPROTATION> Rotating group NH2 by    -168.5944536216232     
 GROUPROTATION> Rotating group CH2CH31 by     151.3898469358629     
 GROUPROTATION> Rotating group 2CH2CH3 by     156.2665519804052     
Qu        115 E=      -83.7867750448 steps=  349 RMS= 0.99115E-04 Markov E=    -86.46549515     t=       16.8
 GROUPROTATION> Rotating group COO by    -4.717304811792893     
Qu        116 E=      -83.7867747896 steps=  181 RMS= 0.99617E-04 Markov E=    -83.78677504     t=       16.9
 GROUPROTATION> Rotating group COO by    -28.72672333673229     
 GROUPROTATION> Rotating group NH2 by     60.01015454169433     
 GROUPROTATION> Rotating group AMIDE by    -16.21144459327049     
 GROUPROTATION> Rotating group CH2CH32 by    -114.3099079706393     
Qu        117 E=      -81.9077205364 steps=  259 RMS= 0.99937E-04 Markov E=    -83.78677479     t=       17.0
 GROUPROTATION> Rotating group COO by     23.51834528349407     
 GROUPROTATION> Rotating group CH2CH32 by    -70.17984317146377     
 GROUPROTATION> Rotating group O2CH2CH3 by     108.2278488453789     
Qu        118 E=      -83.7867750449 steps=  379 RMS= 0.95325E-04 Markov E=    -83.78677479     t=       17.3
 GROUPROTATION> Rotating group COO by     116.3436257380770     
 GROUPROTATION> Rotating group NH2 by    -36.38932288828182     
 GROUPROTATION> Rotating group CH2CH31 by     44.56207589577735     
Qu        119 E=      -83.7890838594 steps=  228 RMS= 0.38159E-04 Markov E=    -83.78677504     t=       17.4
 GROUPROTATION> Rotating group COO by    -86.28267444473003     
 GROUPROTATION> Rotating group NH2 by    -131.0645232576376     
 GROUPROTATION> Rotating group 2CH2CH3 by    -179.6519999597050     
 GROUPROTATION> Rotating group O2CH2CH3 by     110.0734458777526     
Qu        120 E=      -84.5801012834 steps=  295 RMS= 0.48380E-04 Markov E=    -83.78908386     t=       17.6
 GROUPROTATION> Rotating group NH2 by    -178.6152891512335     
 GROUPROTATION> Rotating group 2CH2CH3 by    -175.5227048643105     
Qu        121 E=      -83.7890838682 steps=  300 RMS= 0.71580E-04 Markov E=    -84.58010128     t=       17.7
 GROUPROTATION> Rotating group COO by    -47.82640951095416     
 GROUPROTATION> Rotating group NH2 by    -62.27058766453586     
 GROUPROTATION> Rotating group AMIDE by     57.66185220825698     
 GROUPROTATION> Rotating group O2CH2CH3 by    -79.78814300243725     
Qu        122 E=      -81.5225228738 steps=  282 RMS= 0.63582E-04 Markov E=    -83.78908387     t=       17.9
 GROUPROTATION> Rotating group COO by    -124.3036455949972     
 GROUPROTATION> Rotating group NH2 by    -34.27254820031128     
 GROUPROTATION> Rotating group AMIDE by    -15.99843964524094     
Qu        123 E=      -83.7867750455 steps=  221 RMS= 0.94315E-04 Markov E=    -83.78908387     t=       18.0
 GROUPROTATION> Rotating group 2CH2CH3 by    -94.13980578339651     
Qu        124 E=      -84.1835648165 steps=  273 RMS= 0.79167E-04 Markov E=    -83.78677505     t=       18.2
 GROUPROTATION> Rotating group CH2CH32 by     160.0717528830029     
Qu        125 E=      -85.9024205801 steps=  203 RMS= 0.45523E-04 Markov E=    -84.18356482     t=       18.3
 GROUPROTATION> Rotating group NH2 by     26.89799292447955     
 GROUPROTATION> Rotating group AMIDE by    -51.00964795875085     
 GROUPROTATION> Rotating group O2CH2CH3 by     95.64976407843720     
Qu        126 E=      -85.4591331543 steps=  263 RMS= 0.66883E-04 Markov E=    -85.90242058     t=       18.4
 GROUPROTATION> Rotating group NH2 by    -123.0359803030501     
Qu        127 E=      -84.4125075190 steps=  210 RMS= 0.61425E-04 Markov E=    -85.45913315     t=       18.6
 GROUPROTATION> Rotating group NH2 by     106.3589469369276     
 GROUPROTATION> Rotating group CH2CH31 by    -106.6314892987135     
 GROUPROTATION> Rotating group O2CH2CH3 by    -142.3397136244640     
Qu        128 E=      -83.5094150540 steps=  339 RMS= 0.47880E-04 Markov E=    -85.45913315     t=       18.8
 GROUPROTATION> Rotating group COO by     160.1432130098610     
 GROUPROTATION> Rotating group 2CH2CH3 by     104.5108791196710     
Qu        129 E=      -81.9098241698 steps=  250 RMS= 0.90125E-04 Markov E=    -85.45913315     t=       18.9
 GROUPROTATION> Rotating group AMIDE by     125.6531547357595     
Qu        130 E=      -83.7123667692 steps=  322 RMS= 0.67907E-04 Markov E=    -85.45913315     t=       19.1
 GROUPROTATION> Rotating group COO by     33.66808130930020     
 GROUPROTATION> Rotating group CH2CH32 by    -32.94282806411866     
 GROUPROTATION> Rotating group 2CH2CH3 by    -81.49142697823230     
Qu        131 E=      -85.9024206170 steps=  239 RMS= 0.77066E-04 Markov E=    -85.45913315     t=       19.2
 GROUPROTATION> Rotating group COO by    -19.76186551199380     
Qu        132 E=      -85.9024201847 steps=  191 RMS= 0.95457E-04 Markov E=    -85.90242062     t=       19.3
 GROUPROTATION> Rotating group NH2 by    -28.54767182770192     
 GROUPROTATION> Rotating group AMIDE by    -42.17353671488080     
 GROUPROTATION> Rotating group CH2CH31 by    -6.678390615669954     
Qu        133 E=      -85.9024204106 steps=  238 RMS= 0.52803E-04 Markov E=    -85.90242018     t=       19.5
 GROUPROTATION> Rotating group CH2CH31 by     153.9186910577593     
Qu        134 E=      -87.1762778765 steps=  221 RMS= 0.82128E-04 Markov E=    -85.90242041     t=       19.6
 GROUPROTATION> Rotating group COO by    -107.0225927830297     
 GROUPROTATION> Rotating group NH2 by    -159.3984331593338     
 GROUPROTATION> Rotating group CH2CH31 by    -103.8803841275472     
 GROUPROTATION> Rotating group CH2CH32 by    -144.3734620613876     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.69194686514073     
Qu        135 E=      -83.2891263917 steps=  261 RMS= 0.91741E-04 Markov E=    -87.17627788     t=       19.7
 GROUPROTATION> Rotating group NH2 by    -122.7348409517749     
 GROUPROTATION> Rotating group CH2CH31 by     152.4231007601470     
 GROUPROTATION> Rotating group 2CH2CH3 by     144.3777724825513     
Qu        136 E=      -75.8248321645 steps=  249 RMS= 0.42212E-04 Markov E=    -87.17627788     t=       19.9
 GROUPROTATION> Rotating group NH2 by    -33.99731446663547     
 GROUPROTATION> Rotating group CH2CH32 by     151.0326361186846     
Qu        137 E=      -86.2120649742 steps=  219 RMS= 0.51749E-04 Markov E=    -87.17627788     t=       20.0
 GROUPROTATION> Rotating group AMIDE by    -115.9931610711570     
 GROUPROTATION> Rotating group CH2CH31 by     170.4620996435535     
Qu        138 E=      -81.1307595048 steps=  243 RMS= 0.69929E-04 Markov E=    -87.17627788     t=       20.1
 GROUPROTATION> Rotating group COO by    -113.8890264824047     
 GROUPROTATION> Rotating group NH2 by    -165.5758311696444     
 GROUPROTATION> Rotating group CH2CH32 by    -40.50511273379771     
Qu        139 E=      -86.1181907011 steps=  218 RMS= 0.80528E-04 Markov E=    -87.17627788     t=       20.3
 GROUPROTATION> Rotating group AMIDE by     104.2319338806575     
 GROUPROTATION> Rotating group CH2CH31 by    -70.10102654079982     
Qu        140 E=      -84.9781485868 steps=  262 RMS= 0.83756E-04 Markov E=    -86.11819070     t=       20.4
 GROUPROTATION> Rotating group COO by    -56.84348035642452     
 GROUPROTATION> Rotating group NH2 by    -161.9859207548016     
 GROUPROTATION> Rotating group AMIDE by    -13.23904472284735     
 GROUPROTATION> Rotating group 2CH2CH3 by    -107.9045868293450     
Qu        141 E=      -85.6338420035 steps=  237 RMS= 0.61928E-04 Markov E=    -84.97814859     t=       20.5
 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=      -83.2712590940 steps=  217 RMS= 0.92182E-04 Markov E=    -85.63384200     t=       20.7
 GROUPROTATION> Rotating group NH2 by    -44.40314881508762     
 GROUPROTATION> Rotating group CH2CH31 by     128.9365233641743     
 GROUPROTATION> Rotating group O2CH2CH3 by     12.00410860363611     
Qu        143 E=      -85.7252943103 steps=  225 RMS= 0.23946E-04 Markov E=    -85.63384200     t=       20.8
 GROUPROTATION> Rotating group CH2CH31 by     99.02974793773394     
 GROUPROTATION> Rotating group 2CH2CH3 by     140.8167095140313     
 GROUPROTATION> Rotating group O2CH2CH3 by     96.11790661704939     
Qu        144 E=      -75.1734664096 steps=  237 RMS= 0.68008E-04 Markov E=    -85.72529431     t=       20.9
 GROUPROTATION> Rotating group COO by    -69.74500998310793     
 GROUPROTATION> Rotating group NH2 by    -117.7137513379919     
 GROUPROTATION> Rotating group CH2CH32 by    -28.63311096959488     
Qu        145 E=      -86.1644563212 steps=  228 RMS= 0.57102E-04 Markov E=    -85.72529431     t=       21.0
 GROUPROTATION> Rotating group COO by     164.8886489663971     
 GROUPROTATION> Rotating group NH2 by    -151.2664070602396     
 GROUPROTATION> Rotating group AMIDE by    -18.07805085247324     
 GROUPROTATION> Rotating group CH2CH31 by     1.868898056888862     
 GROUPROTATION> Rotating group O2CH2CH3 by    -150.7329408305149     
Qu        146 E=      -84.4272989096 steps=  241 RMS= 0.42088E-04 Markov E=    -86.16445632     t=       21.2
 GROUPROTATION> Rotating group NH2 by    -140.8964289548896     
 GROUPROTATION> Rotating group AMIDE by     176.3075754647280     
Qu        147 E=      -83.0684719172 steps=  205 RMS= 0.70721E-04 Markov E=    -86.16445632     t=       21.3
 GROUPROTATION> Rotating group NH2 by    -46.15532087962029     
 GROUPROTATION> Rotating group AMIDE by    -34.30038129495634     
 GROUPROTATION> Rotating group CH2CH31 by     100.9618211614132     
 GROUPROTATION> Rotating group CH2CH32 by     175.2543759549602     
 GROUPROTATION> Rotating group O2CH2CH3 by    -92.80767956847733     
Qu        148 E=      -85.0309479805 steps=  297 RMS= 0.62530E-04 Markov E=    -86.16445632     t=       21.5
 GROUPROTATION> Rotating group COO by    -139.2083636467860     
 GROUPROTATION> Rotating group AMIDE by     14.04087234082795     
 GROUPROTATION> Rotating group CH2CH31 by     43.32443808711232     
 GROUPROTATION> Rotating group CH2CH32 by    -82.63195225121157     
 GROUPROTATION> Rotating group 2CH2CH3 by     147.9050455270287     
Qu        149 E=      -83.7079466068 steps=  320 RMS= 0.62257E-04 Markov E=    -86.16445632     t=       21.6
 GROUPROTATION> Rotating group COO by     92.65903956002494     
 GROUPROTATION> Rotating group NH2 by    -130.5573270474522     
 GROUPROTATION> Rotating group CH2CH31 by    -170.0595667520428     
Qu        150 E=      -85.2392058614 steps=  253 RMS= 0.90124E-04 Markov E=    -86.16445632     t=       21.8
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 COO by     83.11815393611801     
 GROUPROTATION> Rotating group NH2 by     109.0351944223870     
 GROUPROTATION> Rotating group AMIDE by     4.894068879482605     
 GROUPROTATION> Rotating group 2CH2CH3 by     19.45417620351996     
Qu        151 E=      -86.0557642313 steps=  248 RMS= 0.11116E-04 Markov E=    -85.23920586     t=       21.9
 GROUPROTATION> Rotating group AMIDE by    -51.25805329171791     
 GROUPROTATION> Rotating group CH2CH31 by    -55.76131812602384     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.70478942133365     
Qu        152 E=      -86.0412078600 steps=  238 RMS= 0.33855E-04 Markov E=    -86.05576423     t=       22.1
 GROUPROTATION> Rotating group CH2CH31 by    -149.5428104505976     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.5166240850604     
Qu        153 E=      -83.2492832227 steps=  259 RMS= 0.68335E-04 Markov E=    -86.04120786     t=       22.2
 GROUPROTATION> Rotating group NH2 by     39.21252023314293     
 GROUPROTATION> Rotating group AMIDE by    -103.4092571190373     
Qu        154 E=      -84.1394879644 steps=  235 RMS= 0.97425E-04 Markov E=    -86.04120786     t=       22.3
 GROUPROTATION> Rotating group COO by     86.89092085224750     
 GROUPROTATION> Rotating group NH2 by    -123.5351812676698     
 GROUPROTATION> Rotating group 2CH2CH3 by     160.3219432657908     
 GROUPROTATION> Rotating group O2CH2CH3 by    -74.34341381443527     
Qu        155 E=      -85.2410237163 steps=  379 RMS= 0.74089E-04 Markov E=    -86.04120786     t=       22.6
 GROUPROTATION> Rotating group COO by    -96.18318001166411     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.27124766301867     
Qu        156 E=      -85.2392058627 steps=  305 RMS= 0.82963E-04 Markov E=    -85.24102372     t=       22.7
 GROUPROTATION> Rotating group COO by     163.5834800870184     
 GROUPROTATION> Rotating group NH2 by    -32.64796865690034     
 GROUPROTATION> Rotating group O2CH2CH3 by    -10.55208069520930     
Qu        157 E=      -85.2410236046 steps=  213 RMS= 0.81224E-04 Markov E=    -85.23920586     t=       22.8
 GROUPROTATION> Rotating group COO by    -59.13383933626267     
 GROUPROTATION> Rotating group NH2 by     130.8356752816921     
 GROUPROTATION> Rotating group AMIDE by    -130.6030015807874     
Qu        158 E=      -84.1422761281 steps=  249 RMS= 0.23284E-04 Markov E=    -85.24102360     t=       23.0
 GROUPROTATION> Rotating group COO by    -142.9470026671806     
 GROUPROTATION> Rotating group NH2 by    -115.6491000935268     
 GROUPROTATION> Rotating group AMIDE by     124.4292914740145     
 GROUPROTATION> Rotating group CH2CH31 by     34.12956246435526     
Qu        159 E=      -85.0129265646 steps=  233 RMS= 0.25461E-04 Markov E=    -84.14227613     t=       23.1
 GROUPROTATION> Rotating group CH2CH31 by    -92.84256317671255     
 GROUPROTATION> Rotating group 2CH2CH3 by     121.8815026479908     
Qu        160 E=      -82.3026906053 steps=  271 RMS= 0.88856E-04 Markov E=    -85.01292656     t=       23.3
 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=      -80.5786722531 steps=  250 RMS= 0.30079E-04 Markov E=    -82.30269061     t=       23.4
 GROUPROTATION> Rotating group COO by    -136.8898814109843     
 GROUPROTATION> Rotating group NH2 by    -107.8469705828711     
 GROUPROTATION> Rotating group AMIDE by    -10.15189932960286     
Qu        162 E=      -82.7660604519 steps=  204 RMS= 0.86444E-04 Markov E=    -82.30269061     t=       23.5
 GROUPROTATION> Rotating group NH2 by    -84.47190018938335     
 GROUPROTATION> Rotating group AMIDE by    -79.08505229764624     
 GROUPROTATION> Rotating group CH2CH31 by     32.48399817313624     
Qu        163 E=      -83.2506750545 steps=  260 RMS= 0.87120E-04 Markov E=    -82.76606045     t=       23.7
 GROUPROTATION> Rotating group NH2 by     164.6054292673856     
Qu        164 E=      -82.7660609068 steps=  212 RMS= 0.59834E-04 Markov E=    -83.25067505     t=       23.8
 GROUPROTATION> Rotating group COO by    -31.11018920518013     
 GROUPROTATION> Rotating group NH2 by    -4.513930500962431     
 GROUPROTATION> Rotating group AMIDE by     52.98971280644513     
Qu        165 E=      -83.2506748842 steps=  227 RMS= 0.98090E-04 Markov E=    -83.25067505     t=       23.9
 GROUPROTATION> Rotating group COO by    -143.1933756095446     
 GROUPROTATION> Rotating group CH2CH32 by     59.04620625430189     
Qu        166 E=      -83.1207985276 steps=  254 RMS= 0.82064E-04 Markov E=    -83.25067488     t=       24.1
 GROUPROTATION> Rotating group AMIDE by     11.52047229955032     
Qu        167 E=      -83.1207984994 steps=  218 RMS= 0.62933E-04 Markov E=    -83.12079853     t=       24.2
 GROUPROTATION> Rotating group COO by     28.86627630493571     
 GROUPROTATION> Rotating group AMIDE by     128.0190119421815     
 GROUPROTATION> Rotating group CH2CH31 by    -103.7020489396686     
 GROUPROTATION> Rotating group CH2CH32 by    -42.06233998681584     
Qu        168 E=      -84.9801858000 steps=  263 RMS= 0.49869E-04 Markov E=    -83.12079850     t=       24.3
 GROUPROTATION> Rotating group COO by    -65.36967168192029     
 GROUPROTATION> Rotating group NH2 by     58.35993865443721     
Qu        169 E=      -84.9801857511 steps=  228 RMS= 0.44664E-04 Markov E=    -84.98018580     t=       24.5
 GROUPROTATION> Rotating group COO by    -163.4993606170714     
 GROUPROTATION> Rotating group NH2 by     150.2000392600868     
 GROUPROTATION> Rotating group AMIDE by    -76.01106349431096     
 GROUPROTATION> Rotating group CH2CH32 by     20.36296991439970     
 GROUPROTATION> Rotating group O2CH2CH3 by     25.78118794213976     
Qu        170 E=      -84.7737878361 steps=  268 RMS= 0.79297E-04 Markov E=    -84.98018575     t=       24.6
 GROUPROTATION> Rotating group COO by     105.8760463198022     
 GROUPROTATION> Rotating group CH2CH31 by    -17.52443320281675     
 GROUPROTATION> Rotating group O2CH2CH3 by    -78.94055104864097     
Qu        171 E=      -83.8296484464 steps=  258 RMS= 0.54947E-04 Markov E=    -84.77378784     t=       24.8
 GROUPROTATION> Rotating group AMIDE by    -14.89923412963896     
Qu        172 E=      -83.8296482853 steps=  204 RMS= 0.62167E-04 Markov E=    -83.82964845     t=       24.9
 GROUPROTATION> Rotating group CH2CH31 by     71.44963159106779     
Qu        173 E=      -81.9335138450 steps=  301 RMS= 0.46987E-04 Markov E=    -83.82964829     t=       25.0
 GROUPROTATION> Rotating group COO by     111.5217393340405     
 GROUPROTATION> Rotating group CH2CH32 by    -134.4302122650369     
 GROUPROTATION> Rotating group 2CH2CH3 by     67.16476700498760     
 GROUPROTATION> Rotating group O2CH2CH3 by     29.70008895489937     
Qu        174 E=      -83.0019654895 steps=  251 RMS= 0.48338E-04 Markov E=    -81.93351384     t=       25.2
 GROUPROTATION> Rotating group COO by     160.8235690723634     
 GROUPROTATION> Rotating group NH2 by    -163.6050036836747     
 GROUPROTATION> Rotating group AMIDE by    -16.90232308564663     
 GROUPROTATION> Rotating group CH2CH31 by    -106.1973521390637     
 GROUPROTATION> Rotating group CH2CH32 by    -29.41934519142253     
 GROUPROTATION> Rotating group 2CH2CH3 by     119.4486387400243     
Qu        175 E=      -81.8069938982 steps=  225 RMS= 0.74987E-04 Markov E=    -83.00196549     t=       25.3
 GROUPROTATION> Rotating group COO by     24.43837349062250     
 GROUPROTATION> Rotating group NH2 by     4.143526594693974     
 GROUPROTATION> Rotating group AMIDE by     104.5359546972659     
 GROUPROTATION> Rotating group 2CH2CH3 by    -133.3530335976397     
Qu        176 E=      -85.7226007203 steps=  279 RMS= 0.44687E-04 Markov E=    -83.00196549     t=       25.5
 GROUPROTATION> Rotating group COO by     3.995572963890725     
 GROUPROTATION> Rotating group NH2 by     154.4387773325511     
 GROUPROTATION> Rotating group AMIDE by    -17.06580860230688     
 GROUPROTATION> Rotating group CH2CH32 by     179.8817344087573     
Qu        177 E=      -83.0246944055 steps=  224 RMS= 0.72728E-04 Markov E=    -85.72260072     t=       25.6
 GROUPROTATION> Rotating group NH2 by     89.83667790163562     
 GROUPROTATION> Rotating group CH2CH32 by     14.65302055317843     
 GROUPROTATION> Rotating group 2CH2CH3 by     169.8717773718681     
Qu        178 E=      -84.3823266113 steps=  284 RMS= 0.93410E-04 Markov E=    -85.72260072     t=       25.7
 GROUPROTATION> Rotating group CH2CH32 by    -92.41295888642479     
 GROUPROTATION> Rotating group 2CH2CH3 by    -164.2578188398192     
Qu        179 E=      -86.0265690640 steps=  314 RMS= 0.60230E-04 Markov E=    -84.38232661     t=       25.9
 GROUPROTATION> Rotating group COO by    -78.07998341989679     
 GROUPROTATION> Rotating group NH2 by    -63.90895144943952     
 GROUPROTATION> Rotating group CH2CH31 by    -129.3797842779928     
 GROUPROTATION> Rotating group O2CH2CH3 by     145.1722603778655     
Qu        180 E=      -85.2971954724 steps=  293 RMS= 0.69558E-04 Markov E=    -86.02656906     t=       26.1
 GROUPROTATION> Rotating group COO by    -78.95526240912722     
 GROUPROTATION> Rotating group NH2 by    -149.5274479777721     
Qu        181 E=      -86.4654950118 steps=  235 RMS= 0.90889E-04 Markov E=    -86.02656906     t=       26.2
 GROUPROTATION> Rotating group NH2 by     80.22152693032278     
 GROUPROTATION> Rotating group AMIDE by     37.84464266083371     
 GROUPROTATION> Rotating group CH2CH31 by     134.3329090999785     
 GROUPROTATION> Rotating group CH2CH32 by    -84.22926732016089     
Qu        182 E=      -85.2463779590 steps=  239 RMS= 0.99685E-04 Markov E=    -86.46549501     t=       26.4
 GROUPROTATION> Rotating group COO by     54.93030324758107     
 GROUPROTATION> Rotating group NH2 by     66.28217358336737     
 GROUPROTATION> Rotating group AMIDE by     175.5158119465612     
 GROUPROTATION> Rotating group CH2CH31 by     45.33862839274533     
 GROUPROTATION> Rotating group CH2CH32 by    -127.5844381370400     
 GROUPROTATION> Rotating group 2CH2CH3 by     68.52695190333112     
Qu        183 E=      -82.3784838423 steps=  319 RMS= 0.82358E-04 Markov E=    -85.24637796     t=       26.5
 GROUPROTATION> Rotating group NH2 by    -129.2461106787291     
 GROUPROTATION> Rotating group CH2CH31 by     61.59748477932133     
 GROUPROTATION> Rotating group CH2CH32 by     166.7495264021538     
Qu        184 E=      -83.0847830832 steps=  236 RMS= 0.84391E-04 Markov E=    -82.37848384     t=       26.7
 GROUPROTATION> Rotating group NH2 by    -139.8803373964100     
Qu        185 E=      -83.8298498952 steps=  182 RMS= 0.76112E-04 Markov E=    -83.08478308     t=       26.8
 GROUPROTATION> Rotating group COO by    -91.71519085649271     
 GROUPROTATION> Rotating group CH2CH32 by     1.141333498714845     
Qu        186 E=      -83.8296484323 steps=  227 RMS= 0.34369E-04 Markov E=    -83.82984990     t=       26.9
 GROUPROTATION> Rotating group AMIDE by     135.5274249804064     
Qu        187 E=      -85.7323868213 steps=  233 RMS= 0.47613E-04 Markov E=    -83.82964843     t=       27.0
 GROUPROTATION> Rotating group AMIDE by    -92.83181785563930     
 GROUPROTATION> Rotating group CH2CH31 by    -57.89064396765451     
 GROUPROTATION> Rotating group CH2CH32 by     18.38699694091485     
 GROUPROTATION> Rotating group 2CH2CH3 by    -133.3296906049770     
Qu        188 E=      -81.0048612135 steps=  263 RMS= 0.41498E-04 Markov E=    -85.73238682     t=       27.2
 GROUPROTATION> Rotating group COO by     56.04430140941575     
 GROUPROTATION> Rotating group NH2 by     14.00031937567478     
 GROUPROTATION> Rotating group CH2CH32 by     51.36521480825404     
 GROUPROTATION> Rotating group O2CH2CH3 by     99.44217052222432     
Qu        189 E=      -86.4447154399 steps=  270 RMS= 0.44715E-04 Markov E=    -85.73238682     t=       27.3
 GROUPROTATION> Rotating group NH2 by     171.3184038108738     
 GROUPROTATION> Rotating group CH2CH32 by    -54.93810120728233     
 GROUPROTATION> Rotating group 2CH2CH3 by    -134.3785067203338     
Qu        190 E=      -85.3577714795 steps=  249 RMS= 0.74063E-04 Markov E=    -86.44471544     t=       27.5
 GROUPROTATION> Rotating group COO by    -149.1714639619615     
 GROUPROTATION> Rotating group NH2 by    -81.39622334132278     
 GROUPROTATION> Rotating group AMIDE by     155.9992414258104     
 GROUPROTATION> Rotating group CH2CH31 by     41.55370874531144     
 GROUPROTATION> Rotating group CH2CH32 by    -119.4917273028908     
Qu        191 E=      -84.5448547001 steps=  237 RMS= 0.48454E-04 Markov E=    -86.44471544     t=       27.6
 GROUPROTATION> Rotating group COO by     103.3236384756673     
 GROUPROTATION> Rotating group NH2 by     148.4229224163614     
 GROUPROTATION> Rotating group AMIDE by     72.44722393802743     
 GROUPROTATION> Rotating group CH2CH32 by     128.2873609768595     
 GROUPROTATION> Rotating group 2CH2CH3 by    -157.3626509989749     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.36124886952162     
Qu        192 E=      -83.8296484466 steps=  335 RMS= 0.54653E-04 Markov E=    -84.54485470     t=       27.8
 GROUPROTATION> Rotating group COO by     142.5679182885977     
 GROUPROTATION> Rotating group NH2 by     30.22758921752775     
 GROUPROTATION> Rotating group CH2CH31 by     83.89208633924763     
 GROUPROTATION> Rotating group 2CH2CH3 by     70.72012518909868     
Qu        193 E=      -80.9115865758 steps=  251 RMS= 0.96411E-04 Markov E=    -83.82964845     t=       27.9
 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=      -82.0160280404 steps=  311 RMS= 0.46153E-04 Markov E=    -83.82964845     t=       28.1
 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=      -79.0690344673 steps=  244 RMS= 0.83841E-04 Markov E=    -82.01602804     t=       28.3
 GROUPROTATION> Rotating group COO by     162.3025173507158     
 GROUPROTATION> Rotating group CH2CH31 by     69.75874168880469     
 GROUPROTATION> Rotating group CH2CH32 by    -33.84732479985740     
Qu        196 E=      -82.5979686504 steps=  225 RMS= 0.86038E-04 Markov E=    -82.01602804     t=       28.4
 GROUPROTATION> Rotating group COO by    -10.73808770614931     
 GROUPROTATION> Rotating group AMIDE by     70.80897703392057     
 GROUPROTATION> Rotating group 2CH2CH3 by    -86.88171999747631     
Qu        197 E=      -79.9301114928 steps=  233 RMS= 0.66141E-04 Markov E=    -82.59796865     t=       28.5
 GROUPROTATION> Rotating group COO by     58.11590914071854     
 GROUPROTATION> Rotating group NH2 by    -15.87160308778105     
 GROUPROTATION> Rotating group CH2CH32 by    -88.21164257415280     
Qu        198 E=      -82.0449882214 steps=  236 RMS= 0.74121E-04 Markov E=    -82.59796865     t=       28.7
 GROUPROTATION> Rotating group COO by    -35.25305306676811     
 GROUPROTATION> Rotating group NH2 by     153.3902168185186     
 GROUPROTATION> Rotating group CH2CH31 by    -1.809532794295343     
 GROUPROTATION> Rotating group CH2CH32 by    -83.68938400163631     
 GROUPROTATION> Rotating group 2CH2CH3 by     120.8738930978544     
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.98074182000581     
Qu        199 E=      -78.3762016698 steps=  354 RMS= 0.90005E-04 Markov E=    -82.59796865     t=       28.9
 GROUPROTATION> Rotating group CH2CH31 by     110.6667909739988     
 GROUPROTATION> Rotating group O2CH2CH3 by     84.13696799536821     
Qu        200 E=      -81.9357589221 steps=  319 RMS= 0.76246E-04 Markov E=    -82.59796865     t=       29.1
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     20.77754606229712     
 GROUPROTATION> Rotating group CH2CH31 by    -110.6170016101529     
 GROUPROTATION> Rotating group O2CH2CH3 by     7.755870641011170     
Qu        201 E=      -83.8298500823 steps=  234 RMS= 0.36293E-04 Markov E=    -81.93575892     t=       29.2
 GROUPROTATION> Rotating group NH2 by     111.9451386795400     
 GROUPROTATION> Rotating group CH2CH32 by     24.77901211433863     
Qu        202 E=      -83.0847827701 steps=  209 RMS= 0.90020E-04 Markov E=    -83.82985008     t=       29.3
 GROUPROTATION> Rotating group COO by     171.3114734856867     
Qu        203 E=      -83.0851004884 steps=  194 RMS= 0.54513E-04 Markov E=    -83.08478277     t=       29.4
 GROUPROTATION> Rotating group AMIDE by     71.18993716164016     
 GROUPROTATION> Rotating group 2CH2CH3 by    -22.53287848154842     
Qu        204 E=      -83.0851003215 steps=  246 RMS= 0.86705E-04 Markov E=    -83.08510049     t=       29.6
 GROUPROTATION> Rotating group NH2 by    -173.5953026761075     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.7792180725600     
Qu        205 E=      -82.6024734207 steps=  212 RMS= 0.68143E-04 Markov E=    -83.08510032     t=       29.7
 GROUPROTATION> Rotating group O2CH2CH3 by     97.27975821296246     
Qu        206 E=      -83.8296483555 steps=  213 RMS= 0.56970E-04 Markov E=    -82.60247342     t=       29.8
 GROUPROTATION> Rotating group AMIDE by     125.7114637132976     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.3653036196886     
Qu        207 E=      -80.6212609709 steps=  290 RMS= 0.86269E-04 Markov E=    -83.82964836     t=       30.0
 GROUPROTATION> Rotating group NH2 by     106.7749077111317     
 GROUPROTATION> Rotating group CH2CH32 by     109.6596744827049     
Qu        208 E=      -83.4503924767 steps=  206 RMS= 0.55460E-04 Markov E=    -83.82964836     t=       30.1
 GROUPROTATION> Rotating group COO by     101.4696918818720     
 GROUPROTATION> Rotating group NH2 by     133.6620314619630     
Qu        209 E=      -84.3903497149 steps=  211 RMS= 0.59942E-04 Markov E=    -83.45039248     t=       30.2
 GROUPROTATION> Rotating group COO by    -120.8207639849942     
 GROUPROTATION> Rotating group CH2CH32 by    -126.0037220642558     
Qu        210 E=      -84.0378538881 steps=  213 RMS= 0.22116E-04 Markov E=    -84.39034971     t=       30.3
 GROUPROTATION> Rotating group NH2 by     59.03249220104733     
 GROUPROTATION> Rotating group AMIDE by     126.6241418704523     
 GROUPROTATION> Rotating group CH2CH31 by    -101.5160614285428     
Qu        211 E=      -86.0675813481 steps=  269 RMS= 0.88835E-04 Markov E=    -84.03785389     t=       30.5
 GROUPROTATION> Rotating group NH2 by     161.5602686186368     
Qu        212 E=      -85.6415669555 steps=  209 RMS= 0.36348E-04 Markov E=    -86.06758135     t=       30.6
 GROUPROTATION> Rotating group COO by    -1.031638057255411     
 GROUPROTATION> Rotating group CH2CH31 by     72.38250035817437     
 GROUPROTATION> Rotating group 2CH2CH3 by    -152.9467118200475     
Qu        213 E=      -80.6212609698 steps=  249 RMS= 0.89958E-04 Markov E=    -85.64156696     t=       30.7
 GROUPROTATION> Rotating group COO by     9.732536067872939     
 GROUPROTATION> Rotating group NH2 by    -95.98777281649093     
 GROUPROTATION> Rotating group CH2CH31 by    -177.4239729369777     
 GROUPROTATION> Rotating group O2CH2CH3 by     73.65500631763645     
Qu        214 E=      -83.2565983839 steps=  306 RMS= 0.59040E-04 Markov E=    -85.64156696     t=       30.9
 GROUPROTATION> Rotating group CH2CH31 by    -44.71716597268502     
 GROUPROTATION> Rotating group CH2CH32 by    -29.22803581046638     
 GROUPROTATION> Rotating group O2CH2CH3 by    -84.45915362339980     
Qu        215 E=      -85.6415670154 steps=  310 RMS= 0.94981E-04 Markov E=    -85.64156696     t=       31.1
 GROUPROTATION> Rotating group COO by     138.0317830180533     
 GROUPROTATION> Rotating group NH2 by    -156.3209341158841     
 GROUPROTATION> Rotating group AMIDE by     122.4315457043130     
 GROUPROTATION> Rotating group CH2CH31 by    -24.24384042224760     
 GROUPROTATION> Rotating group 2CH2CH3 by    -147.0776028683659     
 GROUPROTATION> Rotating group O2CH2CH3 by    -82.86899632581405     
Qu        216 E=      -79.2445209957 steps=  366 RMS= 0.59182E-04 Markov E=    -85.64156702     t=       31.3
 GROUPROTATION> Rotating group NH2 by    -89.47082275579523     
 GROUPROTATION> Rotating group AMIDE by    -168.8277025758705     
 GROUPROTATION> Rotating group CH2CH31 by     117.1349149485438     
 GROUPROTATION> Rotating group CH2CH32 by    -74.68380711863318     
 GROUPROTATION> Rotating group 2CH2CH3 by     46.93989571419841     
Qu        217 E=      -83.6928844385 steps=  234 RMS= 0.31159E-04 Markov E=    -85.64156702     t=       31.4
 GROUPROTATION> Rotating group COO by    -60.43277033429801     
Qu        218 E=      -83.6928840356 steps=  211 RMS= 0.94572E-04 Markov E=    -83.69288444     t=       31.6
 GROUPROTATION> Rotating group NH2 by     122.7837549778666     
 GROUPROTATION> Rotating group AMIDE by    -9.478441517718288     
 GROUPROTATION> Rotating group CH2CH31 by     22.01595798214995     
 GROUPROTATION> Rotating group CH2CH32 by    -34.60334857469998     
 GROUPROTATION> Rotating group 2CH2CH3 by    -107.9945525480035     
Qu        219 E=      -82.1703333400 steps=  271 RMS= 0.39907E-04 Markov E=    -83.69288404     t=       31.7
 GROUPROTATION> Rotating group CH2CH31 by    -44.86130367717787     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.5426938014852     
Qu        220 E=      -78.3899348520 steps=  210 RMS= 0.90854E-04 Markov E=    -83.69288404     t=       31.8
 GROUPROTATION> Rotating group AMIDE by     50.24007928334753     
Qu        221 E=      -83.6928844299 steps=  234 RMS= 0.80351E-04 Markov E=    -83.69288404     t=       32.0
 GROUPROTATION> Rotating group NH2 by     141.8494097038160     
 GROUPROTATION> Rotating group CH2CH31 by    -102.7622437751106     
Qu        222 E=      -82.2236607213 steps=  246 RMS= 0.49687E-04 Markov E=    -83.69288443     t=       32.1
 GROUPROTATION> Rotating group COO by    -82.81274037392480     
 GROUPROTATION> Rotating group CH2CH31 by     173.6500319400087     
 GROUPROTATION> Rotating group CH2CH32 by     87.86928349804171     
 GROUPROTATION> Rotating group 2CH2CH3 by     27.77717441460823     
Qu        223 E=      -82.1619256481 steps=  309 RMS= 0.62159E-04 Markov E=    -83.69288443     t=       32.3
 GROUPROTATION> Rotating group COO by    -1.946608573959945     
Qu        224 E=      -83.6928842741 steps=  143 RMS= 0.89174E-04 Markov E=    -83.69288443     t=       32.3
 GROUPROTATION> Rotating group COO by    -169.6143111149042     
 GROUPROTATION> Rotating group NH2 by    -87.98670490878541     
 GROUPROTATION> Rotating group CH2CH31 by    -110.3911535256761     
Qu        225 E=      -81.1035569303 steps=  241 RMS= 0.77174E-04 Markov E=    -83.69288427     t=       32.5
 GROUPROTATION> Rotating group AMIDE by     78.21358209187227     
 GROUPROTATION> Rotating group CH2CH31 by    -23.97559414113556     
 GROUPROTATION> Rotating group O2CH2CH3 by    -147.8121704265078     
Qu        226 E=      -82.1003576207 steps=  269 RMS= 0.83462E-04 Markov E=    -83.69288427     t=       32.6
 GROUPROTATION> Rotating group CH2CH31 by     76.69142270898348     
 GROUPROTATION> Rotating group CH2CH32 by    -123.3602678446202     
 GROUPROTATION> Rotating group O2CH2CH3 by     53.52703896430577     
Qu        227 E=      -85.1662385649 steps=  308 RMS= 0.54903E-04 Markov E=    -82.10035762     t=       32.8
 GROUPROTATION> Rotating group COO by     150.9038616603719     
 GROUPROTATION> Rotating group AMIDE by    -151.2239334243218     
 GROUPROTATION> Rotating group CH2CH31 by    -56.20778750328398     
 GROUPROTATION> Rotating group O2CH2CH3 by     131.8278248111208     
Qu        228 E=      -85.2344507530 steps=  311 RMS= 0.64604E-04 Markov E=    -85.16623856     t=       33.0
 GROUPROTATION> Rotating group CH2CH32 by     164.8914220721379     
 GROUPROTATION> Rotating group 2CH2CH3 by    -44.12556319906601     
 GROUPROTATION> Rotating group O2CH2CH3 by     151.7296601733806     
Qu        229 E=      -84.4989578801 steps=  255 RMS= 0.88668E-04 Markov E=    -85.23445075     t=       33.1
 GROUPROTATION> Rotating group COO by    -154.4567295308054     
 GROUPROTATION> Rotating group CH2CH31 by     130.5862612798375     
Qu        230 E=      -85.5931693635 steps=  224 RMS= 0.27358E-04 Markov E=    -85.23445075     t=       33.3
 GROUPROTATION> Rotating group CH2CH31 by    -137.9828891913284     
 GROUPROTATION> Rotating group CH2CH32 by    -50.88043959367437     
Qu        231 E=      -85.2323753070 steps=  223 RMS= 0.69394E-04 Markov E=    -85.59316936     t=       33.4
 GROUPROTATION> Rotating group COO by    -104.2658081829597     
 GROUPROTATION> Rotating group NH2 by    -147.6472285752746     
 GROUPROTATION> Rotating group AMIDE by     17.55115892742453     
 GROUPROTATION> Rotating group CH2CH31 by    -175.9061895034042     
Qu        232 E=      -84.1815368207 steps=  228 RMS= 0.85884E-04 Markov E=    -85.59316936     t=       33.5
 GROUPROTATION> Rotating group COO by     114.7662710773064     
 GROUPROTATION> Rotating group NH2 by    -159.2034850739672     
 GROUPROTATION> Rotating group CH2CH31 by    -51.89375059171837     
Qu        233 E=      -84.5801012839 steps=  236 RMS= 0.62510E-05 Markov E=    -85.59316936     t=       33.6
 GROUPROTATION> Rotating group COO by     104.5384235146855     
 GROUPROTATION> Rotating group NH2 by     149.9806746933399     
 GROUPROTATION> Rotating group CH2CH32 by    -41.73175572721625     
Qu        234 E=      -85.5931693620 steps=  239 RMS= 0.64074E-04 Markov E=    -84.58010128     t=       33.8
 GROUPROTATION> Rotating group COO by     30.02984404871756     
 GROUPROTATION> Rotating group NH2 by    -26.95281245968856     
 GROUPROTATION> Rotating group AMIDE by     27.53720676741853     
 GROUPROTATION> Rotating group CH2CH31 by     2.012035949477466     
Qu        235 E=      -85.5931693264 steps=  222 RMS= 0.59996E-04 Markov E=    -85.59316936     t=       33.9
 GROUPROTATION> Rotating group COO by    -139.3126878707008     
 GROUPROTATION> Rotating group AMIDE by    -114.0504583805645     
 GROUPROTATION> Rotating group CH2CH31 by     103.6240079564383     
 GROUPROTATION> Rotating group 2CH2CH3 by     150.1705032483796     
Qu        236 E=      -81.9847357017 steps=  246 RMS= 0.48563E-04 Markov E=    -85.59316933     t=       34.0
 GROUPROTATION> Rotating group COO by     40.90411159407061     
Qu        237 E=      -81.9847356286 steps=  207 RMS= 0.94068E-04 Markov E=    -81.98473570     t=       34.1
 GROUPROTATION> Rotating group COO by     162.5246101624683     
 GROUPROTATION> Rotating group NH2 by     32.33791215918372     
 GROUPROTATION> Rotating group AMIDE by    -47.08833808934030     
 GROUPROTATION> Rotating group 2CH2CH3 by     83.45882499052901     
Qu        238 E=      -84.3940401260 steps=  351 RMS= 0.66689E-04 Markov E=    -81.98473563     t=       34.4
 GROUPROTATION> Rotating group COO by    -32.88974509521628     
 GROUPROTATION> Rotating group NH2 by    -30.85314303516840     
Qu        239 E=      -84.3940401121 steps=  203 RMS= 0.82085E-04 Markov E=    -84.39404013     t=       34.5
 GROUPROTATION> Rotating group COO by     62.25452604416923     
 GROUPROTATION> Rotating group CH2CH31 by     144.9924814352382     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.08028718596485     
Qu        240 E=      -85.1662385638 steps=  253 RMS= 0.85655E-04 Markov E=    -84.39404011     t=       34.6
 GROUPROTATION> Rotating group COO by     44.39858616733304     
 GROUPROTATION> Rotating group NH2 by    -75.21290616521271     
 GROUPROTATION> Rotating group AMIDE by    -47.15654763523342     
 GROUPROTATION> Rotating group CH2CH31 by     51.52515555094291     
 GROUPROTATION> Rotating group CH2CH32 by     155.6336242178724     
Qu        241 E=      -83.3880477410 steps=  241 RMS= 0.39180E-04 Markov E=    -85.16623856     t=       34.8
 GROUPROTATION> Rotating group COO by    -22.48252253168788     
 GROUPROTATION> Rotating group NH2 by    -89.63564489503179     
 GROUPROTATION> Rotating group O2CH2CH3 by     109.5189710907603     
Qu        242 E=      -82.9995216571 steps=  249 RMS= 0.71248E-04 Markov E=    -83.38804774     t=       34.9
 GROUPROTATION> Rotating group COO by     68.74455359457802     
 GROUPROTATION> Rotating group NH2 by    -20.37915356623734     
 GROUPROTATION> Rotating group CH2CH31 by     100.6829482731984     
 GROUPROTATION> Rotating group O2CH2CH3 by     85.64623089802244     
Qu        243 E=      -81.0403083531 steps=  285 RMS= 0.50716E-04 Markov E=    -83.38804774     t=       35.1
 GROUPROTATION> Rotating group COO by    -24.66976963302707     
Qu        244 E=      -83.3880472561 steps=  179 RMS= 0.84031E-04 Markov E=    -83.38804774     t=       35.2
 GROUPROTATION> Rotating group CH2CH32 by     131.5862192207071     
Qu        245 E=      -81.1592006826 steps=  209 RMS= 0.62019E-04 Markov E=    -83.38804726     t=       35.3
 GROUPROTATION> Rotating group AMIDE by    -41.10197085257581     
 GROUPROTATION> Rotating group CH2CH32 by    -117.4954946409014     
Qu        246 E=      -84.1740403179 steps=  227 RMS= 0.79034E-04 Markov E=    -83.38804726     t=       35.4
 GROUPROTATION> Rotating group COO by     100.9114192058779     
 GROUPROTATION> Rotating group NH2 by     112.5142202350247     
 GROUPROTATION> Rotating group CH2CH31 by    -117.8610616171272     
 GROUPROTATION> Rotating group CH2CH32 by     160.0350483669907     
 GROUPROTATION> Rotating group 2CH2CH3 by     92.46627543551088     
 GROUPROTATION> Rotating group O2CH2CH3 by     64.12593384820184     
Qu        247 E=      -84.5448545917 steps=  234 RMS= 0.69460E-04 Markov E=    -84.17404032     t=       35.5
 GROUPROTATION> Rotating group NH2 by     107.7614482910538     
 GROUPROTATION> Rotating group AMIDE by     131.4758637302222     
Qu        248 E=      -85.9226028817 steps=  226 RMS= 0.79904E-04 Markov E=    -84.54485459     t=       35.7
 GROUPROTATION> Rotating group COO by    -137.0715458807945     
 GROUPROTATION> Rotating group NH2 by    -147.8929627790635     
 GROUPROTATION> Rotating group 2CH2CH3 by    -1.640825975027127     
Qu        249 E=      -86.6672637704 steps=  207 RMS= 0.94168E-04 Markov E=    -85.92260288     t=       35.8
 GROUPROTATION> Rotating group COO by     103.1937466500623     
 GROUPROTATION> Rotating group CH2CH31 by     171.9859834753060     
 GROUPROTATION> Rotating group O2CH2CH3 by    -163.1261686987653     
Qu        250 E=      -82.7758648976 steps=  226 RMS= 0.85868E-04 Markov E=    -86.66726377     t=       35.9
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    -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=      -84.0378538712 steps=  240 RMS= 0.75827E-04 Markov E=    -86.66726377     t=       36.0
 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=      -81.4420924505 steps=  273 RMS= 0.84908E-04 Markov E=    -86.66726377     t=       36.2
 GROUPROTATION> Rotating group NH2 by     165.8362855696697     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.7360093928253     
Qu        253 E=      -83.9279010511 steps=  285 RMS= 0.91237E-04 Markov E=    -86.66726377     t=       36.3
 GROUPROTATION> Rotating group NH2 by    -67.41355068787237     
 GROUPROTATION> Rotating group AMIDE by     3.521415861672423     
 GROUPROTATION> Rotating group 2CH2CH3 by    -175.8596519162813     
Qu        254 E=      -82.7962603383 steps=  378 RMS= 0.48889E-04 Markov E=    -86.66726377     t=       36.6
 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=      -81.6541092594 steps=  229 RMS= 0.79820E-04 Markov E=    -86.66726377     t=       36.7
 GROUPROTATION> Rotating group COO by    -48.77082201418528     
 GROUPROTATION> Rotating group 2CH2CH3 by     93.66095908892204     
 GROUPROTATION> Rotating group O2CH2CH3 by     143.0003628918671     
Qu        256 E=      -80.7186678298 steps=  231 RMS= 0.65602E-04 Markov E=    -86.66726377     t=       36.8
 GROUPROTATION> Rotating group AMIDE by    -38.35793087727435     
 GROUPROTATION> Rotating group CH2CH31 by    -165.7793291893543     
Qu        257 E=      -84.1835648173 steps=  260 RMS= 0.44569E-04 Markov E=    -86.66726377     t=       37.0
 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=      -79.5859741692 steps=  210 RMS= 0.93691E-04 Markov E=    -86.66726377     t=       37.1
 GROUPROTATION> Rotating group COO by    -131.0284503992296     
 GROUPROTATION> Rotating group NH2 by    -178.5005191659462     
 GROUPROTATION> Rotating group CH2CH32 by    -117.7857525277599     
Qu        259 E=      -85.1674897475 steps=  219 RMS= 0.83910E-04 Markov E=    -86.66726377     t=       37.2
 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=      -83.9527481120 steps=  247 RMS= 0.95756E-04 Markov E=    -86.66726377     t=       37.3
 GROUPROTATION> Rotating group NH2 by     77.89628209210233     
 GROUPROTATION> Rotating group AMIDE by    -145.6743331098475     
 GROUPROTATION> Rotating group 2CH2CH3 by     135.0273772439454     
Qu        261 E=      -81.6015938307 steps=  226 RMS= 0.53665E-04 Markov E=    -86.66726377     t=       37.5
 GROUPROTATION> Rotating group COO by    -96.28175432914425     
 GROUPROTATION> Rotating group NH2 by     114.9809782737907     
 GROUPROTATION> Rotating group CH2CH31 by     17.99419231991021     
Qu        262 E=      -85.9226030164 steps=  241 RMS= 0.21927E-04 Markov E=    -86.66726377     t=       37.6
 GROUPROTATION> Rotating group COO by    -150.7587761443519     
 GROUPROTATION> Rotating group NH2 by     157.8081956341386     
 GROUPROTATION> Rotating group CH2CH31 by    -91.53910448490595     
 GROUPROTATION> Rotating group CH2CH32 by     158.0135015568939     
Qu        263 E=      -84.9743468463 steps=  229 RMS= 0.67887E-04 Markov E=    -85.92260302     t=       37.7
 GROUPROTATION> Rotating group COO by     78.24391389268899     
 GROUPROTATION> Rotating group CH2CH31 by    -62.64894807141469     
 GROUPROTATION> Rotating group CH2CH32 by    -114.5475506223188     
 GROUPROTATION> Rotating group O2CH2CH3 by     101.1186870985718     
Qu        264 E=      -84.3618864145 steps=  298 RMS= 0.49995E-04 Markov E=    -85.92260302     t=       37.9
 GROUPROTATION> Rotating group NH2 by     122.2163024743322     
 GROUPROTATION> Rotating group O2CH2CH3 by    -109.1717310654458     
Qu        265 E=      -84.9635097480 steps=  279 RMS= 0.51926E-04 Markov E=    -85.92260302     t=       38.1
 GROUPROTATION> Rotating group COO by    -161.9109436441992     
 GROUPROTATION> Rotating group NH2 by     59.50543584295819     
 GROUPROTATION> Rotating group O2CH2CH3 by    -9.903506720305264     
Qu        266 E=      -85.7796707685 steps=  240 RMS= 0.36101E-04 Markov E=    -84.96350975     t=       38.2
 GROUPROTATION> Rotating group NH2 by    -90.20221799635789     
 GROUPROTATION> Rotating group AMIDE by    -76.20906023666996     
Qu        267 E=      -84.9642285729 steps=  279 RMS= 0.67671E-04 Markov E=    -85.77967077     t=       38.4
 GROUPROTATION> Rotating group NH2 by     171.4290354209672     
 GROUPROTATION> Rotating group CH2CH32 by     124.3589563832823     
Qu        268 E=      -85.7323866775 steps=  215 RMS= 0.74313E-04 Markov E=    -85.77967077     t=       38.5
 GROUPROTATION> Rotating group COO by     94.70798958599450     
 GROUPROTATION> Rotating group CH2CH31 by     39.78456626822851     
 GROUPROTATION> Rotating group CH2CH32 by     46.40642723829804     
 GROUPROTATION> Rotating group O2CH2CH3 by    -91.72155808780668     
Qu        269 E=      -84.5667947199 steps=  247 RMS= 0.93463E-04 Markov E=    -85.73238668     t=       38.6
 GROUPROTATION> Rotating group COO by    -179.6009662821510     
 GROUPROTATION> Rotating group NH2 by     172.9706337946572     
 GROUPROTATION> Rotating group CH2CH31 by     100.7933354061671     
Qu        270 E=      -83.2763056863 steps=  298 RMS= 0.68287E-04 Markov E=    -85.73238668     t=       38.8
 GROUPROTATION> Rotating group CH2CH31 by     75.52910812353289     
 GROUPROTATION> Rotating group 2CH2CH3 by     50.04521740096951     
 GROUPROTATION> Rotating group O2CH2CH3 by    -67.05163646820664     
Qu        271 E=      -79.6211660451 steps=  223 RMS= 0.75543E-04 Markov E=    -85.73238668     t=       38.9
 GROUPROTATION> Rotating group COO by     82.74800349840717     
 GROUPROTATION> Rotating group CH2CH31 by     32.35194964580890     
 GROUPROTATION> Rotating group CH2CH32 by    -44.36112604408354     
 GROUPROTATION> Rotating group O2CH2CH3 by     129.7322206178475     
Qu        272 E=      -85.9196373722 steps=  328 RMS= 0.91095E-04 Markov E=    -85.73238668     t=       39.1
 GROUPROTATION> Rotating group COO by    -140.8350900588969     
 GROUPROTATION> Rotating group NH2 by     77.83663255127048     
 GROUPROTATION> Rotating group CH2CH32 by     161.5138969594207     
Qu        273 E=      -86.1181907364 steps=  214 RMS= 0.89304E-04 Markov E=    -85.91963737     t=       39.2
 GROUPROTATION> Rotating group COO by     45.13199880437318     
 GROUPROTATION> Rotating group AMIDE by    -142.0716073724479     
 GROUPROTATION> Rotating group CH2CH31 by    -3.117529059254043     
 GROUPROTATION> Rotating group 2CH2CH3 by     37.97110131889571     
 GROUPROTATION> Rotating group O2CH2CH3 by     159.7993741487963     
Qu        274 E=      -80.1301010080 steps=  213 RMS= 0.69140E-04 Markov E=    -86.11819074     t=       39.3
 GROUPROTATION> Rotating group NH2 by     71.00967014673887     
 GROUPROTATION> Rotating group AMIDE by     68.08393310956244     
Qu        275 E=      -87.1782016051 steps=  246 RMS= 0.44183E-04 Markov E=    -86.11819074     t=       39.5
 GROUPROTATION> Rotating group NH2 by    -137.9694692813069     
 GROUPROTATION> Rotating group CH2CH31 by     64.49627223822627     
 GROUPROTATION> Rotating group CH2CH32 by     63.56667461282245     
 GROUPROTATION> Rotating group O2CH2CH3 by    -3.917676630284663     
Qu        276 E=      -86.1181908044 steps=  248 RMS= 0.59270E-04 Markov E=    -87.17820161     t=       39.6
 GROUPROTATION> Rotating group COO by    -14.80774582046183     
 GROUPROTATION> Rotating group NH2 by     16.60904658811898     
Qu        277 E=      -87.1782015512 steps=  208 RMS= 0.33760E-04 Markov E=    -87.17820161     t=       39.7
 GROUPROTATION> Rotating group COO by    -43.89471585853664     
 GROUPROTATION> Rotating group NH2 by     176.2902857772600     
 GROUPROTATION> Rotating group AMIDE by    -49.35745545386231     
 GROUPROTATION> Rotating group 2CH2CH3 by     51.22530378484441     
 GROUPROTATION> Rotating group O2CH2CH3 by     10.73683314471513     
Qu        278 E=      -86.4463604391 steps=  291 RMS= 0.61021E-04 Markov E=    -87.17820155     t=       39.9
 GROUPROTATION> Rotating group AMIDE by    -96.73959907310822     
 GROUPROTATION> Rotating group CH2CH32 by     27.94513130754046     
Qu        279 E=      -84.7737878349 steps=  243 RMS= 0.85580E-04 Markov E=    -86.44636044     t=       40.0
 GROUPROTATION> Rotating group NH2 by    -61.62811645844855     
 GROUPROTATION> Rotating group O2CH2CH3 by    -72.73984246076606     
Qu        280 E=      -87.1782016062 steps=  317 RMS= 0.48791E-04 Markov E=    -86.44636044     t=       40.2
 GROUPROTATION> Rotating group COO by    -98.25100556370812     
 GROUPROTATION> Rotating group AMIDE by    -65.48891654745503     
 GROUPROTATION> Rotating group CH2CH31 by    0.4249674598250319     
 GROUPROTATION> Rotating group CH2CH32 by     147.1527335099864     
Qu        281 E=      -86.2120650471 steps=  251 RMS= 0.87918E-04 Markov E=    -87.17820161     t=       40.4
 GROUPROTATION> Rotating group CH2CH31 by    -33.77402453215959     
Qu        282 E=      -87.1782016038 steps=  221 RMS= 0.69545E-04 Markov E=    -87.17820161     t=       40.5
 GROUPROTATION> Rotating group NH2 by    -80.93792518842454     
 GROUPROTATION> Rotating group CH2CH31 by    -14.85407706615209     
 GROUPROTATION> Rotating group CH2CH32 by     13.55196150127960     
 GROUPROTATION> Rotating group 2CH2CH3 by     136.1003248426001     
Qu        283 E=      -80.6832004059 steps=  267 RMS= 0.85181E-04 Markov E=    -87.17820160     t=       40.6
Qu        284 E=      -87.1782016038 steps=    0 RMS= 0.69545E-04 Markov E=    -87.17820160     t=       40.6
 GROUPROTATION> Rotating group NH2 by    -54.08794910439665     
 GROUPROTATION> Rotating group 2CH2CH3 by     145.6164242944270     
Qu        285 E=      -81.4413374815 steps=  261 RMS= 0.71587E-04 Markov E=    -87.17820160     t=       40.8
 GROUPROTATION> Rotating group COO by     92.77275354893503     
 GROUPROTATION> Rotating group NH2 by    -144.8661036423152     
Qu        286 E=      -86.1170747442 steps=  225 RMS= 0.76878E-04 Markov E=    -87.17820160     t=       40.9
 GROUPROTATION> Rotating group NH2 by     32.75625252555103     
 GROUPROTATION> Rotating group AMIDE by     136.4974254731683     
 GROUPROTATION> Rotating group CH2CH32 by     31.26725359866011     
 GROUPROTATION> Rotating group 2CH2CH3 by     62.86029492339152     
Qu        287 E=      -84.0205880982 steps=  307 RMS= 0.80940E-04 Markov E=    -86.11707474     t=       41.1
 GROUPROTATION> Rotating group COO by    -137.5100270146080     
 GROUPROTATION> Rotating group AMIDE by     67.73903065505094     
Qu        288 E=      -86.1181907431 steps=  244 RMS= 0.73417E-04 Markov E=    -86.11707474     t=       41.2
 GROUPROTATION> Rotating group CH2CH31 by     134.1432521297017     
Qu        289 E=      -82.1093391685 steps=  241 RMS= 0.99956E-04 Markov E=    -86.11819074     t=       41.4
 GROUPROTATION> Rotating group COO by     97.59837465608733     
 GROUPROTATION> Rotating group CH2CH31 by    -41.55418547989561     
 GROUPROTATION> Rotating group CH2CH32 by    -152.2450236456600     
Qu        290 E=      -84.3804235681 steps=  250 RMS= 0.63443E-04 Markov E=    -82.10933917     t=       41.5
 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=      -86.3105661423 steps=  270 RMS= 0.61252E-04 Markov E=    -84.38042357     t=       41.6
 GROUPROTATION> Rotating group COO by     136.3844866084334     
 GROUPROTATION> Rotating group AMIDE by     135.0533777917129     
 GROUPROTATION> Rotating group CH2CH31 by     35.49164654386323     
Qu        292 E=      -84.4098318976 steps=  257 RMS= 0.27526E-04 Markov E=    -86.31056614     t=       41.8
 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=      -85.8103540185 steps=  284 RMS= 0.93536E-04 Markov E=    -86.31056614     t=       42.0
 GROUPROTATION> Rotating group COO by     154.0867980208301     
 GROUPROTATION> Rotating group NH2 by    -153.8626592935419     
 GROUPROTATION> Rotating group AMIDE by     11.01826277320439     
Qu        294 E=      -84.9953345920 steps=  214 RMS= 0.99650E-04 Markov E=    -85.81035402     t=       42.1
 GROUPROTATION> Rotating group CH2CH31 by    -109.1820497278991     
Qu        295 E=      -83.9812081995 steps=  245 RMS= 0.83631E-04 Markov E=    -85.81035402     t=       42.2
 GROUPROTATION> Rotating group COO by    -151.8419374488434     
 GROUPROTATION> Rotating group NH2 by    -22.78951620557546     
 GROUPROTATION> Rotating group AMIDE by    -67.05640131822712     
 GROUPROTATION> Rotating group CH2CH32 by     125.6435060589437     
Qu        296 E=      -86.2031108355 steps=  269 RMS= 0.86790E-04 Markov E=    -85.81035402     t=       42.4
 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=      -85.7479629575 steps=  241 RMS= 0.39010E-04 Markov E=    -86.20311084     t=       42.5
 GROUPROTATION> Rotating group COO by    -72.44269434828183     
 GROUPROTATION> Rotating group NH2 by     64.48928866076891     
Qu        298 E=      -85.7479628870 steps=  234 RMS= 0.32946E-04 Markov E=    -85.74796296     t=       42.6
 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=      -85.6715760861 steps=  272 RMS= 0.82719E-04 Markov E=    -85.74796289     t=       42.8
 GROUPROTATION> Rotating group COO by    -132.9549344881210     
 GROUPROTATION> Rotating group NH2 by     56.66405356749951     
 GROUPROTATION> Rotating group AMIDE by    -56.65658789078999     
 GROUPROTATION> Rotating group CH2CH31 by     100.5633610583086     
 GROUPROTATION> Rotating group O2CH2CH3 by    -153.1632149197479     
Qu        300 E=      -82.5028229682 steps=  241 RMS= 0.61031E-04 Markov E=    -85.67157609     t=       42.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -83.72190911623896     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.2720448145612     
Qu        301 E=      -84.0700396293 steps=  260 RMS= 0.58631E-04 Markov E=    -85.67157609     t=       43.1
 GROUPROTATION> Rotating group COO by     143.7140238396321     
 GROUPROTATION> Rotating group NH2 by    -131.0753525449165     
 GROUPROTATION> Rotating group CH2CH31 by    -85.75222618765427     
 GROUPROTATION> Rotating group O2CH2CH3 by    -12.16413358962398     
Qu        302 E=      -84.1167667461 steps=  250 RMS= 0.89572E-04 Markov E=    -85.67157609     t=       43.2
 GROUPROTATION> Rotating group NH2 by     147.9069476476862     
 GROUPROTATION> Rotating group CH2CH31 by     63.40542846167310     
Qu        303 E=      -85.6690690526 steps=  236 RMS= 0.75860E-04 Markov E=    -84.11676675     t=       43.4
 GROUPROTATION> Rotating group COO by     17.94973658150451     
 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=      -81.5114406344 steps=  314 RMS= 0.57742E-04 Markov E=    -85.66906905     t=       43.5
 GROUPROTATION> Rotating group COO by    -130.3853613986153     
 GROUPROTATION> Rotating group CH2CH31 by     114.3597510241430     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.48841919616175     
Qu        305 E=      -85.7643162107 steps=  227 RMS= 0.72677E-04 Markov E=    -85.66906905     t=       43.7
 GROUPROTATION> Rotating group COO by    -99.21478412946720     
 GROUPROTATION> Rotating group NH2 by     159.8131056757464     
 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=      -82.8251205884 steps=  369 RMS= 0.77338E-04 Markov E=    -85.76431621     t=       43.9
 GROUPROTATION> Rotating group COO by     117.5044147229106     
 GROUPROTATION> Rotating group CH2CH31 by    -7.624981717179296     
 GROUPROTATION> Rotating group CH2CH32 by     102.2710069632218     
Qu        307 E=      -86.1627938834 steps=  220 RMS= 0.94193E-05 Markov E=    -85.76431621     t=       44.0
 GROUPROTATION> Rotating group COO by     17.75682016699937     
 GROUPROTATION> Rotating group AMIDE by     73.34326149582606     
 GROUPROTATION> Rotating group O2CH2CH3 by     174.2535074250216     
Qu        308 E=      -80.6656081123 steps=  260 RMS= 0.37377E-04 Markov E=    -86.16279388     t=       44.2
 GROUPROTATION> Rotating group COO by    -165.0600248608655     
 GROUPROTATION> Rotating group CH2CH31 by     172.8305981565740     
 GROUPROTATION> Rotating group CH2CH32 by    -6.293777973500081     
Qu        309 E=      -86.4929834436 steps=  220 RMS= 0.98831E-04 Markov E=    -86.16279388     t=       44.3
 GROUPROTATION> Rotating group COO by    -66.14763701218473     
 GROUPROTATION> Rotating group CH2CH32 by    -105.5044706888828     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.3386746128356     
Qu        310 E=      -82.6178515262 steps=  268 RMS= 0.78380E-04 Markov E=    -86.49298344     t=       44.4
 GROUPROTATION> Rotating group COO by     87.11121568188292     
 GROUPROTATION> Rotating group NH2 by    -161.6734344976140     
 GROUPROTATION> Rotating group AMIDE by    -66.04392794025853     
 GROUPROTATION> Rotating group CH2CH32 by     89.75056332893386     
Qu        311 E=      -86.3105658478 steps=  238 RMS= 0.84361E-04 Markov E=    -86.49298344     t=       44.6
 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=      -85.9551633920 steps=  259 RMS= 0.72469E-04 Markov E=    -86.31056585     t=       44.7
 GROUPROTATION> Rotating group COO by    -72.44170336920246     
 GROUPROTATION> Rotating group NH2 by    -177.0653596678814     
Qu        313 E=      -86.7025995485 steps=  242 RMS= 0.46034E-04 Markov E=    -85.95516339     t=       44.9
 GROUPROTATION> Rotating group NH2 by     160.7135571833120     
 GROUPROTATION> Rotating group CH2CH31 by     176.7136631338488     
 GROUPROTATION> Rotating group O2CH2CH3 by    -19.30503985171947     
Qu        314 E=      -84.8929829774 steps=  240 RMS= 0.69221E-04 Markov E=    -86.70259955     t=       45.0
 GROUPROTATION> Rotating group AMIDE by     108.8066775579880     
 GROUPROTATION> Rotating group CH2CH31 by    -3.427271419465492     
 GROUPROTATION> Rotating group CH2CH32 by     133.1009754512678     
Qu        315 E=      -87.1782016061 steps=  263 RMS= 0.65439E-04 Markov E=    -86.70259955     t=       45.1
 GROUPROTATION> Rotating group COO by    -33.68909494549275     
 GROUPROTATION> Rotating group AMIDE by     42.80571475037625     
 GROUPROTATION> Rotating group CH2CH31 by     82.82011415779363     
 GROUPROTATION> Rotating group CH2CH32 by     74.47949533882756     
Qu        316 E=      -85.2344507643 steps=  237 RMS= 0.80491E-04 Markov E=    -87.17820161     t=       45.3
 GROUPROTATION> Rotating group COO by    -87.75315670368897     
 GROUPROTATION> Rotating group NH2 by    -3.586262032915917     
 GROUPROTATION> Rotating group CH2CH32 by    -152.5437293117424     
Qu        317 E=      -86.6705328175 steps=  231 RMS= 0.21023E-04 Markov E=    -87.17820161     t=       45.4
 GROUPROTATION> Rotating group AMIDE by    -29.48812161975281     
 GROUPROTATION> Rotating group CH2CH32 by     169.5147468246066     
Qu        318 E=      -84.9876714724 steps=  236 RMS= 0.57288E-04 Markov E=    -87.17820161     t=       45.5
 GROUPROTATION> Rotating group COO by    -103.2607023197662     
 GROUPROTATION> Rotating group CH2CH32 by    -36.98138842263005     
Qu        319 E=      -87.1762778741 steps=  228 RMS= 0.20084E-04 Markov E=    -87.17820161     t=       45.7
 GROUPROTATION> Rotating group COO by     87.67050709071111     
 GROUPROTATION> Rotating group NH2 by    -151.1701981880117     
 GROUPROTATION> Rotating group CH2CH32 by    -40.37102693719213     
Qu        320 E=      -86.1170748165 steps=  241 RMS= 0.88429E-04 Markov E=    -87.17627787     t=       45.8
 GROUPROTATION> Rotating group COO by    -56.16000276354081     
 GROUPROTATION> Rotating group AMIDE by     30.56905327963880     
 GROUPROTATION> Rotating group 2CH2CH3 by    -87.07897990575515     
Qu        321 E=      -85.3577714041 steps=  254 RMS= 0.95800E-04 Markov E=    -86.11707482     t=       45.9
 GROUPROTATION> Rotating group COO by     83.19181065568681     
 GROUPROTATION> Rotating group NH2 by     67.46143173375648     
 GROUPROTATION> Rotating group AMIDE by     57.67773727596867     
 GROUPROTATION> Rotating group CH2CH32 by    -62.20231502356232     
Qu        322 E=      -86.6672639531 steps=  258 RMS= 0.63692E-04 Markov E=    -86.11707482     t=       46.1
 GROUPROTATION> Rotating group 2CH2CH3 by     56.11210238464290     
Qu        323 E=      -85.9703009739 steps=  248 RMS= 0.37297E-04 Markov E=    -86.66726395     t=       46.2
 GROUPROTATION> Rotating group COO by     144.8729731136464     
 GROUPROTATION> Rotating group AMIDE by    -123.8047455282098     
 GROUPROTATION> Rotating group 2CH2CH3 by     108.3504812242711     
Qu        324 E=      -81.8057845290 steps=  217 RMS= 0.58962E-04 Markov E=    -86.66726395     t=       46.3
 GROUPROTATION> Rotating group 2CH2CH3 by     73.70121132017825     
Qu        325 E=      -85.9703009734 steps=  244 RMS= 0.49952E-04 Markov E=    -86.66726395     t=       46.5
 GROUPROTATION> Rotating group AMIDE by    -108.7676841335541     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.3282608166496     
 GROUPROTATION> Rotating group O2CH2CH3 by     166.8560721958545     
Qu        326 E=      -75.8837813730 steps=  248 RMS= 0.49468E-04 Markov E=    -86.66726395     t=       46.6
 GROUPROTATION> Rotating group COO by     179.0856549583110     
 GROUPROTATION> Rotating group NH2 by    0.9732244851958914     
 GROUPROTATION> Rotating group CH2CH31 by    -122.6853033563827     
Qu        327 E=      -84.1868886712 steps=  247 RMS= 0.99709E-04 Markov E=    -86.66726395     t=       46.7
 GROUPROTATION> Rotating group NH2 by    -28.38429141035354     
Qu        328 E=      -86.6672640821 steps=  208 RMS= 0.93980E-04 Markov E=    -86.66726395     t=       46.9
 GROUPROTATION> Rotating group COO by    -112.1946527225206     
 GROUPROTATION> Rotating group AMIDE by     175.9515246030238     
 GROUPROTATION> Rotating group CH2CH31 by     1.752363356710607     
 GROUPROTATION> Rotating group CH2CH32 by    -121.9004726803221     
Qu        329 E=      -84.4237750065 steps=  217 RMS= 0.38548E-04 Markov E=    -86.66726408     t=       47.0
 GROUPROTATION> Rotating group NH2 by     168.2584227901580     
 GROUPROTATION> Rotating group AMIDE by    -71.37100709277095     
 GROUPROTATION> Rotating group CH2CH31 by     48.89670502992487     
 GROUPROTATION> Rotating group O2CH2CH3 by    -119.4850543708637     
Qu        330 E=      -84.1898963143 steps=  251 RMS= 0.25184E-04 Markov E=    -84.42377501     t=       47.1
 GROUPROTATION> Rotating group COO by     141.1533823263813     
 GROUPROTATION> Rotating group NH2 by    -86.19231745196609     
 GROUPROTATION> Rotating group AMIDE by    -141.8676997758579     
 GROUPROTATION> Rotating group CH2CH31 by    -21.80708521248177     
 GROUPROTATION> Rotating group O2CH2CH3 by    -96.15316334044503     
Qu        331 E=      -84.6470007100 steps=  293 RMS= 0.55178E-04 Markov E=    -84.18989631     t=       47.3
 GROUPROTATION> Rotating group COO by    -179.0974459954234     
 GROUPROTATION> Rotating group CH2CH31 by    -155.4715907517333     
 GROUPROTATION> Rotating group O2CH2CH3 by     100.5491297893862     
Qu        332 E=      -83.9643233654 steps=  307 RMS= 0.45955E-04 Markov E=    -84.64700071     t=       47.5
 GROUPROTATION> Rotating group AMIDE by    -127.5999480693694     
 GROUPROTATION> Rotating group CH2CH32 by     151.1053762203776     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.0418075980123     
Qu        333 E=      -79.2445209956 steps=  293 RMS= 0.74093E-04 Markov E=    -83.96432337     t=       47.6
 GROUPROTATION> Rotating group COO by    -171.4305020011855     
 GROUPROTATION> Rotating group NH2 by     52.95929583182622     
 GROUPROTATION> Rotating group CH2CH31 by    -22.51551178531055     
Qu        334 E=      -83.9622965795 steps=  217 RMS= 0.47957E-04 Markov E=    -83.96432337     t=       47.8
 GROUPROTATION> Rotating group COO by    -30.96697467945338     
 GROUPROTATION> Rotating group NH2 by    -152.8340757387440     
 GROUPROTATION> Rotating group CH2CH32 by    -94.20233277932493     
 GROUPROTATION> Rotating group O2CH2CH3 by     79.88882105994973     
Qu        335 E=      -84.5783869977 steps=  249 RMS= 0.35799E-04 Markov E=    -83.96229658     t=       47.9
 GROUPROTATION> Rotating group COO by     159.8159217799847     
 GROUPROTATION> Rotating group NH2 by     23.99634518837993     
 GROUPROTATION> Rotating group CH2CH32 by    -66.78202521929079     
 GROUPROTATION> Rotating group O2CH2CH3 by    -31.53766464158750     
Qu        336 E=      -84.9755302132 steps=  249 RMS= 0.86016E-04 Markov E=    -84.57838700     t=       48.0
 GROUPROTATION> Rotating group NH2 by     177.6277343181052     
 GROUPROTATION> Rotating group AMIDE by     100.0696567177667     
Qu        337 E=      -83.7143092348 steps=  247 RMS= 0.49344E-04 Markov E=    -84.97553021     t=       48.2
 GROUPROTATION> Rotating group NH2 by    -160.8119779651544     
Qu        338 E=      -85.4424438595 steps=  194 RMS= 0.90315E-04 Markov E=    -84.97553021     t=       48.3
 GROUPROTATION> Rotating group COO by    -17.42648363599614     
 GROUPROTATION> Rotating group AMIDE by     134.8959269379963     
 GROUPROTATION> Rotating group 2CH2CH3 by     160.2478893117599     
Qu        339 E=      -83.9292933403 steps=  273 RMS= 0.66778E-04 Markov E=    -85.44244386     t=       48.4
 GROUPROTATION> Rotating group NH2 by     34.83022886967749     
 GROUPROTATION> Rotating group O2CH2CH3 by     36.08624352133997     
Qu        340 E=      -83.9292932952 steps=  207 RMS= 0.72031E-04 Markov E=    -83.92929334     t=       48.6
 GROUPROTATION> Rotating group COO by     32.54012536879373     
 GROUPROTATION> Rotating group NH2 by    -101.8436697892419     
 GROUPROTATION> Rotating group CH2CH31 by     38.90246148808936     
 GROUPROTATION> Rotating group CH2CH32 by    -128.2309990057310     
Qu        341 E=      -82.4302699868 steps=  215 RMS= 0.97262E-04 Markov E=    -83.92929330     t=       48.7
 GROUPROTATION> Rotating group NH2 by    -126.4558935662309     
Qu        342 E=      -84.1469509976 steps=  203 RMS= 0.64135E-04 Markov E=    -83.92929330     t=       48.8
 GROUPROTATION> Rotating group COO by     154.5156003045096     
 GROUPROTATION> Rotating group CH2CH31 by    -5.853156402577984     
 GROUPROTATION> Rotating group CH2CH32 by     179.0929785560555     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.3472051613877     
Qu        343 E=      -82.0283620648 steps=  252 RMS= 0.31638E-04 Markov E=    -84.14695100     t=       48.9
 GROUPROTATION> Rotating group COO by     173.1016485408898     
 GROUPROTATION> Rotating group NH2 by     33.36326688635100     
 GROUPROTATION> Rotating group CH2CH32 by     16.22748945138393     
Qu        344 E=      -84.1441652443 steps=  214 RMS= 0.31313E-04 Markov E=    -84.14695100     t=       49.0
 GROUPROTATION> Rotating group COO by    0.6754670937682494     
 GROUPROTATION> Rotating group NH2 by     101.4874116662474     
 GROUPROTATION> Rotating group AMIDE by     126.1317889712787     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.07595732298417     
Qu        345 E=      -85.4405992081 steps=  245 RMS= 0.86120E-04 Markov E=    -84.14416524     t=       49.2
 GROUPROTATION> Rotating group COO by    -65.63110560996940     
 GROUPROTATION> Rotating group CH2CH31 by     99.08261470757316     
 GROUPROTATION> Rotating group 2CH2CH3 by    -176.1960385274624     
Qu        346 E=      -84.3435598479 steps=  249 RMS= 0.52899E-04 Markov E=    -85.44059921     t=       49.3
 GROUPROTATION> Rotating group COO by     89.25662278764067     
 GROUPROTATION> Rotating group CH2CH31 by    -16.31150971783336     
Qu        347 E=      -85.4405991325 steps=  225 RMS= 0.80406E-04 Markov E=    -85.44059921     t=       49.5
 GROUPROTATION> Rotating group COO by     51.54604001528408     
 GROUPROTATION> Rotating group AMIDE by     6.168280339291261     
 GROUPROTATION> Rotating group CH2CH32 by     13.08677038315391     
Qu        348 E=      -85.4405989208 steps=  208 RMS= 0.86744E-04 Markov E=    -85.44059913     t=       49.6
 GROUPROTATION> Rotating group COO by    -159.1699038376713     
 GROUPROTATION> Rotating group NH2 by    -179.6478551956330     
Qu        349 E=      -85.9045298409 steps=  227 RMS= 0.69157E-04 Markov E=    -85.44059892     t=       49.7
 GROUPROTATION> Rotating group COO by     74.51169104389926     
 GROUPROTATION> Rotating group CH2CH32 by     151.2428314219906     
Qu        350 E=      -85.5956739735 steps=  235 RMS= 0.80128E-04 Markov E=    -85.90452984     t=       49.8
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     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=      -83.7011274221 steps=  296 RMS= 0.87219E-04 Markov E=    -85.59567397     t=       50.0
 GROUPROTATION> Rotating group COO by     153.2456159790701     
 GROUPROTATION> Rotating group AMIDE by     121.0497537588350     
 GROUPROTATION> Rotating group 2CH2CH3 by    -130.1522488598670     
Qu        352 E=      -82.2258772899 steps=  255 RMS= 0.93581E-04 Markov E=    -83.70112742     t=       50.1
 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=      -83.6022860076 steps=  222 RMS= 0.96539E-04 Markov E=    -83.70112742     t=       50.3
 GROUPROTATION> Rotating group COO by    -3.131966934936787     
 GROUPROTATION> Rotating group NH2 by    -169.0911564773193     
 GROUPROTATION> Rotating group CH2CH32 by    -33.76105085090452     
Qu        354 E=      -84.4991523887 steps=  222 RMS= 0.92841E-04 Markov E=    -83.60228601     t=       50.4
 GROUPROTATION> Rotating group COO by    -118.0918401852527     
 GROUPROTATION> Rotating group NH2 by    -81.94401303120945     
 GROUPROTATION> Rotating group AMIDE by    -6.759414792473883     
Qu        355 E=      -83.3997094519 steps=  205 RMS= 0.93221E-04 Markov E=    -84.49915239     t=       50.5
 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=      -83.3898883680 steps=  289 RMS= 0.82086E-04 Markov E=    -83.39970945     t=       50.7
 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=      -83.3898883748 steps=  274 RMS= 0.51224E-04 Markov E=    -83.38988837     t=       50.8
 GROUPROTATION> Rotating group O2CH2CH3 by    -43.12666116821909     
Qu        358 E=      -83.3898883738 steps=  258 RMS= 0.62330E-04 Markov E=    -83.38988837     t=       51.0
 GROUPROTATION> Rotating group COO by     30.28806574604551     
 GROUPROTATION> Rotating group NH2 by    -88.46522101875307     
 GROUPROTATION> Rotating group CH2CH32 by     108.5923984832136     
Qu        359 E=      -81.9357589213 steps=  248 RMS= 0.88139E-04 Markov E=    -83.38988837     t=       51.1
 GROUPROTATION> Rotating group AMIDE by     93.21603883909243     
 GROUPROTATION> Rotating group CH2CH31 by    -75.85502018973834     
 GROUPROTATION> Rotating group CH2CH32 by    -43.99883676969497     
 GROUPROTATION> Rotating group 2CH2CH3 by     99.59982904179039     
Qu        360 E=      -85.6150271040 steps=  271 RMS= 0.31610E-04 Markov E=    -83.38988837     t=       51.3
 GROUPROTATION> Rotating group COO by     119.6904230830461     
Qu        361 E=      -85.6125644902 steps=  217 RMS= 0.66373E-04 Markov E=    -85.61502710     t=       51.4
 GROUPROTATION> Rotating group COO by    -141.7672598655182     
 GROUPROTATION> Rotating group NH2 by    -99.51711311105292     
 GROUPROTATION> Rotating group AMIDE by    -26.05438478593346     
 GROUPROTATION> Rotating group CH2CH32 by     22.97104657878672     
Qu        362 E=      -85.9226029505 steps=  228 RMS= 0.73476E-04 Markov E=    -85.61256449     t=       51.5
 GROUPROTATION> Rotating group COO by    -69.90594876920473     
 GROUPROTATION> Rotating group NH2 by     161.1069453297191     
 GROUPROTATION> Rotating group CH2CH31 by    -142.9462143726895     
Qu        363 E=      -83.2891263867 steps=  246 RMS= 0.36565E-04 Markov E=    -85.92260295     t=       51.6
 GROUPROTATION> Rotating group COO by     37.58974092399185     
 GROUPROTATION> Rotating group NH2 by     123.3420691003142     
 GROUPROTATION> Rotating group CH2CH31 by     124.9527220780716     
 GROUPROTATION> Rotating group O2CH2CH3 by    -109.1030947607295     
Qu        364 E=      -85.2358919869 steps=  277 RMS= 0.88169E-04 Markov E=    -85.92260295     t=       51.8
 GROUPROTATION> Rotating group COO by     144.0897936301602     
 GROUPROTATION> Rotating group CH2CH31 by    -70.22444012266513     
 GROUPROTATION> Rotating group 2CH2CH3 by     127.0408233009766     
Qu        365 E=      -80.9693614803 steps=  207 RMS= 0.83753E-04 Markov E=    -85.92260295     t=       51.9
 GROUPROTATION> Rotating group COO by     62.11540974910054     
 GROUPROTATION> Rotating group NH2 by    -163.5821040391791     
Qu        366 E=      -86.6705325788 steps=  206 RMS= 0.97688E-04 Markov E=    -85.92260295     t=       52.0
 GROUPROTATION> Rotating group O2CH2CH3 by    -80.42667905754477     
Qu        367 E=      -85.7796490702 steps=  288 RMS= 0.76844E-04 Markov E=    -86.67053258     t=       52.2
 GROUPROTATION> Rotating group COO by    -48.42119474326098     
 GROUPROTATION> Rotating group NH2 by     167.2117277162588     
 GROUPROTATION> Rotating group O2CH2CH3 by     158.3490566200815     
Qu        368 E=      -85.2733244546 steps=  257 RMS= 0.59635E-04 Markov E=    -85.77964907     t=       52.3
 GROUPROTATION> Rotating group NH2 by    -12.36847893619451     
 GROUPROTATION> Rotating group AMIDE by    -132.4305591966063     
 GROUPROTATION> Rotating group CH2CH31 by    -46.28538281348833     
Qu        369 E=      -84.3328835329 steps=  324 RMS= 0.78593E-04 Markov E=    -85.27332445     t=       52.5
 GROUPROTATION> Rotating group COO by    -59.38970489491086     
 GROUPROTATION> Rotating group CH2CH32 by    -177.8959556328649     
 GROUPROTATION> Rotating group 2CH2CH3 by     102.2272243202474     
Qu        370 E=      -79.1479717421 steps=  260 RMS= 0.50657E-04 Markov E=    -84.33288353     t=       52.7
 GROUPROTATION> Rotating group AMIDE by    -63.21146076284296     
Qu        371 E=      -84.3328834709 steps=  254 RMS= 0.63076E-04 Markov E=    -84.33288353     t=       52.8
 GROUPROTATION> Rotating group COO by    -174.9618136744658     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.3986811473721     
Qu        372 E=      -82.0505393404 steps=  220 RMS= 0.24465E-04 Markov E=    -84.33288347     t=       52.9
 GROUPROTATION> Rotating group NH2 by     77.08189814288188     
 GROUPROTATION> Rotating group CH2CH31 by    -2.159815157866483     
Qu        373 E=      -83.5523072025 steps=  202 RMS= 0.72236E-04 Markov E=    -84.33288347     t=       53.1
 GROUPROTATION> Rotating group NH2 by    -103.4894390176260     
 GROUPROTATION> Rotating group CH2CH31 by    -155.3407840897650     
 GROUPROTATION> Rotating group CH2CH32 by     111.6700132328101     
Qu        374 E=      -83.4701727813 steps=  218 RMS= 0.73174E-04 Markov E=    -83.55230720     t=       53.2
 GROUPROTATION> Rotating group NH2 by    -36.83357506686382     
 GROUPROTATION> Rotating group CH2CH31 by     87.29035911148713     
 GROUPROTATION> Rotating group CH2CH32 by    -98.89999928522603     
 GROUPROTATION> Rotating group 2CH2CH3 by     142.8618203585925     
Qu        375 E=      -81.6001095910 steps=  220 RMS= 0.62329E-04 Markov E=    -83.47017278     t=       53.3
 GROUPROTATION> Rotating group COO by     164.9936840513609     
 GROUPROTATION> Rotating group AMIDE by     72.00978545268278     
 GROUPROTATION> Rotating group CH2CH31 by     43.07653428550211     
 GROUPROTATION> Rotating group CH2CH32 by     156.2575614062055     
 GROUPROTATION> Rotating group 2CH2CH3 by     40.66710663459195     
 GROUPROTATION> Rotating group O2CH2CH3 by     129.7588918426104     
Qu        376 E=      -82.4022541447 steps=  335 RMS= 0.72426E-04 Markov E=    -83.47017278     t=       53.5
 GROUPROTATION> Rotating group CH2CH32 by    -148.0622503842800     
Qu        377 E=      -84.0457826154 steps=  216 RMS= 0.76207E-04 Markov E=    -82.40225414     t=       53.6
 GROUPROTATION> Rotating group COO by    -27.57067535558781     
 GROUPROTATION> Rotating group CH2CH31 by    -141.3830868745487     
 GROUPROTATION> Rotating group O2CH2CH3 by    -74.56962633903163     
Qu        378 E=      -82.2524777758 steps=  239 RMS= 0.47652E-04 Markov E=    -84.04578262     t=       53.8
 GROUPROTATION> Rotating group NH2 by     90.74798523615772     
 GROUPROTATION> Rotating group 2CH2CH3 by     9.674206517202126     
Qu        379 E=      -83.8410718633 steps=  207 RMS= 0.28245E-04 Markov E=    -84.04578262     t=       53.9
 GROUPROTATION> Rotating group COO by     87.25723091277193     
 GROUPROTATION> Rotating group NH2 by    -11.49484473599223     
Qu        380 E=      -83.8410718782 steps=  236 RMS= 0.65276E-04 Markov E=    -83.84107186     t=       54.0
 GROUPROTATION> Rotating group NH2 by    -133.4625139009796     
 GROUPROTATION> Rotating group CH2CH31 by     50.46299549858194     
Qu        381 E=      -84.0457827390 steps=  236 RMS= 0.65915E-04 Markov E=    -83.84107188     t=       54.1
 GROUPROTATION> Rotating group NH2 by    -1.259613073481836     
 GROUPROTATION> Rotating group O2CH2CH3 by     35.99946463490034     
Qu        382 E=      -84.0457827374 steps=  223 RMS= 0.69674E-04 Markov E=    -84.04578274     t=       54.3
 GROUPROTATION> Rotating group COO by    -166.2503113513707     
 GROUPROTATION> Rotating group CH2CH31 by     162.6647190985317     
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.19645374981441     
 GROUPROTATION> Rotating group O2CH2CH3 by    -52.99921554349713     
Qu        383 E=      -82.7716062268 steps=  324 RMS= 0.82369E-04 Markov E=    -84.04578274     t=       54.4
 GROUPROTATION> Rotating group COO by     8.513464503037769     
 GROUPROTATION> Rotating group NH2 by    -68.33103710540054     
 GROUPROTATION> Rotating group AMIDE by    -92.82451751285224     
Qu        384 E=      -82.0651897932 steps=  235 RMS= 0.43040E-04 Markov E=    -84.04578274     t=       54.6
 GROUPROTATION> Rotating group COO by    -79.12917480418204     
 GROUPROTATION> Rotating group NH2 by     74.16016462792432     
 GROUPROTATION> Rotating group O2CH2CH3 by     146.5025556425475     
Qu        385 E=      -85.0160639352 steps=  252 RMS= 0.75335E-04 Markov E=    -84.04578274     t=       54.7
Qu        386 E=      -85.0160639352 steps=    0 RMS= 0.75335E-04 Markov E=    -85.01606394     t=       54.7
 GROUPROTATION> Rotating group COO by    -47.76014005697679     
 GROUPROTATION> Rotating group NH2 by    -116.6679723866157     
 GROUPROTATION> Rotating group CH2CH31 by     109.7959505231702     
 GROUPROTATION> Rotating group CH2CH32 by     27.53944490715428     
Qu        387 E=      -85.7323868464 steps=  238 RMS= 0.40813E-04 Markov E=    -85.01606394     t=       54.8
 GROUPROTATION> Rotating group CH2CH31 by    -105.9817384126177     
 GROUPROTATION> Rotating group 2CH2CH3 by     126.3970551722511     
Qu        388 E=      -81.4814106652 steps=  318 RMS= 0.73248E-04 Markov E=    -85.73238685     t=       55.0
 GROUPROTATION> Rotating group COO by     4.867891697044273     
 GROUPROTATION> Rotating group CH2CH32 by    -124.7301833940397     
 GROUPROTATION> Rotating group 2CH2CH3 by     171.8283933176006     
 GROUPROTATION> Rotating group O2CH2CH3 by    -159.3746142710412     
Qu        389 E=      -79.7458618470 steps=  217 RMS= 0.87245E-04 Markov E=    -85.73238685     t=       55.2
 GROUPROTATION> Rotating group COO by     95.24377267488413     
 GROUPROTATION> Rotating group AMIDE by    -111.8722201451962     
 GROUPROTATION> Rotating group CH2CH32 by     34.32254922853912     
 GROUPROTATION> Rotating group O2CH2CH3 by     101.7993931325051     
Qu        390 E=      -84.7737878374 steps=  282 RMS= 0.53514E-04 Markov E=    -85.73238685     t=       55.3
 GROUPROTATION> Rotating group COO by     36.40694068252093     
 GROUPROTATION> Rotating group NH2 by     161.9054763063084     
 GROUPROTATION> Rotating group CH2CH31 by    -38.36452123902276     
Qu        391 E=      -84.0018077836 steps=  221 RMS= 0.40034E-04 Markov E=    -84.77378784     t=       55.4
 GROUPROTATION> Rotating group COO by    -136.9348705880734     
 GROUPROTATION> Rotating group NH2 by     135.1631477686695     
 GROUPROTATION> Rotating group CH2CH31 by     159.4447832747294     
 GROUPROTATION> Rotating group 2CH2CH3 by     176.9956464554194     
 GROUPROTATION> Rotating group O2CH2CH3 by     30.36960243516419     
Qu        392 E=      -82.1619256488 steps=  299 RMS= 0.49772E-04 Markov E=    -84.00180778     t=       55.6
 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=      -85.6440769982 steps=  219 RMS= 0.54412E-04 Markov E=    -82.16192565     t=       55.7
 GROUPROTATION> Rotating group CH2CH32 by     114.8521525167751     
 GROUPROTATION> Rotating group 2CH2CH3 by     130.0726835364733     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.82326004066368     
Qu        394 E=      -84.9712430564 steps=  269 RMS= 0.54622E-04 Markov E=    -85.64407700     t=       55.9
 GROUPROTATION> Rotating group COO by     40.09178721560540     
 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=      -83.1875766078 steps=  257 RMS= 0.66476E-04 Markov E=    -84.97124306     t=       56.0
 GROUPROTATION> Rotating group COO by     48.49363594830716     
 GROUPROTATION> Rotating group CH2CH32 by    -48.74194638777188     
Qu        396 E=      -83.1875766084 steps=  231 RMS= 0.47300E-04 Markov E=    -83.18757661     t=       56.1
 GROUPROTATION> Rotating group COO by     69.96935249434839     
 GROUPROTATION> Rotating group CH2CH32 by     52.50488085043995     
 GROUPROTATION> Rotating group O2CH2CH3 by     116.9130895763183     
Qu        397 E=      -80.5127148433 steps=  226 RMS= 0.37483E-04 Markov E=    -83.18757661     t=       56.3
 GROUPROTATION> Rotating group NH2 by     87.91839527376216     
Qu        398 E=      -82.4399645423 steps=  187 RMS= 0.90639E-04 Markov E=    -83.18757661     t=       56.4
 GROUPROTATION> Rotating group AMIDE by     137.2518301040630     
 GROUPROTATION> Rotating group CH2CH32 by    -28.98312025779639     
Qu        399 E=      -84.9712430569 steps=  226 RMS= 0.39799E-04 Markov E=    -83.18757661     t=       56.5
 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=      -81.8416039351 steps=  207 RMS= 0.89142E-04 Markov E=    -84.97124306     t=       56.6
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     94.38980037661716     
 GROUPROTATION> Rotating group AMIDE by    -151.8548930763833     
 GROUPROTATION> Rotating group CH2CH32 by     86.05489923084372     
Qu        401 E=      -81.0428223361 steps=  233 RMS= 0.92590E-04 Markov E=    -84.97124306     t=       56.8
 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=      -85.1662818658 steps=  247 RMS= 0.91166E-04 Markov E=    -84.97124306     t=       56.9
 GROUPROTATION> Rotating group COO by    -158.0334711838940     
 GROUPROTATION> Rotating group CH2CH31 by     12.16082764202296     
 GROUPROTATION> Rotating group CH2CH32 by    -142.0485554889102     
 GROUPROTATION> Rotating group 2CH2CH3 by     105.0215730251199     
Qu        403 E=      -80.2305866564 steps=  238 RMS= 0.77730E-04 Markov E=    -85.16628187     t=       57.0
 GROUPROTATION> Rotating group COO by     148.0599757053484     
 GROUPROTATION> Rotating group NH2 by     123.6667765442018     
 GROUPROTATION> Rotating group AMIDE by    -22.17659652722621     
 GROUPROTATION> Rotating group 2CH2CH3 by    -138.6791355073406     
Qu        404 E=      -85.0161054484 steps=  293 RMS= 0.51059E-04 Markov E=    -85.16628187     t=       57.2
 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=      -87.0868054960 steps=  271 RMS= 0.94015E-04 Markov E=    -85.01610545     t=       57.4
 GROUPROTATION> Rotating group CH2CH32 by    -104.8996969289931     
 GROUPROTATION> Rotating group 2CH2CH3 by     51.66833948695746     
 GROUPROTATION> Rotating group O2CH2CH3 by     103.9489918698533     
Qu        406 E=      -83.1305790191 steps=  221 RMS= 0.61520E-04 Markov E=    -87.08680550     t=       57.5
 GROUPROTATION> Rotating group NH2 by     166.5771408373120     
 GROUPROTATION> Rotating group CH2CH31 by    -39.17401531378564     
Qu        407 E=      -86.4654951517 steps=  248 RMS= 0.33145E-04 Markov E=    -87.08680550     t=       57.6
 GROUPROTATION> Rotating group COO by     130.2148382508321     
 GROUPROTATION> Rotating group NH2 by     28.24944808532582     
 GROUPROTATION> Rotating group CH2CH32 by    -62.09460524603912     
Qu        408 E=      -86.4656033572 steps=  257 RMS= 0.84844E-04 Markov E=    -86.46549515     t=       57.8
 GROUPROTATION> Rotating group NH2 by    -113.0805829072497     
 GROUPROTATION> Rotating group AMIDE by     28.37150277405108     
Qu        409 E=      -87.0863785632 steps=  242 RMS= 0.55563E-04 Markov E=    -86.46560336     t=       57.9
 GROUPROTATION> Rotating group COO by     21.82101480893547     
 GROUPROTATION> Rotating group NH2 by    -95.72837360478850     
 GROUPROTATION> Rotating group AMIDE by    -132.1943415216757     
Qu        410 E=      -84.1740403187 steps=  222 RMS= 0.51330E-04 Markov E=    -87.08637856     t=       58.0
 GROUPROTATION> Rotating group NH2 by    -78.87739898906318     
 GROUPROTATION> Rotating group AMIDE by     84.92426151351228     
 GROUPROTATION> Rotating group 2CH2CH3 by     110.0412721652086     
Qu        411 E=      -84.1802799892 steps=  270 RMS= 0.70309E-04 Markov E=    -87.08637856     t=       58.2
 GROUPROTATION> Rotating group COO by     130.9333717441044     
 GROUPROTATION> Rotating group CH2CH31 by     152.4799660676082     
Qu        412 E=      -86.4346816784 steps=  211 RMS= 0.73373E-04 Markov E=    -87.08637856     t=       58.3
 GROUPROTATION> Rotating group COO by     71.25413506244624     
 GROUPROTATION> Rotating group NH2 by    -113.6733422377630     
 GROUPROTATION> Rotating group 2CH2CH3 by    -179.9511691453121     
Qu        413 E=      -84.1802799877 steps=  319 RMS= 0.79503E-04 Markov E=    -87.08637856     t=       58.5
 GROUPROTATION> Rotating group CH2CH31 by    -168.1767243285813     
 GROUPROTATION> Rotating group O2CH2CH3 by    -127.5489336007872     
Qu        414 E=      -84.6108234543 steps=  341 RMS= 0.55480E-04 Markov E=    -87.08637856     t=       58.7
 GROUPROTATION> Rotating group 2CH2CH3 by     106.3298334564059     
 GROUPROTATION> Rotating group O2CH2CH3 by    -77.36857673595217     
Qu        415 E=      -87.0863786057 steps=  292 RMS= 0.65625E-04 Markov E=    -87.08637856     t=       58.9
 GROUPROTATION> Rotating group NH2 by     120.8788626758694     
 GROUPROTATION> Rotating group CH2CH31 by    -9.713835866448539     
 GROUPROTATION> Rotating group CH2CH32 by    -139.7702200209877     
Qu        416 E=      -83.6460325647 steps=  240 RMS= 0.85685E-04 Markov E=    -87.08637861     t=       59.0
 GROUPROTATION> Rotating group COO by     76.93113737396736     
 GROUPROTATION> Rotating group NH2 by    -175.5744436170381     
 GROUPROTATION> Rotating group 2CH2CH3 by    -56.50890884072217     
 GROUPROTATION> Rotating group O2CH2CH3 by     140.9279281991341     
Qu        417 E=      -84.1802799887 steps=  300 RMS= 0.70078E-04 Markov E=    -87.08637861     t=       59.2
 GROUPROTATION> Rotating group COO by     108.5077197654286     
Qu        418 E=      -87.0868055224 steps=  224 RMS= 0.53659E-04 Markov E=    -87.08637861     t=       59.3
 GROUPROTATION> Rotating group COO by     132.3542820232339     
 GROUPROTATION> Rotating group NH2 by     30.43292931319904     
 GROUPROTATION> Rotating group AMIDE by     130.7359071405451     
 GROUPROTATION> Rotating group CH2CH31 by    -62.23414037461005     
 GROUPROTATION> Rotating group CH2CH32 by     80.89395413311705     
 GROUPROTATION> Rotating group 2CH2CH3 by     58.76466262053045     
 GROUPROTATION> Rotating group O2CH2CH3 by    -2.613605411999225     
Qu        419 E=      -84.3789241308 steps=  263 RMS= 0.91356E-04 Markov E=    -87.08680552     t=       59.4
 GROUPROTATION> Rotating group AMIDE by     115.7601814226347     
 GROUPROTATION> Rotating group CH2CH31 by    -106.7969993180048     
 GROUPROTATION> Rotating group CH2CH32 by     121.5465536035173     
 GROUPROTATION> Rotating group O2CH2CH3 by    -41.27818341143012     
Qu        420 E=      -82.3784838431 steps=  285 RMS= 0.47301E-04 Markov E=    -87.08680552     t=       59.6
 GROUPROTATION> Rotating group NH2 by    -162.1812578997047     
Qu        421 E=      -86.0265690584 steps=  215 RMS= 0.77888E-04 Markov E=    -87.08680552     t=       59.7
 GROUPROTATION> Rotating group COO by    -169.2278719685486     
Qu        422 E=      -86.0269371799 steps=  189 RMS= 0.91911E-04 Markov E=    -86.02656906     t=       59.8
 GROUPROTATION> Rotating group COO by    -36.95534707711039     
 GROUPROTATION> Rotating group CH2CH31 by     117.1009623203748     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.6014343675102     
Qu        423 E=      -81.5229791144 steps=  300 RMS= 0.80498E-04 Markov E=    -86.02693718     t=       60.0
 GROUPROTATION> Rotating group NH2 by    -119.2138010712912     
 GROUPROTATION> Rotating group 2CH2CH3 by    -1.565735281264375     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.7608573462061     
Qu        424 E=      -84.4127388296 steps=  227 RMS= 0.78782E-04 Markov E=    -86.02693718     t=       60.1
 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=      -87.0863786060 steps=  256 RMS= 0.75030E-04 Markov E=    -86.02693718     t=       60.3
 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=      -83.5938333658 steps=  255 RMS= 0.52834E-04 Markov E=    -87.08637861     t=       60.4
 GROUPROTATION> Rotating group COO by    -171.7532689482323     
 GROUPROTATION> Rotating group CH2CH32 by     41.53915916364478     
Qu        427 E=      -83.5928917233 steps=  228 RMS= 0.88638E-04 Markov E=    -83.59383337     t=       60.5
Qu        428 E=      -83.5928917233 steps=    0 RMS= 0.88638E-04 Markov E=    -83.59289172     t=       60.5
 GROUPROTATION> Rotating group CH2CH32 by    -76.98253945386271     
Qu        429 E=      -83.2511598116 steps=  226 RMS= 0.40800E-04 Markov E=    -83.59289172     t=       60.7
 GROUPROTATION> Rotating group AMIDE by     21.04411685205045     
 GROUPROTATION> Rotating group CH2CH32 by    -176.7752592068577     
Qu        430 E=      -81.1846996187 steps=  221 RMS= 0.59451E-04 Markov E=    -83.25115981     t=       60.8
 GROUPROTATION> Rotating group AMIDE by    -78.40927350399977     
 GROUPROTATION> Rotating group CH2CH31 by     83.04707742297805     
 GROUPROTATION> Rotating group O2CH2CH3 by    -3.130579674024263     
Qu        431 E=      -82.0391972074 steps=  245 RMS= 0.76626E-04 Markov E=    -83.25115981     t=       60.9
 GROUPROTATION> Rotating group CH2CH31 by    -115.8770675295388     
 GROUPROTATION> Rotating group CH2CH32 by     31.65564421750648     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.4342097361581     
Qu        432 E=      -79.4103234178 steps=  243 RMS= 0.78540E-04 Markov E=    -83.25115981     t=       61.1
 GROUPROTATION> Rotating group COO by    0.3672435134055263     
 GROUPROTATION> Rotating group AMIDE by     85.93082096025641     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.5571688733270     
Qu        433 E=      -79.1539008289 steps=  260 RMS= 0.38816E-04 Markov E=    -83.25115981     t=       61.2
 GROUPROTATION> Rotating group NH2 by     86.74283982176581     
 GROUPROTATION> Rotating group CH2CH31 by     151.0170138079185     
Qu        434 E=      -83.0402892660 steps=  252 RMS= 0.27759E-04 Markov E=    -83.25115981     t=       61.3
 GROUPROTATION> Rotating group NH2 by     62.53302199807264     
 GROUPROTATION> Rotating group AMIDE by    -70.35780641036295     
Qu        435 E=      -84.2508949174 steps=  230 RMS= 0.66254E-04 Markov E=    -83.25115981     t=       61.5
 GROUPROTATION> Rotating group CH2CH32 by    -77.63098855755966     
 GROUPROTATION> Rotating group O2CH2CH3 by    -31.42080256584075     
Qu        436 E=      -82.6459618374 steps=  271 RMS= 0.81020E-04 Markov E=    -84.25089492     t=       61.6
 GROUPROTATION> Rotating group COO by     58.67499177133742     
 GROUPROTATION> Rotating group NH2 by    -143.2812141305614     
 GROUPROTATION> Rotating group AMIDE by    -121.2282308901226     
Qu        437 E=      -80.3285477578 steps=  224 RMS= 0.81788E-04 Markov E=    -84.25089492     t=       61.8
 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=      -83.0402892656 steps=  260 RMS= 0.43345E-04 Markov E=    -84.25089492     t=       61.9
 GROUPROTATION> Rotating group COO by     88.71396295718759     
 GROUPROTATION> Rotating group AMIDE by    -20.74753861951837     
Qu        439 E=      -83.0402892204 steps=  215 RMS= 0.36669E-04 Markov E=    -83.04028927     t=       62.0
 GROUPROTATION> Rotating group NH2 by    -110.8596013893611     
 GROUPROTATION> Rotating group CH2CH31 by     58.74299753383691     
 GROUPROTATION> Rotating group CH2CH32 by    -77.94162588847391     
Qu        440 E=      -81.6450389057 steps=  247 RMS= 0.23345E-04 Markov E=    -83.04028922     t=       62.2
 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=      -83.5439778747 steps=  284 RMS= 0.77238E-04 Markov E=    -83.04028922     t=       62.3
 GROUPROTATION> Rotating group NH2 by     48.49594892497531     
 GROUPROTATION> Rotating group CH2CH32 by     144.4479308495316     
Qu        442 E=      -85.2463776359 steps=  227 RMS= 0.57848E-04 Markov E=    -83.54397787     t=       62.5
 GROUPROTATION> Rotating group NH2 by     3.413554780449957     
 GROUPROTATION> Rotating group AMIDE by    -162.6153200041226     
 GROUPROTATION> Rotating group CH2CH31 by     100.0771604835289     
Qu        443 E=      -83.0847830742 steps=  234 RMS= 0.43264E-04 Markov E=    -85.24637764     t=       62.6
 GROUPROTATION> Rotating group 2CH2CH3 by    -107.6385586387392     
 GROUPROTATION> Rotating group O2CH2CH3 by     46.52515761917798     
Qu        444 E=      -81.7950926698 steps=  230 RMS= 0.41488E-04 Markov E=    -83.08478307     t=       62.7
 GROUPROTATION> Rotating group COO by     7.236529108729393     
 GROUPROTATION> Rotating group CH2CH31 by    -171.8411469146417     
 GROUPROTATION> Rotating group O2CH2CH3 by     138.6868057276017     
Qu        445 E=      -80.1388663145 steps=  285 RMS= 0.61964E-04 Markov E=    -81.79509267     t=       62.9
 GROUPROTATION> Rotating group COO by    -151.0867153603081     
 GROUPROTATION> Rotating group NH2 by     102.0595217437326     
 GROUPROTATION> Rotating group AMIDE by    -27.26992047066480     
 GROUPROTATION> Rotating group CH2CH31 by     78.57850697110341     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.1191162957295     
Qu        446 E=      -82.6695298873 steps=  254 RMS= 0.93681E-04 Markov E=    -81.79509267     t=       63.0
 GROUPROTATION> Rotating group COO by    -130.4920466303454     
 GROUPROTATION> Rotating group 2CH2CH3 by     152.3049608468421     
 GROUPROTATION> Rotating group O2CH2CH3 by    -137.5116666507343     
Qu        447 E=      -79.3418014501 steps=  265 RMS= 0.54850E-04 Markov E=    -82.66952989     t=       63.2
 GROUPROTATION> Rotating group COO by    -97.68180061644711     
 GROUPROTATION> Rotating group NH2 by    -140.5463796156956     
Qu        448 E=      -81.7120207126 steps=  218 RMS= 0.68623E-04 Markov E=    -82.66952989     t=       63.3
 GROUPROTATION> Rotating group CH2CH32 by     121.0202839454408     
Qu        449 E=      -78.9920829155 steps=  229 RMS= 0.67138E-04 Markov E=    -82.66952989     t=       63.4
 GROUPROTATION> Rotating group COO by     46.85639421068434     
 GROUPROTATION> Rotating group NH2 by     116.8459520416660     
 GROUPROTATION> Rotating group AMIDE by    -27.65687336950412     
Qu        450 E=      -82.6024733213 steps=  212 RMS= 0.94971E-04 Markov E=    -82.66952989     t=       63.5
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     44.23219668087071     
 GROUPROTATION> Rotating group NH2 by     94.56227345959975     
 GROUPROTATION> Rotating group CH2CH31 by     102.0916724074210     
 GROUPROTATION> Rotating group CH2CH32 by    -105.8769554258875     
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.83762553022273     
 GROUPROTATION> Rotating group O2CH2CH3 by    -23.38843904355326     
Qu        451 E=      -79.8752876124 steps=  214 RMS= 0.16915E-04 Markov E=    -82.60247332     t=       63.6
 GROUPROTATION> Rotating group COO by     152.4743571647249     
 GROUPROTATION> Rotating group O2CH2CH3 by     117.2146787574816     
Qu        452 E=      -83.8298500526 steps=  212 RMS= 0.40557E-04 Markov E=    -82.60247332     t=       63.8
 GROUPROTATION> Rotating group AMIDE by    -25.04290347091219     
Qu        453 E=      -83.8298498696 steps=  198 RMS= 0.99094E-04 Markov E=    -83.82985005     t=       63.9
 GROUPROTATION> Rotating group COO by     10.15877596408455     
 GROUPROTATION> Rotating group CH2CH31 by    -1.872404399721443     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.1605779926930     
Qu        454 E=      -82.5705304800 steps=  238 RMS= 0.64166E-04 Markov E=    -83.82984987     t=       64.0
 GROUPROTATION> Rotating group AMIDE by     40.43088035901752     
 GROUPROTATION> Rotating group CH2CH31 by     108.6970955554177     
 GROUPROTATION> Rotating group CH2CH32 by     22.26177349310248     
 GROUPROTATION> Rotating group O2CH2CH3 by     152.2674439180920     
Qu        455 E=      -80.7192409461 steps=  262 RMS= 0.42131E-04 Markov E=    -83.82984987     t=       64.1
 GROUPROTATION> Rotating group NH2 by    -97.30156940279558     
 GROUPROTATION> Rotating group CH2CH32 by     136.5419355508408     
Qu        456 E=      -84.3903496633 steps=  205 RMS= 0.80595E-04 Markov E=    -83.82984987     t=       64.3
 GROUPROTATION> Rotating group COO by    -165.6810887491236     
 GROUPROTATION> Rotating group NH2 by     117.4765164217533     
Qu        457 E=      -84.1938376345 steps=  189 RMS= 0.57087E-04 Markov E=    -84.39034966     t=       64.4
 GROUPROTATION> Rotating group COO by    -120.8346896634870     
 GROUPROTATION> Rotating group CH2CH32 by   -0.8802383670025460     
Qu        458 E=      -84.3940400366 steps=  204 RMS= 0.66241E-04 Markov E=    -84.39034966     t=       64.5
 GROUPROTATION> Rotating group COO by    -146.3987531487419     
 GROUPROTATION> Rotating group 2CH2CH3 by     137.6867269126687     
Qu        459 E=      -80.6051214482 steps=  252 RMS= 0.80798E-04 Markov E=    -84.39404004     t=       64.6
 GROUPROTATION> Rotating group AMIDE by     152.1026996378141     
 GROUPROTATION> Rotating group CH2CH31 by    -162.3843518844784     
 GROUPROTATION> Rotating group CH2CH32 by    -82.94836978950597     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.67201099369485     
Qu        460 E=      -86.0554831772 steps=  274 RMS= 0.70542E-04 Markov E=    -84.39404004     t=       64.8
 GROUPROTATION> Rotating group COO by     24.72584571810366     
 GROUPROTATION> Rotating group NH2 by    -162.4400949310502     
 GROUPROTATION> Rotating group AMIDE by    -56.53463691814432     
 GROUPROTATION> Rotating group CH2CH32 by    -33.53577764662800     
Qu        461 E=      -85.0160640266 steps=  250 RMS= 0.45895E-04 Markov E=    -86.05548318     t=       64.9
 GROUPROTATION> Rotating group NH2 by     51.81469045879322     
 GROUPROTATION> Rotating group AMIDE by    -125.8841176552517     
 GROUPROTATION> Rotating group CH2CH32 by     78.12840806846606     
Qu        462 E=      -84.5380058747 steps=  238 RMS= 0.76792E-04 Markov E=    -86.05548318     t=       65.0
 GROUPROTATION> Rotating group NH2 by     22.58884185096828     
 GROUPROTATION> Rotating group CH2CH32 by     101.1003821996137     
 GROUPROTATION> Rotating group O2CH2CH3 by    -53.31670055810241     
Qu        463 E=      -86.4344542384 steps=  281 RMS= 0.62717E-04 Markov E=    -86.05548318     t=       65.2
 GROUPROTATION> Rotating group COO by     54.90552256774170     
 GROUPROTATION> Rotating group NH2 by    -168.7695639725565     
 GROUPROTATION> Rotating group AMIDE by     49.32587361457536     
Qu        464 E=      -85.5614999700 steps=  228 RMS= 0.18099E-04 Markov E=    -86.43445424     t=       65.3
 GROUPROTATION> Rotating group COO by     166.8119045968587     
 GROUPROTATION> Rotating group NH2 by     179.8724852827103     
 GROUPROTATION> Rotating group CH2CH31 by    -99.63316779463750     
 GROUPROTATION> Rotating group 2CH2CH3 by    -128.1131304236179     
Qu        465 E=      -81.0734524343 steps=  224 RMS= 0.85452E-04 Markov E=    -86.43445424     t=       65.5
 GROUPROTATION> Rotating group NH2 by     98.43313156669866     
 GROUPROTATION> Rotating group CH2CH32 by    -114.4240265316573     
 GROUPROTATION> Rotating group 2CH2CH3 by    -35.33793977934332     
Qu        466 E=      -85.6415670164 steps=  258 RMS= 0.68840E-04 Markov E=    -86.43445424     t=       65.6
 GROUPROTATION> Rotating group NH2 by    -88.75158593837988     
 GROUPROTATION> Rotating group O2CH2CH3 by    -152.9927156224142     
Qu        467 E=      -83.5938333665 steps=  248 RMS= 0.56154E-04 Markov E=    -86.43445424     t=       65.7
 GROUPROTATION> Rotating group AMIDE by    -40.28422950828561     
 GROUPROTATION> Rotating group CH2CH31 by    -92.14430513897227     
Qu        468 E=      -87.0863786051 steps=  229 RMS= 0.85009E-04 Markov E=    -86.43445424     t=       65.9
 GROUPROTATION> Rotating group COO by    -170.3126448599374     
 GROUPROTATION> Rotating group AMIDE by     21.22391439080278     
Qu        469 E=      -87.0868055227 steps=  235 RMS= 0.32917E-04 Markov E=    -87.08637861     t=       66.0
 GROUPROTATION> Rotating group COO by     27.40009453116502     
 GROUPROTATION> Rotating group NH2 by     162.5723456979185     
 GROUPROTATION> Rotating group AMIDE by     128.5285151768939     
Qu        470 E=      -84.9691338565 steps=  248 RMS= 0.98174E-04 Markov E=    -87.08680552     t=       66.1
 GROUPROTATION> Rotating group COO by     22.68887676561702     
 GROUPROTATION> Rotating group AMIDE by    -29.27639925703754     
 GROUPROTATION> Rotating group CH2CH32 by     3.354273571766990     
 GROUPROTATION> Rotating group 2CH2CH3 by    -29.97393783730713     
Qu        471 E=      -87.0868055055 steps=  246 RMS= 0.93130E-04 Markov E=    -87.08680552     t=       66.3
 GROUPROTATION> Rotating group NH2 by    -40.84442416388148     
 GROUPROTATION> Rotating group CH2CH31 by     57.16455372019457     
 GROUPROTATION> Rotating group O2CH2CH3 by     151.8858657568182     
Qu        472 E=      -84.6106960136 steps=  228 RMS= 0.96486E-04 Markov E=    -87.08680551     t=       66.4
 GROUPROTATION> Rotating group NH2 by     170.4082561966879     
 GROUPROTATION> Rotating group CH2CH31 by     178.5720960310310     
Qu        473 E=      -84.4073436715 steps=  258 RMS= 0.81747E-04 Markov E=    -84.61069601     t=       66.5
 GROUPROTATION> Rotating group 2CH2CH3 by     169.7786919709874     
Qu        474 E=      -82.3008406354 steps=  252 RMS= 0.83264E-04 Markov E=    -84.40734367     t=       66.7
 GROUPROTATION> Rotating group NH2 by     140.0086320577762     
 GROUPROTATION> Rotating group CH2CH32 by     103.0478308324033     
 GROUPROTATION> Rotating group O2CH2CH3 by     12.64564322229501     
Qu        475 E=      -83.3997096883 steps=  309 RMS= 0.94428E-04 Markov E=    -84.40734367     t=       66.9
 GROUPROTATION> Rotating group COO by    -26.31675564775483     
 GROUPROTATION> Rotating group CH2CH31 by    -111.8662082043011     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.1774728894979     
Qu        476 E=      -85.6150270494 steps=  224 RMS= 0.77401E-04 Markov E=    -83.39970969     t=       67.0
 GROUPROTATION> Rotating group COO by    -147.3260230929151     
 GROUPROTATION> Rotating group NH2 by    -66.70566928329933     
 GROUPROTATION> Rotating group AMIDE by    -145.8522518806994     
 GROUPROTATION> Rotating group CH2CH31 by     70.11035946310919     
 GROUPROTATION> Rotating group CH2CH32 by    -164.0394757881184     
 GROUPROTATION> Rotating group 2CH2CH3 by    -141.3678406926269     
Qu        477 E=      -84.1938377120 steps=  284 RMS= 0.88254E-04 Markov E=    -85.61502705     t=       67.2
 GROUPROTATION> Rotating group NH2 by     105.8152675497997     
 GROUPROTATION> Rotating group AMIDE by    -52.67884834576832     
 GROUPROTATION> Rotating group CH2CH32 by     75.35528646170275     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.29747968067134     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.315620449513487     
Qu        478 E=      -87.1782016051 steps=  246 RMS= 0.80387E-04 Markov E=    -85.61502705     t=       67.3
 GROUPROTATION> Rotating group COO by    -179.6686183057745     
 GROUPROTATION> Rotating group NH2 by     109.1062955304988     
 GROUPROTATION> Rotating group CH2CH31 by     58.70440982799235     
Qu        479 E=      -86.4447153902 steps=  224 RMS= 0.84635E-04 Markov E=    -87.17820161     t=       67.4
 GROUPROTATION> Rotating group NH2 by    -80.46243527081616     
Qu        480 E=      -87.1762778725 steps=  214 RMS= 0.17497E-04 Markov E=    -86.44471539     t=       67.5
 GROUPROTATION> Rotating group COO by     161.7479284595183     
 GROUPROTATION> Rotating group AMIDE by    -86.16893044179034     
 GROUPROTATION> Rotating group O2CH2CH3 by   -0.7762121411801104     
Qu        481 E=      -84.9931320158 steps=  249 RMS= 0.25764E-04 Markov E=    -87.17627787     t=       67.7
 GROUPROTATION> Rotating group NH2 by    -52.89292208461137     
 GROUPROTATION> Rotating group CH2CH31 by     42.07323588018399     
Qu        482 E=      -84.9931316509 steps=  223 RMS= 0.93706E-04 Markov E=    -84.99313202     t=       67.8
 GROUPROTATION> Rotating group NH2 by     22.06821934013370     
 GROUPROTATION> Rotating group CH2CH31 by    -144.1415981048693     
 GROUPROTATION> Rotating group CH2CH32 by    -159.9182121327275     
Qu        483 E=      -82.0316466715 steps=  218 RMS= 0.89306E-04 Markov E=    -84.99313165     t=       67.9
 GROUPROTATION> Rotating group NH2 by    -149.8366267131711     
 GROUPROTATION> Rotating group AMIDE by     136.2104993214762     
 GROUPROTATION> Rotating group CH2CH31 by     125.4801745002781     
 GROUPROTATION> Rotating group 2CH2CH3 by     124.9712267135226     
 GROUPROTATION> Rotating group O2CH2CH3 by    -96.61609409627614     
Qu        484 E=      -81.8774635352 steps=  290 RMS= 0.79242E-04 Markov E=    -84.99313165     t=       68.1
 GROUPROTATION> Rotating group COO by     51.23505799681167     
 GROUPROTATION> Rotating group CH2CH32 by     93.29318983699520     
 GROUPROTATION> Rotating group O2CH2CH3 by     165.0005845803610     
Qu        485 E=      -78.9837777277 steps=  247 RMS= 0.45793E-04 Markov E=    -84.99313165     t=       68.2
 GROUPROTATION> Rotating group COO by    -69.80142853020249     
 GROUPROTATION> Rotating group AMIDE by    -2.678334191796135     
 GROUPROTATION> Rotating group CH2CH32 by     65.06285618203441     
Qu        486 E=      -84.4237750068 steps=  244 RMS= 0.25042E-04 Markov E=    -84.99313165     t=       68.4
 GROUPROTATION> Rotating group COO by     30.15418958235264     
 GROUPROTATION> Rotating group AMIDE by    -9.654024279941552     
Qu        487 E=      -84.4237749823 steps=  203 RMS= 0.30230E-04 Markov E=    -84.42377501     t=       68.5
 GROUPROTATION> Rotating group COO by    -64.30637842236005     
 GROUPROTATION> Rotating group NH2 by    -90.21213062190348     
 GROUPROTATION> Rotating group CH2CH31 by    -46.47939228890170     
 GROUPROTATION> Rotating group CH2CH32 by     111.6136983054767     
 GROUPROTATION> Rotating group 2CH2CH3 by     124.2978765753096     
Qu        488 E=      -78.4358867936 steps=  206 RMS= 0.91137E-04 Markov E=    -84.42377498     t=       68.6
 GROUPROTATION> Rotating group CH2CH32 by     104.3614610588778     
 GROUPROTATION> Rotating group O2CH2CH3 by     22.51775382086900     
Qu        489 E=      -84.5448547002 steps=  232 RMS= 0.39392E-04 Markov E=    -84.42377498     t=       68.7
 GROUPROTATION> Rotating group COO by     107.9498186657868     
 GROUPROTATION> Rotating group NH2 by     139.5102093014868     
 GROUPROTATION> Rotating group CH2CH31 by     95.86647807654640     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.3081778726510     
Qu        490 E=      -84.1587720719 steps=  265 RMS= 0.66252E-04 Markov E=    -84.54485470     t=       68.9
 GROUPROTATION> Rotating group NH2 by     50.59510632899517     
 GROUPROTATION> Rotating group 2CH2CH3 by    -14.48180730883401     
 GROUPROTATION> Rotating group O2CH2CH3 by     99.48774467523160     
Qu        491 E=      -82.9995217815 steps=  274 RMS= 0.46444E-04 Markov E=    -84.15877207     t=       69.0
 GROUPROTATION> Rotating group CH2CH32 by     147.9740029271726     
 GROUPROTATION> Rotating group O2CH2CH3 by     106.0590941816531     
Qu        492 E=      -80.9169443193 steps=  262 RMS= 0.66626E-04 Markov E=    -84.15877207     t=       69.2
 GROUPROTATION> Rotating group NH2 by    -101.9299072908692     
 GROUPROTATION> Rotating group CH2CH31 by     165.5872982123302     
 GROUPROTATION> Rotating group CH2CH32 by    -146.3804851310760     
Qu        493 E=      -84.5380058762 steps=  240 RMS= 0.59927E-04 Markov E=    -84.15877207     t=       69.3
 GROUPROTATION> Rotating group AMIDE by     43.30767175292651     
 GROUPROTATION> Rotating group CH2CH31 by    -112.6237416790124     
 GROUPROTATION> Rotating group CH2CH32 by    -71.07013416000531     
Qu        494 E=      -82.1619256475 steps=  228 RMS= 0.92155E-04 Markov E=    -84.53800588     t=       69.4
 GROUPROTATION> Rotating group AMIDE by    -106.2663199448635     
 GROUPROTATION> Rotating group CH2CH32 by    -154.2233579862922     
Qu        495 E=      -86.0675812545 steps=  239 RMS= 0.65174E-04 Markov E=    -84.53800588     t=       69.6
 GROUPROTATION> Rotating group CH2CH31 by    -117.6062689703241     
Qu        496 E=      -84.0922778332 steps=  244 RMS= 0.71625E-04 Markov E=    -86.06758125     t=       69.7
 GROUPROTATION> Rotating group COO by     168.6430720408916     
 GROUPROTATION> Rotating group CH2CH32 by     103.2847338230629     
 GROUPROTATION> Rotating group 2CH2CH3 by     51.69624506132106     
 GROUPROTATION> Rotating group O2CH2CH3 by    -28.31492230474558     
Qu        497 E=      -86.4346820139 steps=  280 RMS= 0.72128E-04 Markov E=    -86.06758125     t=       69.9
 GROUPROTATION> Rotating group COO by     23.22593834418982     
 GROUPROTATION> Rotating group CH2CH32 by     155.3249861781120     
 GROUPROTATION> Rotating group 2CH2CH3 by    -115.8212775566231     
Qu        498 E=      -81.5103222459 steps=  247 RMS= 0.54383E-04 Markov E=    -86.43468201     t=       70.0
 GROUPROTATION> Rotating group NH2 by    -93.72391624322539     
 GROUPROTATION> Rotating group CH2CH32 by     136.9371991710642     
Qu        499 E=      -83.5439778741 steps=  273 RMS= 0.98563E-04 Markov E=    -86.43468201     t=       70.2
 GROUPROTATION> Rotating group NH2 by    -13.72939475306371     
 GROUPROTATION> Rotating group CH2CH31 by    -5.332330294521193     
 GROUPROTATION> Rotating group CH2CH32 by     23.87465902015762     
 GROUPROTATION> Rotating group O2CH2CH3 by    -170.2993754626710     
Qu        500 E=      -84.6106961557 steps=  225 RMS= 0.21452E-04 Markov E=    -86.43468201     t=       70.3
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 CH2CH32 by    -101.8344069838220     
Qu        501 E=      -84.2508947655 steps=  196 RMS= 0.67094E-04 Markov E=    -84.61069616     t=       70.4
 GROUPROTATION> Rotating group COO by     165.8697652294342     
 GROUPROTATION> Rotating group 2CH2CH3 by     6.617750715758142     
 GROUPROTATION> Rotating group O2CH2CH3 by     56.43698122690815     
Qu        502 E=      -84.9432672992 steps=  227 RMS= 0.62332E-04 Markov E=    -84.25089477     t=       70.6
 GROUPROTATION> Rotating group COO by    -18.90131061624293     
 GROUPROTATION> Rotating group AMIDE by     90.60460455481905     
 GROUPROTATION> Rotating group CH2CH32 by    -43.87379725419863     
 GROUPROTATION> Rotating group O2CH2CH3 by     60.70895320982526     
Qu        503 E=      -82.8012355622 steps=  252 RMS= 0.76165E-04 Markov E=    -84.94326730     t=       70.7
 GROUPROTATION> Rotating group COO by     139.4189001828146     
 GROUPROTATION> Rotating group NH2 by     127.4778570259522     
Qu        504 E=      -84.0453167417 steps=  201 RMS= 0.94823E-04 Markov E=    -84.94326730     t=       70.8
 GROUPROTATION> Rotating group COO by    -33.62883878951961     
Qu        505 E=      -84.0453168067 steps=  196 RMS= 0.46063E-04 Markov E=    -84.04531674     t=       70.9
 GROUPROTATION> Rotating group COO by     97.78503608276425     
 GROUPROTATION> Rotating group AMIDE by     175.0511032133938     
 GROUPROTATION> Rotating group CH2CH32 by    -33.61601490803125     
 GROUPROTATION> Rotating group 2CH2CH3 by     67.98861991712603     
Qu        506 E=      -79.9943521097 steps=  223 RMS= 0.79978E-04 Markov E=    -84.04531681     t=       71.1
 GROUPROTATION> Rotating group NH2 by     8.022479922966523     
 GROUPROTATION> Rotating group AMIDE by     43.75319448182035     
 GROUPROTATION> Rotating group CH2CH32 by    -51.74084238972584     
 GROUPROTATION> Rotating group 2CH2CH3 by     120.2405428553894     
Qu        507 E=      -81.9156792387 steps=  251 RMS= 0.92614E-04 Markov E=    -84.04531681     t=       71.2
 GROUPROTATION> Rotating group COO by     5.329091192351409     
 GROUPROTATION> Rotating group NH2 by    -168.7835511826879     
 GROUPROTATION> Rotating group AMIDE by     106.9374427677968     
 GROUPROTATION> Rotating group CH2CH32 by    -31.67515401138932     
 GROUPROTATION> Rotating group O2CH2CH3 by     94.13225969152774     
Qu        508 E=      -85.0182750482 steps=  345 RMS= 0.66611E-04 Markov E=    -81.91567924     t=       71.4
 GROUPROTATION> Rotating group NH2 by     68.40427035552314     
 GROUPROTATION> Rotating group CH2CH31 by     121.3266147582748     
 GROUPROTATION> Rotating group CH2CH32 by    -121.0235115098989     
Qu        509 E=      -85.7796490712 steps=  259 RMS= 0.52704E-04 Markov E=    -85.01827505     t=       71.5
 GROUPROTATION> Rotating group NH2 by     57.93542924962721     
 GROUPROTATION> Rotating group AMIDE by    -172.5084554957486     
 GROUPROTATION> Rotating group CH2CH32 by     56.29025704542305     
Qu        510 E=      -83.6917476421 steps=  226 RMS= 0.89399E-04 Markov E=    -85.77964907     t=       71.7
 GROUPROTATION> Rotating group NH2 by     22.11766283930685     
 GROUPROTATION> Rotating group AMIDE by    -171.8411638296398     
 GROUPROTATION> Rotating group CH2CH32 by    -87.25578713124388     
Qu        511 E=      -86.5717074792 steps=  221 RMS= 0.56812E-04 Markov E=    -83.69174764     t=       71.8
 GROUPROTATION> Rotating group CH2CH31 by    -153.7550198030878     
 GROUPROTATION> Rotating group CH2CH32 by     65.22798581225636     
 GROUPROTATION> Rotating group 2CH2CH3 by    -78.90657995924852     
Qu        512 E=      -83.9643233358 steps=  287 RMS= 0.99328E-04 Markov E=    -86.57170748     t=       71.9
 GROUPROTATION> Rotating group COO by    -179.8037381368958     
 GROUPROTATION> Rotating group NH2 by    -167.2989047152743     
 GROUPROTATION> Rotating group CH2CH31 by     173.5166582023727     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.0563960721333     
Qu        513 E=      -81.0745428034 steps=  257 RMS= 0.93899E-04 Markov E=    -86.57170748     t=       72.1
 GROUPROTATION> Rotating group NH2 by     152.6251501646843     
 GROUPROTATION> Rotating group AMIDE by     14.53283876289566     
 GROUPROTATION> Rotating group CH2CH32 by    -59.88199352922614     
 GROUPROTATION> Rotating group 2CH2CH3 by     100.0740558103845     
Qu        514 E=      -86.2202554172 steps=  378 RMS= 0.72096E-04 Markov E=    -86.57170748     t=       72.3
 GROUPROTATION> Rotating group COO by    -41.10353889146931     
 GROUPROTATION> Rotating group NH2 by     179.0501885196718     
 GROUPROTATION> Rotating group CH2CH31 by    -80.23579924158769     
 GROUPROTATION> Rotating group O2CH2CH3 by    -6.880374354944232     
Qu        515 E=      -84.7538622307 steps=  238 RMS= 0.78048E-04 Markov E=    -86.22025542     t=       72.5
 GROUPROTATION> Rotating group COO by    -36.59488273079271     
 GROUPROTATION> Rotating group NH2 by    -168.2638984134383     
 GROUPROTATION> Rotating group AMIDE by     118.7476163124118     
 GROUPROTATION> Rotating group CH2CH31 by     179.9519066001555     
 GROUPROTATION> Rotating group CH2CH32 by    -78.68461057206774     
 GROUPROTATION> Rotating group O2CH2CH3 by    -59.78288126296103     
Qu        516 E=      -84.2005139503 steps=  301 RMS= 0.75919E-04 Markov E=    -84.75386223     t=       72.6
 GROUPROTATION> Rotating group NH2 by     88.09388419107049     
 GROUPROTATION> Rotating group CH2CH31 by     178.5354369145762     
Qu        517 E=      -81.4204046698 steps=  226 RMS= 0.57972E-04 Markov E=    -84.20051395     t=       72.8
 GROUPROTATION> Rotating group COO by    -41.25205482076807     
 GROUPROTATION> Rotating group NH2 by     116.7103127880930     
 GROUPROTATION> Rotating group AMIDE by    -154.6740317643039     
 GROUPROTATION> Rotating group CH2CH32 by    -105.7351055198842     
Qu        518 E=      -86.0528394597 steps=  231 RMS= 0.48029E-04 Markov E=    -84.20051395     t=       72.9
 GROUPROTATION> Rotating group COO by     26.44232028304065     
 GROUPROTATION> Rotating group NH2 by     86.09678883504401     
 GROUPROTATION> Rotating group 2CH2CH3 by    -94.10179924313640     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.9500986188579     
Qu        519 E=      -85.3122644756 steps=  357 RMS= 0.65307E-04 Markov E=    -86.05283946     t=       73.1
 GROUPROTATION> Rotating group NH2 by     41.47563278686532     
 GROUPROTATION> Rotating group AMIDE by    -58.05993306968897     
 GROUPROTATION> Rotating group CH2CH32 by     177.2805446842866     
 GROUPROTATION> Rotating group O2CH2CH3 by     172.9505031604619     
Qu        520 E=      -84.5359145235 steps=  246 RMS= 0.88470E-04 Markov E=    -85.31226448     t=       73.2
 GROUPROTATION> Rotating group AMIDE by    -172.7020492141079     
 GROUPROTATION> Rotating group CH2CH32 by    -6.572374648353430     
 GROUPROTATION> Rotating group O2CH2CH3 by    -71.08448376464696     
Qu        521 E=      -83.0337914592 steps=  220 RMS= 0.66026E-04 Markov E=    -84.53591452     t=       73.4
 GROUPROTATION> Rotating group NH2 by    -152.1561853864788     
Qu        522 E=      -83.4396796079 steps=  202 RMS= 0.64954E-04 Markov E=    -84.53591452     t=       73.5
 GROUPROTATION> Rotating group NH2 by    -130.7030697225556     
 GROUPROTATION> Rotating group O2CH2CH3 by    -69.76059657554714     
Qu        523 E=      -84.0925090508 steps=  232 RMS= 0.90237E-04 Markov E=    -84.53591452     t=       73.6
 GROUPROTATION> Rotating group AMIDE by    -131.0790962363809     
 GROUPROTATION> Rotating group O2CH2CH3 by     98.70156645636995     
Qu        524 E=      -84.4207568339 steps=  227 RMS= 0.44014E-04 Markov E=    -84.53591452     t=       73.7
 GROUPROTATION> Rotating group COO by    -91.63908287349233     
 GROUPROTATION> Rotating group AMIDE by     164.0241564046750     
Qu        525 E=      -86.3219392077 steps=  232 RMS= 0.71976E-04 Markov E=    -84.42075683     t=       73.8
 GROUPROTATION> Rotating group COO by    -96.88838244561538     
 GROUPROTATION> Rotating group CH2CH31 by     127.5961481139732     
 GROUPROTATION> Rotating group CH2CH32 by     111.4252239986945     
Qu        526 E=      -85.7975438800 steps=  229 RMS= 0.83657E-04 Markov E=    -86.32193921     t=       74.0
 GROUPROTATION> Rotating group COO by     11.36649505578017     
 GROUPROTATION> Rotating group NH2 by    -170.7199348501097     
 GROUPROTATION> Rotating group AMIDE by     12.44219693112326     
 GROUPROTATION> Rotating group CH2CH32 by    -179.8361366740919     
Qu        527 E=      -82.7334462757 steps=  238 RMS= 0.67853E-04 Markov E=    -86.32193921     t=       74.1
 GROUPROTATION> Rotating group COO by    -89.86517091093221     
 GROUPROTATION> Rotating group CH2CH32 by    -115.6706579312910     
 GROUPROTATION> Rotating group 2CH2CH3 by    -158.4538711044455     
Qu        528 E=      -82.0395179203 steps=  266 RMS= 0.78503E-04 Markov E=    -86.32193921     t=       74.3
 GROUPROTATION> Rotating group AMIDE by     66.88982834259831     
 GROUPROTATION> Rotating group CH2CH31 by     27.77080658594591     
 GROUPROTATION> Rotating group CH2CH32 by     157.2681121415250     
Qu        529 E=      -83.8033479090 steps=  258 RMS= 0.27012E-04 Markov E=    -86.32193921     t=       74.4
 GROUPROTATION> Rotating group COO by    -83.87013019694695     
 GROUPROTATION> Rotating group NH2 by     175.5461788902487     
 GROUPROTATION> Rotating group CH2CH32 by    -176.9006976517348     
Qu        530 E=      -85.7600136991 steps=  245 RMS= 0.36646E-04 Markov E=    -83.80334791     t=       74.5
 GROUPROTATION> Rotating group NH2 by     44.58209365621892     
 GROUPROTATION> Rotating group AMIDE by     108.0762900926401     
 GROUPROTATION> Rotating group CH2CH31 by    -107.7075749278180     
Qu        531 E=      -85.3551426560 steps=  253 RMS= 0.59769E-04 Markov E=    -85.76001370     t=       74.7
 GROUPROTATION> Rotating group COO by    -179.9571100503713     
 GROUPROTATION> Rotating group CH2CH32 by     128.7428538723104     
Qu        532 E=      -83.2103519681 steps=  221 RMS= 0.34551E-04 Markov E=    -85.76001370     t=       74.8
 GROUPROTATION> Rotating group NH2 by    -10.21977179732449     
 GROUPROTATION> Rotating group O2CH2CH3 by    -18.32825159574732     
Qu        533 E=      -85.7600136988 steps=  227 RMS= 0.38226E-04 Markov E=    -85.76001370     t=       74.9
 GROUPROTATION> Rotating group COO by     162.8336984915640     
 GROUPROTATION> Rotating group NH2 by     143.6187223744060     
Qu        534 E=      -85.2972846515 steps=  232 RMS= 0.57585E-04 Markov E=    -85.76001370     t=       75.1
 GROUPROTATION> Rotating group COO by    -129.4497604119043     
 GROUPROTATION> Rotating group CH2CH31 by     146.1069980553118     
 GROUPROTATION> Rotating group CH2CH32 by    -29.60733917696859     
Qu        535 E=      -83.5375739415 steps=  237 RMS= 0.35714E-04 Markov E=    -85.29728465     t=       75.2
 GROUPROTATION> Rotating group COO by     69.61725537836553     
 GROUPROTATION> Rotating group CH2CH31 by     117.0333371289210     
Qu        536 E=      -83.5391347293 steps=  252 RMS= 0.85782E-04 Markov E=    -85.29728465     t=       75.3
 GROUPROTATION> Rotating group NH2 by    -75.78538134047425     
 GROUPROTATION> Rotating group CH2CH31 by     48.07943405506096     
Qu        537 E=      -85.7623422714 steps=  221 RMS= 0.78768E-04 Markov E=    -85.29728465     t=       75.5
 GROUPROTATION> Rotating group COO by    -79.79274946635421     
 GROUPROTATION> Rotating group AMIDE by    -10.68599411998511     
 GROUPROTATION> Rotating group CH2CH32 by     51.16679217568971     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.83740991890847     
Qu        538 E=      -85.7623429298 steps=  255 RMS= 0.98240E-04 Markov E=    -85.76234227     t=       75.6
 GROUPROTATION> Rotating group NH2 by    -129.3108655751882     
 GROUPROTATION> Rotating group AMIDE by    -105.7936450004024     
Qu        539 E=      -84.4207568331 steps=  253 RMS= 0.83135E-04 Markov E=    -85.76234293     t=       75.8
 GROUPROTATION> Rotating group AMIDE by    -63.24336097430494     
 GROUPROTATION> Rotating group CH2CH32 by     76.34074003451403     
 GROUPROTATION> Rotating group 2CH2CH3 by     135.5677930549822     
Qu        540 E=      -80.8998659712 steps=  248 RMS= 0.77766E-04 Markov E=    -84.42075683     t=       75.9
 GROUPROTATION> Rotating group NH2 by    -67.71540485762723     
 GROUPROTATION> Rotating group AMIDE by     142.9620067219859     
 GROUPROTATION> Rotating group CH2CH32 by    -9.343571427297457     
Qu        541 E=      -82.0668220743 steps=  269 RMS= 0.30866E-04 Markov E=    -80.89986597     t=       76.0
 GROUPROTATION> Rotating group COO by     18.31476745680330     
 GROUPROTATION> Rotating group CH2CH31 by     86.24276280211571     
 GROUPROTATION> Rotating group 2CH2CH3 by    -179.3987079099042     
 GROUPROTATION> Rotating group O2CH2CH3 by     47.07435719473903     
Qu        542 E=      -81.0689972645 steps=  324 RMS= 0.69406E-04 Markov E=    -82.06682207     t=       76.2
 GROUPROTATION> Rotating group COO by     163.9664707265084     
 GROUPROTATION> Rotating group NH2 by    -90.09680249437285     
 GROUPROTATION> Rotating group AMIDE by     59.12533750005878     
 GROUPROTATION> Rotating group CH2CH31 by     144.2549625629824     
 GROUPROTATION> Rotating group 2CH2CH3 by     95.27258279039259     
Qu        543 E=      -86.0214033165 steps=  242 RMS= 0.80881E-04 Markov E=    -81.06899726     t=       76.4
 GROUPROTATION> Rotating group AMIDE by    -141.5885959655019     
 GROUPROTATION> Rotating group 2CH2CH3 by     86.25506006408514     
 GROUPROTATION> Rotating group O2CH2CH3 by     21.18469620173587     
Qu        544 E=      -83.2351081611 steps=  268 RMS= 0.90490E-04 Markov E=    -86.02140332     t=       76.5
 GROUPROTATION> Rotating group COO by     66.25517003761179     
 GROUPROTATION> Rotating group NH2 by    -63.96915230920585     
 GROUPROTATION> Rotating group CH2CH31 by     36.28846309730898     
Qu        545 E=      -86.4525030586 steps=  240 RMS= 0.62979E-04 Markov E=    -86.02140332     t=       76.7
 GROUPROTATION> Rotating group COO by     140.2505151942499     
 GROUPROTATION> Rotating group CH2CH31 by     119.6083276770887     
 GROUPROTATION> Rotating group CH2CH32 by     19.24500239342216     
Qu        546 E=      -86.6421547690 steps=  220 RMS= 0.55196E-04 Markov E=    -86.45250306     t=       76.8
 GROUPROTATION> Rotating group NH2 by    -6.197560267874644     
 GROUPROTATION> Rotating group AMIDE by     64.82420224039583     
Qu        547 E=      -86.6421547688 steps=  234 RMS= 0.73445E-04 Markov E=    -86.64215477     t=       76.9
 GROUPROTATION> Rotating group COO by    -133.8363904239543     
 GROUPROTATION> Rotating group NH2 by     105.2075632940211     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.3436265564719     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.4121297133876     
Qu        548 E=      -80.0076622181 steps=  272 RMS= 0.63443E-04 Markov E=    -86.64215477     t=       77.1
 GROUPROTATION> Rotating group COO by    -58.97983318472998     
 GROUPROTATION> Rotating group CH2CH31 by    -165.7163074877299     
Qu        549 E=      -86.4519657034 steps=  248 RMS= 0.91502E-04 Markov E=    -86.64215477     t=       77.2
 GROUPROTATION> Rotating group COO by    -104.6491378133124     
 GROUPROTATION> Rotating group AMIDE by    -118.9720822174845     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.61018962005906     
Qu        550 E=      -84.5882154917 steps=  260 RMS= 0.62308E-04 Markov E=    -86.45196570     t=       77.3
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     35.30223090176756     
 GROUPROTATION> Rotating group AMIDE by     127.4146354270387     
 GROUPROTATION> Rotating group CH2CH32 by    -149.3754581491349     
Qu        551 E=      -85.7945117237 steps=  226 RMS= 0.93525E-04 Markov E=    -84.58821549     t=       77.5
 GROUPROTATION> Rotating group COO by     96.78118752987058     
 GROUPROTATION> Rotating group NH2 by    -22.32445718314946     
 GROUPROTATION> Rotating group CH2CH32 by    -167.2766691228493     
Qu        552 E=      -83.9916981078 steps=  231 RMS= 0.89210E-04 Markov E=    -85.79451172     t=       77.6
 GROUPROTATION> Rotating group COO by     179.8192517616864     
 GROUPROTATION> Rotating group NH2 by    -4.863368755411130     
 GROUPROTATION> Rotating group CH2CH31 by    -74.34184450392189     
Qu        553 E=      -83.8060434133 steps=  229 RMS= 0.60114E-04 Markov E=    -85.79451172     t=       77.7
 GROUPROTATION> Rotating group COO by     165.9972062315855     
 GROUPROTATION> Rotating group CH2CH31 by     154.2686722932028     
Qu        554 E=      -85.8742427584 steps=  258 RMS= 0.94434E-04 Markov E=    -85.79451172     t=       77.9
 GROUPROTATION> Rotating group NH2 by    -149.7384250050137     
 GROUPROTATION> Rotating group CH2CH32 by     77.25520909492685     
 GROUPROTATION> Rotating group 2CH2CH3 by     16.53941604457635     
Qu        555 E=      -85.8252156572 steps=  221 RMS= 0.75460E-04 Markov E=    -85.87424276     t=       78.0
 GROUPROTATION> Rotating group COO by    -112.6308733440437     
 GROUPROTATION> Rotating group AMIDE by     75.86132120855490     
 GROUPROTATION> Rotating group CH2CH31 by    -65.42907808852179     
 GROUPROTATION> Rotating group CH2CH32 by    -168.9082241119770     
 GROUPROTATION> Rotating group O2CH2CH3 by    -159.9652180766164     
Qu        556 E=      -80.9004663451 steps=  281 RMS= 0.60421E-04 Markov E=    -85.82521566     t=       78.1
 GROUPROTATION> Rotating group NH2 by     35.91938314889811     
 GROUPROTATION> Rotating group CH2CH31 by     121.1199888995302     
Qu        557 E=      -86.0528394584 steps=  235 RMS= 0.71942E-04 Markov E=    -85.82521566     t=       78.3
 GROUPROTATION> Rotating group COO by     49.93378319538177     
 GROUPROTATION> Rotating group NH2 by     27.51813230880433     
 GROUPROTATION> Rotating group CH2CH31 by     117.2799917035999     
 GROUPROTATION> Rotating group CH2CH32 by    -57.00773407668328     
Qu        558 E=      -85.6160506173 steps=  243 RMS= 0.73328E-04 Markov E=    -86.05283946     t=       78.4
 GROUPROTATION> Rotating group NH2 by     102.4246701815896     
 GROUPROTATION> Rotating group AMIDE by     145.6724740863193     
 GROUPROTATION> Rotating group CH2CH31 by    -57.60717161902765     
 GROUPROTATION> Rotating group CH2CH32 by    -85.32413626687952     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.6233880455303     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.067402826194815     
Qu        559 E=      -83.8929033743 steps=  325 RMS= 0.65439E-04 Markov E=    -85.61605062     t=       78.6
 GROUPROTATION> Rotating group NH2 by    -24.74012462606935     
 GROUPROTATION> Rotating group CH2CH32 by    -94.86356482874965     
 GROUPROTATION> Rotating group 2CH2CH3 by     51.66021822218080     
Qu        560 E=      -82.4257548165 steps=  258 RMS= 0.89529E-04 Markov E=    -83.89290337     t=       78.8
 GROUPROTATION> Rotating group COO by    -44.36701245808841     
 GROUPROTATION> Rotating group NH2 by     164.2586688693467     
 GROUPROTATION> Rotating group CH2CH32 by    -76.52969511550123     
 GROUPROTATION> Rotating group O2CH2CH3 by     15.40294176173678     
Qu        561 E=      -82.2214493574 steps=  235 RMS= 0.83013E-04 Markov E=    -83.89290337     t=       78.9
 GROUPROTATION> Rotating group 2CH2CH3 by    -163.3210940367881     
 GROUPROTATION> Rotating group O2CH2CH3 by    -79.00022946841391     
Qu        562 E=      -79.1325270609 steps=  323 RMS= 0.61185E-04 Markov E=    -83.89290337     t=       79.1
 GROUPROTATION> Rotating group COO by    -116.5300249548437     
 GROUPROTATION> Rotating group NH2 by    -72.02568666581004     
 GROUPROTATION> Rotating group AMIDE by    -76.16118900864367     
 GROUPROTATION> Rotating group CH2CH31 by     48.76561527513928     
Qu        563 E=      -84.9090825038 steps=  269 RMS= 0.37979E-04 Markov E=    -83.89290337     t=       79.2
 GROUPROTATION> Rotating group COO by     74.33432036869638     
 GROUPROTATION> Rotating group CH2CH31 by     68.90828214021825     
 GROUPROTATION> Rotating group CH2CH32 by     58.25255336884628     
Qu        564 E=      -85.0423834638 steps=  276 RMS= 0.42816E-04 Markov E=    -84.90908250     t=       79.4
 GROUPROTATION> Rotating group 2CH2CH3 by     55.51897504095901     
 GROUPROTATION> Rotating group O2CH2CH3 by    -140.9511336654071     
Qu        565 E=      -84.1809572343 steps=  224 RMS= 0.60339E-04 Markov E=    -85.04238346     t=       79.5
 GROUPROTATION> Rotating group COO by     59.57724061600433     
 GROUPROTATION> Rotating group NH2 by    -172.1414777794571     
 GROUPROTATION> Rotating group CH2CH32 by     165.1735193771492     
Qu        566 E=      -86.1954844783 steps=  228 RMS= 0.49258E-04 Markov E=    -85.04238346     t=       79.6
 GROUPROTATION> Rotating group COO by     153.6947230488313     
 GROUPROTATION> Rotating group AMIDE by    -150.6483024749522     
 GROUPROTATION> Rotating group CH2CH31 by     57.00369667142057     
 GROUPROTATION> Rotating group CH2CH32 by     162.5341590331261     
 GROUPROTATION> Rotating group 2CH2CH3 by     1.696828711370966     
 GROUPROTATION> Rotating group O2CH2CH3 by     15.31810238254927     
Qu        567 E=      -83.5003410107 steps=  229 RMS= 0.78605E-04 Markov E=    -86.19548448     t=       79.8
 GROUPROTATION> Rotating group NH2 by    -69.95197682113613     
 GROUPROTATION> Rotating group 2CH2CH3 by    -72.17018881898692     
Qu        568 E=      -85.0434258310 steps=  266 RMS= 0.46247E-04 Markov E=    -86.19548448     t=       79.9
 GROUPROTATION> Rotating group COO by     178.4089544321589     
 GROUPROTATION> Rotating group CH2CH32 by     44.59058118985667     
 GROUPROTATION> Rotating group 2CH2CH3 by    -9.353455080712276     
Qu        569 E=      -86.1913989276 steps=  223 RMS= 0.54454E-04 Markov E=    -86.19548448     t=       80.0
 GROUPROTATION> Rotating group NH2 by    -69.64553722327634     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.73994377645206     
Qu        570 E=      -85.0442150224 steps=  273 RMS= 0.87040E-04 Markov E=    -86.19139893     t=       80.2
 GROUPROTATION> Rotating group NH2 by     94.15809669561389     
 GROUPROTATION> Rotating group CH2CH31 by    -138.9493958052321     
 GROUPROTATION> Rotating group CH2CH32 by    -110.4899485657460     
Qu        571 E=      -85.3240130581 steps=  234 RMS= 0.87824E-04 Markov E=    -85.04421502     t=       80.3
 GROUPROTATION> Rotating group COO by     58.88492717961403     
Qu        572 E=      -85.3240110620 steps=  199 RMS= 0.94277E-04 Markov E=    -85.32401306     t=       80.4
 GROUPROTATION> Rotating group COO by     18.48340279766081     
 GROUPROTATION> Rotating group NH2 by     39.58853784534877     
 GROUPROTATION> Rotating group CH2CH32 by     63.79642596735182     
 GROUPROTATION> Rotating group 2CH2CH3 by     93.90793157418797     
Qu        573 E=      -85.0495893451 steps=  270 RMS= 0.83828E-04 Markov E=    -85.32401106     t=       80.6
Qu        574 E=      -85.0495893451 steps=    0 RMS= 0.83828E-04 Markov E=    -85.04958935     t=       80.6
 GROUPROTATION> Rotating group COO by     71.88588349914575     
 GROUPROTATION> Rotating group CH2CH31 by    -168.3110534545565     
 GROUPROTATION> Rotating group CH2CH32 by    -9.371931505601534     
Qu        575 E=      -84.6120637142 steps=  226 RMS= 0.86396E-04 Markov E=    -85.04958935     t=       80.7
 GROUPROTATION> Rotating group COO by    -2.849097667390694     
 GROUPROTATION> Rotating group NH2 by     41.44402461177435     
 GROUPROTATION> Rotating group AMIDE by    -161.2585264180383     
 GROUPROTATION> Rotating group O2CH2CH3 by     49.47267297077315     
Qu        576 E=      -82.9861203844 steps=  255 RMS= 0.75340E-04 Markov E=    -84.61206371     t=       80.8
 GROUPROTATION> Rotating group NH2 by     26.66578587684351     
Qu        577 E=      -82.9861203331 steps=  192 RMS= 0.60655E-04 Markov E=    -82.98612038     t=       80.9
 GROUPROTATION> Rotating group COO by     148.5713878437835     
 GROUPROTATION> Rotating group AMIDE by    -103.1446211147079     
Qu        578 E=      -84.6102574759 steps=  271 RMS= 0.61041E-04 Markov E=    -82.98612033     t=       81.1
 GROUPROTATION> Rotating group NH2 by    -114.8074317455572     
Qu        579 E=      -85.3020047280 steps=  194 RMS= 0.67232E-04 Markov E=    -84.61025748     t=       81.2
 GROUPROTATION> Rotating group NH2 by    -78.89407048850703     
 GROUPROTATION> Rotating group 2CH2CH3 by    -47.00696466176922     
 GROUPROTATION> Rotating group O2CH2CH3 by    -86.53696068560347     
Qu        580 E=      -86.0850058351 steps=  227 RMS= 0.33781E-04 Markov E=    -85.30200473     t=       81.3
 GROUPROTATION> Rotating group COO by    -165.9002539229963     
 GROUPROTATION> Rotating group CH2CH31 by    -30.47803697556763     
 GROUPROTATION> Rotating group CH2CH32 by    -141.3869094492690     
Qu        581 E=      -82.9432053626 steps=  255 RMS= 0.81714E-04 Markov E=    -86.08500584     t=       81.5
 GROUPROTATION> Rotating group COO by     31.34825227738355     
 GROUPROTATION> Rotating group NH2 by    -68.47061016422438     
 GROUPROTATION> Rotating group AMIDE by    -31.77840651582871     
 GROUPROTATION> Rotating group CH2CH31 by    -138.1163749262893     
 GROUPROTATION> Rotating group O2CH2CH3 by     124.3126249809174     
Qu        582 E=      -85.3639023572 steps=  272 RMS= 0.51394E-04 Markov E=    -86.08500584     t=       81.6
 GROUPROTATION> Rotating group COO by     173.1838443460693     
 GROUPROTATION> Rotating group NH2 by     171.8210391142485     
Qu        583 E=      -85.2481549661 steps=  203 RMS= 0.40520E-04 Markov E=    -85.36390236     t=       81.7
 GROUPROTATION> Rotating group COO by     29.14994705139242     
 GROUPROTATION> Rotating group NH2 by     5.395101925055767     
 GROUPROTATION> Rotating group CH2CH32 by     34.49466198562847     
 GROUPROTATION> Rotating group 2CH2CH3 by     24.95415451536635     
Qu        584 E=      -83.9436924930 steps=  234 RMS= 0.48398E-04 Markov E=    -85.24815497     t=       81.9
 GROUPROTATION> Rotating group COO by     64.47300225678744     
 GROUPROTATION> Rotating group NH2 by    -179.4218622747658     
 GROUPROTATION> Rotating group AMIDE by    -104.3710292370803     
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.93518612114453     
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.70543095674600     
Qu        585 E=      -84.2390521229 steps=  280 RMS= 0.38595E-04 Markov E=    -85.24815497     t=       82.0
 GROUPROTATION> Rotating group CH2CH31 by    -21.56012553739735     
Qu        586 E=      -85.2481549485 steps=  202 RMS= 0.78958E-04 Markov E=    -85.24815497     t=       82.1
 GROUPROTATION> Rotating group COO by     31.70494242242205     
 GROUPROTATION> Rotating group AMIDE by    -54.75574333651702     
 GROUPROTATION> Rotating group 2CH2CH3 by     136.4258037083261     
Qu        587 E=      -82.8422062899 steps=  246 RMS= 0.62345E-04 Markov E=    -85.24815495     t=       82.3
 GROUPROTATION> Rotating group AMIDE by    -70.24449385254245     
Qu        588 E=      -82.8422062533 steps=  245 RMS= 0.62841E-04 Markov E=    -82.84220629     t=       82.4
 GROUPROTATION> Rotating group COO by    -98.54792662939340     
 GROUPROTATION> Rotating group NH2 by     37.43540284961151     
 GROUPROTATION> Rotating group 2CH2CH3 by     164.5510232198928     
Qu        589 E=      -85.8298782507 steps=  250 RMS= 0.96235E-04 Markov E=    -82.84220625     t=       82.6
 GROUPROTATION> Rotating group NH2 by    -169.4868982303007     
 GROUPROTATION> Rotating group CH2CH31 by     159.9637546105608     
 GROUPROTATION> Rotating group 2CH2CH3 by     70.47674908321673     
Qu        590 E=      -84.6166442881 steps=  267 RMS= 0.80034E-04 Markov E=    -85.82987825     t=       82.7
 GROUPROTATION> Rotating group COO by     134.8399867678341     
 GROUPROTATION> Rotating group AMIDE by   -0.7755552154717194     
 GROUPROTATION> Rotating group CH2CH31 by    -151.3319617658492     
 GROUPROTATION> Rotating group CH2CH32 by    -30.98074300157570     
 GROUPROTATION> Rotating group 2CH2CH3 by     172.6032233531815     
Qu        591 E=      -83.0331647825 steps=  290 RMS= 0.61518E-04 Markov E=    -84.61664429     t=       82.9
 GROUPROTATION> Rotating group NH2 by    -163.2216032574742     
Qu        592 E=      -83.8079690682 steps=  205 RMS= 0.40111E-04 Markov E=    -83.03316478     t=       83.0
 GROUPROTATION> Rotating group COO by    -34.54040601735931     
Qu        593 E=      -83.8079690643 steps=  205 RMS= 0.81889E-04 Markov E=    -83.80796907     t=       83.1
 GROUPROTATION> Rotating group NH2 by    -119.3281451401431     
Qu        594 E=      -82.8422062624 steps=  181 RMS= 0.68154E-04 Markov E=    -83.80796906     t=       83.2
 GROUPROTATION> Rotating group COO by    -99.02176488633781     
 GROUPROTATION> Rotating group NH2 by    -35.12575244171084     
 GROUPROTATION> Rotating group AMIDE by     172.1921437966129     
 GROUPROTATION> Rotating group 2CH2CH3 by     93.31397289087943     
 GROUPROTATION> Rotating group O2CH2CH3 by    -131.6349303641699     
Qu        595 E=      -80.7938297022 steps=  258 RMS= 0.58829E-04 Markov E=    -83.80796906     t=       83.3
 GROUPROTATION> Rotating group COO by     49.37245620131403     
 GROUPROTATION> Rotating group NH2 by     149.7628078695016     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.64729868100551     
Qu        596 E=      -80.0104908224 steps=  232 RMS= 0.67486E-04 Markov E=    -83.80796906     t=       83.5
 GROUPROTATION> Rotating group AMIDE by    -51.84999420267957     
 GROUPROTATION> Rotating group O2CH2CH3 by     111.0486139987954     
Qu        597 E=      -80.9541016506 steps=  230 RMS= 0.83872E-04 Markov E=    -83.80796906     t=       83.6
 GROUPROTATION> Rotating group NH2 by    -121.4570366241094     
 GROUPROTATION> Rotating group AMIDE by     107.0768216230076     
Qu        598 E=      -82.8513342185 steps=  243 RMS= 0.82289E-04 Markov E=    -83.80796906     t=       83.7
 GROUPROTATION> Rotating group COO by     29.67885346858011     
 GROUPROTATION> Rotating group NH2 by     95.60965441324353     
 GROUPROTATION> Rotating group AMIDE by    -172.9771269593752     
 GROUPROTATION> Rotating group 2CH2CH3 by    -38.14476682917810     
Qu        599 E=      -81.7638294605 steps=  235 RMS= 0.63240E-04 Markov E=    -83.80796906     t=       83.9
 GROUPROTATION> Rotating group COO by     27.34497091734892     
 GROUPROTATION> Rotating group NH2 by    -146.5758982308234     
 GROUPROTATION> Rotating group CH2CH31 by    -66.15113780644461     
Qu        600 E=      -82.7999136343 steps=  211 RMS= 0.41149E-04 Markov E=    -83.80796906     t=       84.0
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by     92.61810258290214     
Qu        601 E=      -83.7694052704 steps=  205 RMS= 0.35094E-04 Markov E=    -82.79991363     t=       84.1
 GROUPROTATION> Rotating group COO by     68.10099844760013     
 GROUPROTATION> Rotating group NH2 by     58.61874265929946     
 GROUPROTATION> Rotating group O2CH2CH3 by    -37.57411400958524     
Qu        602 E=      -83.7694053126 steps=  260 RMS= 0.78587E-04 Markov E=    -83.76940527     t=       84.3
 GROUPROTATION> Rotating group COO by    -111.0495495306683     
 GROUPROTATION> Rotating group AMIDE by    -85.73773520120076     
 GROUPROTATION> Rotating group CH2CH32 by    -124.8524812902105     
 GROUPROTATION> Rotating group O2CH2CH3 by     17.88256736090358     
Qu        603 E=      -79.1307141862 steps=  260 RMS= 0.49001E-04 Markov E=    -83.76940531     t=       84.4
 GROUPROTATION> Rotating group CH2CH31 by    -81.67151347722054     
 GROUPROTATION> Rotating group O2CH2CH3 by     156.0239992716148     
Qu        604 E=      -74.5512725707 steps=  219 RMS= 0.87331E-04 Markov E=    -83.76940531     t=       84.5
 GROUPROTATION> Rotating group NH2 by     3.369727017866317     
 GROUPROTATION> Rotating group AMIDE by     112.4854206535601     
 GROUPROTATION> Rotating group CH2CH31 by     125.8269215227069     
 GROUPROTATION> Rotating group CH2CH32 by     159.7053881730197     
Qu        605 E=      -83.7267603846 steps=  244 RMS= 0.88230E-04 Markov E=    -83.76940531     t=       84.7
 GROUPROTATION> Rotating group COO by     136.7405015795928     
 GROUPROTATION> Rotating group NH2 by    -4.338004033489025     
 GROUPROTATION> Rotating group CH2CH31 by     57.47298528878913     
 GROUPROTATION> Rotating group CH2CH32 by     53.27165131029245     
Qu        606 E=      -83.7274435179 steps=  262 RMS= 0.99556E-04 Markov E=    -83.72676038     t=       84.8
 GROUPROTATION> Rotating group COO by    -77.48291290016171     
 GROUPROTATION> Rotating group NH2 by     34.88294708957827     
 GROUPROTATION> Rotating group AMIDE by     87.10225562393286     
 GROUPROTATION> Rotating group CH2CH31 by    -57.49329384284405     
 GROUPROTATION> Rotating group CH2CH32 by     101.3615134361619     
 GROUPROTATION> Rotating group 2CH2CH3 by     129.3604277346707     
Qu        607 E=      -85.7541747685 steps=  257 RMS= 0.74627E-04 Markov E=    -83.72744352     t=       85.0
 GROUPROTATION> Rotating group AMIDE by     176.1251025958277     
Qu        608 E=      -83.8855363342 steps=  216 RMS= 0.78422E-04 Markov E=    -85.75417477     t=       85.1
 GROUPROTATION> Rotating group NH2 by    -161.3118566302206     
 GROUPROTATION> Rotating group AMIDE by     135.5602726889004     
Qu        609 E=      -82.8846052481 steps=  237 RMS= 0.89910E-04 Markov E=    -85.75417477     t=       85.2
 GROUPROTATION> Rotating group COO by     45.84518648563136     
 GROUPROTATION> Rotating group NH2 by    -9.144083385165924     
Qu        610 E=      -85.7541743968 steps=  214 RMS= 0.36998E-04 Markov E=    -85.75417477     t=       85.3
 GROUPROTATION> Rotating group NH2 by     178.9380380209408     
 GROUPROTATION> Rotating group O2CH2CH3 by     84.72979995240016     
Qu        611 E=      -85.2131168689 steps=  261 RMS= 0.74426E-04 Markov E=    -85.75417440     t=       85.5
 GROUPROTATION> Rotating group AMIDE by     131.0326152179929     
 GROUPROTATION> Rotating group CH2CH32 by     114.0083106952799     
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.42273393459244     
Qu        612 E=      -83.2148828135 steps=  247 RMS= 0.37089E-04 Markov E=    -85.21311687     t=       85.6
 GROUPROTATION> Rotating group AMIDE by    -103.6989478465817     
Qu        613 E=      -83.2343138481 steps=  265 RMS= 0.81117E-04 Markov E=    -85.21311687     t=       85.8
 GROUPROTATION> Rotating group NH2 by    -128.3515323768023     
 GROUPROTATION> Rotating group AMIDE by     111.3349770538996     
Qu        614 E=      -83.4489790291 steps=  248 RMS= 0.44728E-04 Markov E=    -85.21311687     t=       85.9
 GROUPROTATION> Rotating group NH2 by    -47.50121447772714     
 GROUPROTATION> Rotating group AMIDE by     56.42637277658483     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.5016919929145     
Qu        615 E=      -83.8855365207 steps=  285 RMS= 0.70907E-04 Markov E=    -83.44897903     t=       86.1
 GROUPROTATION> Rotating group COO by    -62.49656780335728     
 GROUPROTATION> Rotating group O2CH2CH3 by    -109.4562692557119     
Qu        616 E=      -81.8170072588 steps=  220 RMS= 0.90414E-04 Markov E=    -83.88553652     t=       86.2
 GROUPROTATION> Rotating group COO by     179.4751216144602     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.334907109522879     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.37697593575214     
Qu        617 E=      -83.8883458502 steps=  283 RMS= 0.57552E-04 Markov E=    -83.88553652     t=       86.4
 GROUPROTATION> Rotating group COO by    -70.17717901368019     
 GROUPROTATION> Rotating group NH2 by     178.6944587782561     
 GROUPROTATION> Rotating group CH2CH32 by    -8.278311499451847     
 GROUPROTATION> Rotating group O2CH2CH3 by     127.6675352808305     
Qu        618 E=      -83.2357488227 steps=  268 RMS= 0.39304E-04 Markov E=    -83.88834585     t=       86.5
 GROUPROTATION> Rotating group COO by     123.0575013331833     
 GROUPROTATION> Rotating group NH2 by     71.52211895673300     
 GROUPROTATION> Rotating group AMIDE by     29.05760525462777     
 GROUPROTATION> Rotating group 2CH2CH3 by     67.22188068124954     
Qu        619 E=      -83.6668396820 steps=  297 RMS= 0.64841E-04 Markov E=    -83.88834585     t=       86.7
 GROUPROTATION> Rotating group NH2 by     31.18828665218687     
 GROUPROTATION> Rotating group CH2CH31 by     18.82597243645506     
Qu        620 E=      -83.6668396828 steps=  217 RMS= 0.14714E-04 Markov E=    -83.66683968     t=       86.8
 GROUPROTATION> Rotating group NH2 by     119.8459030628873     
 GROUPROTATION> Rotating group CH2CH31 by     21.82179295999546     
 GROUPROTATION> Rotating group CH2CH32 by     93.71113065434209     
 GROUPROTATION> Rotating group 2CH2CH3 by    -66.83269848040065     
Qu        621 E=      -83.5957201124 steps=  277 RMS= 0.80298E-04 Markov E=    -83.66683968     t=       87.0
 GROUPROTATION> Rotating group COO by     85.75714842568372     
 GROUPROTATION> Rotating group 2CH2CH3 by    -22.18112530174073     
 GROUPROTATION> Rotating group O2CH2CH3 by    -99.84582486332579     
Qu        622 E=      -81.7665313210 steps=  249 RMS= 0.81784E-04 Markov E=    -83.66683968     t=       87.1
 GROUPROTATION> Rotating group NH2 by    -2.266043617568094     
Qu        623 E=      -83.6668395105 steps=  136 RMS= 0.97807E-04 Markov E=    -83.66683968     t=       87.2
 GROUPROTATION> Rotating group AMIDE by     71.54698141539052     
Qu        624 E=      -83.6668395030 steps=  236 RMS= 0.79386E-04 Markov E=    -83.66683951     t=       87.3
Qu        625 E=      -83.6668395030 steps=    0 RMS= 0.79386E-04 Markov E=    -83.66683950     t=       87.3
 GROUPROTATION> Rotating group CH2CH31 by    -30.53720142499506     
Qu        626 E=      -83.6668396821 steps=  218 RMS= 0.48992E-04 Markov E=    -83.66683950     t=       87.4
 GROUPROTATION> Rotating group COO by    -128.0795815882246     
 GROUPROTATION> Rotating group NH2 by     126.2278435234563     
 GROUPROTATION> Rotating group CH2CH31 by    -106.5819773934018     
 GROUPROTATION> Rotating group CH2CH32 by     178.6946187988329     
Qu        627 E=      -84.2183154431 steps=  223 RMS= 0.79955E-04 Markov E=    -83.66683968     t=       87.5
 GROUPROTATION> Rotating group COO by    -97.69601986478172     
 GROUPROTATION> Rotating group NH2 by    -166.6941859401129     
 GROUPROTATION> Rotating group CH2CH32 by     71.71833885422257     
Qu        628 E=      -84.1916584539 steps=  242 RMS= 0.19623E-04 Markov E=    -84.21831544     t=       87.7
 GROUPROTATION> Rotating group COO by     113.2946308426566     
 GROUPROTATION> Rotating group NH2 by     137.1576951334511     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.9313419464620     
Qu        629 E=      -82.2604231066 steps=  287 RMS= 0.56722E-04 Markov E=    -84.19165845     t=       87.8
 GROUPROTATION> Rotating group COO by     30.17474644946024     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.8512678547561     
 GROUPROTATION> Rotating group O2CH2CH3 by    -76.15737389551872     
Qu        630 E=      -83.4154027395 steps=  242 RMS= 0.54087E-04 Markov E=    -82.26042311     t=       88.0
 GROUPROTATION> Rotating group NH2 by     107.8467730395818     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.5355697612452     
 GROUPROTATION> Rotating group O2CH2CH3 by     167.7640095070672     
Qu        631 E=      -79.9912642954 steps=  359 RMS= 0.97405E-04 Markov E=    -83.41540274     t=       88.2
 GROUPROTATION> Rotating group COO by    -1.097060916699597     
 GROUPROTATION> Rotating group AMIDE by    -109.6204147466226     
Qu        632 E=      -85.2938473266 steps=  255 RMS= 0.84610E-04 Markov E=    -83.41540274     t=       88.3
 GROUPROTATION> Rotating group NH2 by    -81.23412018947090     
 GROUPROTATION> Rotating group AMIDE by     32.23783925556041     
 GROUPROTATION> Rotating group 2CH2CH3 by     14.45241923933704     
 GROUPROTATION> Rotating group O2CH2CH3 by     164.3089366377673     
Qu        633 E=      -83.6676751504 steps=  397 RMS= 0.99663E-04 Markov E=    -85.29384733     t=       88.6
 GROUPROTATION> Rotating group COO by    -173.1801475883575     
 GROUPROTATION> Rotating group NH2 by    -73.09818275900079     
 GROUPROTATION> Rotating group 2CH2CH3 by     72.16861847267097     
Qu        634 E=      -82.8327420599 steps=  225 RMS= 0.34528E-04 Markov E=    -83.66767515     t=       88.7
 GROUPROTATION> Rotating group COO by     54.10934529431858     
 GROUPROTATION> Rotating group AMIDE by    -76.41046080096190     
 GROUPROTATION> Rotating group CH2CH31 by     125.8829904359135     
 GROUPROTATION> Rotating group CH2CH32 by    -148.1938475173573     
Qu        635 E=      -86.5095268838 steps=  333 RMS= 0.59563E-04 Markov E=    -82.83274206     t=       88.9
 GROUPROTATION> Rotating group COO by     28.17719968008241     
 GROUPROTATION> Rotating group NH2 by    -110.3058266794618     
Qu        636 E=      -85.4828351307 steps=  207 RMS= 0.99140E-04 Markov E=    -86.50952688     t=       89.0
 GROUPROTATION> Rotating group CH2CH31 by     95.89937293796902     
 GROUPROTATION> Rotating group CH2CH32 by     172.4463062850265     
Qu        637 E=      -85.0184212678 steps=  247 RMS= 0.65209E-04 Markov E=    -85.48283513     t=       89.2
 GROUPROTATION> Rotating group NH2 by    -171.7582327937464     
 GROUPROTATION> Rotating group AMIDE by     50.55587358491978     
 GROUPROTATION> Rotating group CH2CH31 by    -155.0318771375284     
 GROUPROTATION> Rotating group O2CH2CH3 by     96.39906113621220     
Qu        638 E=      -84.6166442982 steps=  292 RMS= 0.66952E-04 Markov E=    -85.48283513     t=       89.3
 GROUPROTATION> Rotating group CH2CH31 by    -46.86252686865875     
 GROUPROTATION> Rotating group CH2CH32 by     45.81304031959835     
Qu        639 E=      -85.6444455330 steps=  268 RMS= 0.76746E-04 Markov E=    -85.48283513     t=       89.5
 GROUPROTATION> Rotating group COO by    -61.23754973140863     
 GROUPROTATION> Rotating group 2CH2CH3 by     87.20340745617911     
 GROUPROTATION> Rotating group O2CH2CH3 by    -10.94714399864614     
Qu        640 E=      -84.6966561472 steps=  296 RMS= 0.64877E-04 Markov E=    -85.64444553     t=       89.7
 GROUPROTATION> Rotating group COO by     42.72312590725713     
 GROUPROTATION> Rotating group AMIDE by     1.474388413036598     
Qu        641 E=      -84.6966559872 steps=  212 RMS= 0.68842E-04 Markov E=    -84.69665615     t=       89.8
 GROUPROTATION> Rotating group COO by    -84.89459751381534     
 GROUPROTATION> Rotating group NH2 by     38.53796850786365     
Qu        642 E=      -84.6966561288 steps=  229 RMS= 0.75690E-04 Markov E=    -84.69665599     t=       89.9
 GROUPROTATION> Rotating group CH2CH31 by     8.164785886627062     
 GROUPROTATION> Rotating group CH2CH32 by    -79.11420223504082     
Qu        643 E=      -84.7871259504 steps=  239 RMS= 0.74298E-04 Markov E=    -84.69665613     t=       90.0
 GROUPROTATION> Rotating group COO by    -6.564929301286160     
 GROUPROTATION> Rotating group 2CH2CH3 by     128.1463303916463     
 GROUPROTATION> Rotating group O2CH2CH3 by     135.7513933424480     
Qu        644 E=      -76.7243442703 steps=  222 RMS= 0.81204E-04 Markov E=    -84.78712595     t=       90.2
 GROUPROTATION> Rotating group CH2CH31 by    -118.6785191761536     
Qu        645 E=      -82.0987997615 steps=  258 RMS= 0.56466E-04 Markov E=    -84.78712595     t=       90.3
 GROUPROTATION> Rotating group COO by    -170.8033045487567     
 GROUPROTATION> Rotating group AMIDE by    -90.28852766098079     
 GROUPROTATION> Rotating group CH2CH31 by    -82.07378954469037     
 GROUPROTATION> Rotating group O2CH2CH3 by     24.49806148488276     
Qu        646 E=      -82.0138478587 steps=  281 RMS= 0.48180E-04 Markov E=    -84.78712595     t=       90.5
 GROUPROTATION> Rotating group COO by     119.3597613997042     
 GROUPROTATION> Rotating group NH2 by    -78.27464398195799     
 GROUPROTATION> Rotating group AMIDE by     86.19330299834857     
 GROUPROTATION> Rotating group O2CH2CH3 by     42.58284464557986     
Qu        647 E=      -83.0171328916 steps=  253 RMS= 0.77163E-04 Markov E=    -84.78712595     t=       90.6
 GROUPROTATION> Rotating group NH2 by    -46.64539557722473     
 GROUPROTATION> Rotating group CH2CH31 by    -125.4659824222117     
 GROUPROTATION> Rotating group CH2CH32 by    -88.94581216794182     
Qu        648 E=      -84.4466919433 steps=  222 RMS= 0.87906E-04 Markov E=    -84.78712595     t=       90.7
 GROUPROTATION> Rotating group CH2CH31 by     127.7539194136820     
 GROUPROTATION> Rotating group 2CH2CH3 by     151.3570674332764     
Qu        649 E=      -80.7975696082 steps=  279 RMS= 0.69871E-04 Markov E=    -84.78712595     t=       90.9
 GROUPROTATION> Rotating group NH2 by     22.68915862653690     
 GROUPROTATION> Rotating group CH2CH32 by     3.351263605926578     
 GROUPROTATION> Rotating group O2CH2CH3 by     122.1987184611442     
Qu        650 E=      -84.9413408559 steps=  305 RMS= 0.37610E-04 Markov E=    -80.79756961     t=       91.1
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -24.49084888317832     
 GROUPROTATION> Rotating group AMIDE by     1.078155518682760     
Qu        651 E=      -84.9413406545 steps=  210 RMS= 0.98008E-04 Markov E=    -84.94134086     t=       91.2
 GROUPROTATION> Rotating group COO by    -173.0062762413831     
 GROUPROTATION> Rotating group AMIDE by     35.03880019121110     
 GROUPROTATION> Rotating group CH2CH32 by     128.3358651057580     
 GROUPROTATION> Rotating group 2CH2CH3 by    -123.0394313382620     
Qu        652 E=      -82.8398121163 steps=  243 RMS= 0.97708E-04 Markov E=    -84.94134065     t=       91.3
 GROUPROTATION> Rotating group COO by    -45.01541963394362     
 GROUPROTATION> Rotating group NH2 by     57.68990701504490     
 GROUPROTATION> Rotating group AMIDE by     5.982938490391301     
 GROUPROTATION> Rotating group CH2CH32 by    -145.2550399280456     
 GROUPROTATION> Rotating group O2CH2CH3 by    -134.8101859249078     
Qu        653 E=      -83.4105897011 steps=  250 RMS= 0.45377E-04 Markov E=    -84.94134065     t=       91.5
 GROUPROTATION> Rotating group COO by    -155.1378460076619     
 GROUPROTATION> Rotating group AMIDE by    -9.526397561546380     
Qu        654 E=      -83.4111429490 steps=  191 RMS= 0.89948E-04 Markov E=    -83.41058970     t=       91.6
 GROUPROTATION> Rotating group COO by    -63.15000592922459     
 GROUPROTATION> Rotating group NH2 by    -90.43486040541949     
 GROUPROTATION> Rotating group CH2CH31 by     165.5800887651786     
 GROUPROTATION> Rotating group O2CH2CH3 by    -102.0365694797875     
Qu        655 E=      -84.9235738542 steps=  253 RMS= 0.46906E-04 Markov E=    -83.41114295     t=       91.7
 GROUPROTATION> Rotating group NH2 by     91.88070025189407     
 GROUPROTATION> Rotating group AMIDE by    -97.21865511268111     
 GROUPROTATION> Rotating group O2CH2CH3 by    -28.87621399643965     
Qu        656 E=      -84.5953753482 steps=  254 RMS= 0.99234E-04 Markov E=    -84.92357385     t=       91.8
 GROUPROTATION> Rotating group CH2CH32 by    -28.52113765789488     
 GROUPROTATION> Rotating group O2CH2CH3 by    -122.7186275672583     
Qu        657 E=      -83.7449014903 steps=  245 RMS= 0.54078E-04 Markov E=    -84.59537535     t=       92.0
 GROUPROTATION> Rotating group NH2 by     160.7645122146295     
 GROUPROTATION> Rotating group CH2CH31 by     163.5448741179274     
 GROUPROTATION> Rotating group 2CH2CH3 by     72.63764892801265     
 GROUPROTATION> Rotating group O2CH2CH3 by    -92.28551552457418     
Qu        658 E=      -83.0651232285 steps=  265 RMS= 0.84892E-04 Markov E=    -84.59537535     t=       92.1
 GROUPROTATION> Rotating group NH2 by     150.2835226269152     
 GROUPROTATION> Rotating group O2CH2CH3 by    -117.5492714692969     
Qu        659 E=      -83.5390482441 steps=  240 RMS= 0.51412E-04 Markov E=    -84.59537535     t=       92.3
 GROUPROTATION> Rotating group NH2 by    -116.7132337879669     
Qu        660 E=      -83.7449012622 steps=  189 RMS= 0.66180E-04 Markov E=    -83.53904824     t=       92.4
 GROUPROTATION> Rotating group COO by     69.71357215167295     
 GROUPROTATION> Rotating group 2CH2CH3 by    -9.708632199692605     
Qu        661 E=      -83.7449014501 steps=  207 RMS= 0.88553E-04 Markov E=    -83.74490126     t=       92.5
 GROUPROTATION> Rotating group COO by     87.56765180130343     
 GROUPROTATION> Rotating group NH2 by     13.09214002615483     
 GROUPROTATION> Rotating group AMIDE by     87.12219423162834     
 GROUPROTATION> Rotating group CH2CH32 by    -36.43270313461891     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.5404955886269     
Qu        662 E=      -84.2943691805 steps=  298 RMS= 0.97260E-04 Markov E=    -83.74490145     t=       92.6
 GROUPROTATION> Rotating group COO by    -2.342807344048310     
 GROUPROTATION> Rotating group NH2 by    -66.37192548653475     
 GROUPROTATION> Rotating group CH2CH32 by    -36.66119413457670     
Qu        663 E=      -83.2823769034 steps=  214 RMS= 0.68824E-04 Markov E=    -84.29436918     t=       92.8
 GROUPROTATION> Rotating group NH2 by     3.029858435685235     
 GROUPROTATION> Rotating group AMIDE by     124.0681167931101     
Qu        664 E=      -81.4413925609 steps=  252 RMS= 0.88504E-04 Markov E=    -83.28237690     t=       92.9
 GROUPROTATION> Rotating group COO by    -76.81564553917447     
 GROUPROTATION> Rotating group NH2 by     169.5867754241563     
Qu        665 E=      -82.4189844389 steps=  231 RMS= 0.55747E-04 Markov E=    -81.44139256     t=       93.0
 GROUPROTATION> Rotating group COO by    -1.631951391512265     
 GROUPROTATION> Rotating group CH2CH32 by     90.00093288501884     
Qu        666 E=      -82.5523509305 steps=  246 RMS= 0.98535E-04 Markov E=    -82.41898444     t=       93.2
 GROUPROTATION> Rotating group COO by     83.39441376549377     
Qu        667 E=      -82.5523508844 steps=  220 RMS= 0.73419E-04 Markov E=    -82.55235093     t=       93.3
 GROUPROTATION> Rotating group COO by     9.907543476067584     
 GROUPROTATION> Rotating group CH2CH31 by     112.6719238546930     
 GROUPROTATION> Rotating group CH2CH32 by     4.319136076261056     
Qu        668 E=      -81.3805914448 steps=  231 RMS= 0.38589E-04 Markov E=    -82.55235088     t=       93.4
 GROUPROTATION> Rotating group COO by     45.82825544316133     
 GROUPROTATION> Rotating group NH2 by    -6.382231714322413     
 GROUPROTATION> Rotating group CH2CH31 by    -5.064440279720843     
 GROUPROTATION> Rotating group O2CH2CH3 by    -32.47884549447761     
Qu        669 E=      -81.3805914446 steps=  236 RMS= 0.56131E-04 Markov E=    -81.38059144     t=       93.6
 GROUPROTATION> Rotating group NH2 by     150.1926176438741     
 GROUPROTATION> Rotating group CH2CH31 by    -11.50189037946205     
 GROUPROTATION> Rotating group CH2CH32 by    -43.83350829647318     
 GROUPROTATION> Rotating group 2CH2CH3 by    -52.72512655389394     
Qu        670 E=      -81.1715066966 steps=  315 RMS= 0.69415E-04 Markov E=    -81.38059144     t=       93.7
 GROUPROTATION> Rotating group COO by    -24.95315636963308     
 GROUPROTATION> Rotating group CH2CH32 by    -172.5058346285284     
 GROUPROTATION> Rotating group O2CH2CH3 by    -125.1002364246397     
Qu        671 E=      -81.7725061363 steps=  256 RMS= 0.92982E-04 Markov E=    -81.17150670     t=       93.9
 GROUPROTATION> Rotating group COO by     150.9695792425117     
 GROUPROTATION> Rotating group NH2 by    -119.3388637775420     
 GROUPROTATION> Rotating group AMIDE by    -29.44268165507718     
 GROUPROTATION> Rotating group CH2CH31 by    -14.67349630644670     
 GROUPROTATION> Rotating group CH2CH32 by    -106.4457100192035     
Qu        672 E=      -82.1600888269 steps=  243 RMS= 0.55532E-04 Markov E=    -81.77250614     t=       94.0
 GROUPROTATION> Rotating group COO by    -113.0129844678902     
 GROUPROTATION> Rotating group NH2 by     74.89355699961035     
 GROUPROTATION> Rotating group CH2CH31 by    -134.0679099842289     
 GROUPROTATION> Rotating group O2CH2CH3 by     178.7765236248524     
Qu        673 E=      -84.2753430940 steps=  254 RMS= 0.33507E-04 Markov E=    -82.16008883     t=       94.2
 GROUPROTATION> Rotating group CH2CH32 by     43.70189048696189     
 GROUPROTATION> Rotating group O2CH2CH3 by     121.7270656283791     
Qu        674 E=      -84.2959555253 steps=  279 RMS= 0.80988E-04 Markov E=    -84.27534309     t=       94.3
 GROUPROTATION> Rotating group AMIDE by    -123.0196733315646     
Qu        675 E=      -85.4061452076 steps=  259 RMS= 0.65235E-04 Markov E=    -84.29595553     t=       94.5
 GROUPROTATION> Rotating group COO by    -155.6559409082090     
 GROUPROTATION> Rotating group CH2CH31 by    -177.2631659208689     
 GROUPROTATION> Rotating group CH2CH32 by     28.10421518500624     
Qu        676 E=      -84.6497524898 steps=  237 RMS= 0.24133E-04 Markov E=    -85.40614521     t=       94.6
 GROUPROTATION> Rotating group NH2 by    -7.832549659750505     
 GROUPROTATION> Rotating group AMIDE by    -1.397119938301250     
 GROUPROTATION> Rotating group 2CH2CH3 by     172.9191769684004     
Qu        677 E=      -83.0717133298 steps=  281 RMS= 0.95729E-04 Markov E=    -85.40614521     t=       94.8
 GROUPROTATION> Rotating group NH2 by    -91.13855287274953     
 GROUPROTATION> Rotating group AMIDE by     84.79463246433366     
 GROUPROTATION> Rotating group CH2CH31 by     173.1557925818279     
 GROUPROTATION> Rotating group CH2CH32 by     74.30474271834795     
Qu        678 E=      -85.4040643636 steps=  252 RMS= 0.86788E-04 Markov E=    -85.40614521     t=       94.9
 GROUPROTATION> Rotating group COO by     11.20280568430296     
 GROUPROTATION> Rotating group CH2CH31 by    -156.0205851967625     
 GROUPROTATION> Rotating group CH2CH32 by     50.79263477365202     
Qu        679 E=      -86.7175826679 steps=  231 RMS= 0.42320E-04 Markov E=    -85.40406436     t=       95.0
Qu        680 E=      -86.7175826679 steps=    0 RMS= 0.42320E-04 Markov E=    -86.71758267     t=       95.0
 GROUPROTATION> Rotating group COO by    -169.7722329973120     
 GROUPROTATION> Rotating group 2CH2CH3 by    -29.02194282627644     
Qu        681 E=      -86.7143069530 steps=  228 RMS= 0.70067E-04 Markov E=    -86.71758267     t=       95.2
 GROUPROTATION> Rotating group NH2 by    -108.1223011381422     
Qu        682 E=      -85.6621896336 steps=  211 RMS= 0.46513E-04 Markov E=    -86.71430695     t=       95.3
 GROUPROTATION> Rotating group COO by     10.73916698076514     
 GROUPROTATION> Rotating group AMIDE by     3.131628211019892     
Qu        683 E=      -86.7143066265 steps=  171 RMS= 0.92807E-04 Markov E=    -86.71430695     t=       95.4
 GROUPROTATION> Rotating group COO by    -18.45167707267346     
 GROUPROTATION> Rotating group O2CH2CH3 by    -41.15469048019996     
Qu        684 E=      -86.7143068350 steps=  236 RMS= 0.93053E-04 Markov E=    -86.71430663     t=       95.5
 GROUPROTATION> Rotating group NH2 by    -41.61564468798217     
 GROUPROTATION> Rotating group AMIDE by    -165.4301905757895     
Qu        685 E=      -84.5923366248 steps=  208 RMS= 0.95866E-04 Markov E=    -86.71430684     t=       95.6
 GROUPROTATION> Rotating group COO by     111.9349136039298     
 GROUPROTATION> Rotating group CH2CH31 by     82.65627417224087     
 GROUPROTATION> Rotating group CH2CH32 by    -134.9907210251491     
 GROUPROTATION> Rotating group 2CH2CH3 by     140.1612022982290     
Qu        686 E=      -83.8454256970 steps=  284 RMS= 0.94194E-04 Markov E=    -86.71430684     t=       95.8
 GROUPROTATION> Rotating group COO by    -15.54617127209331     
 GROUPROTATION> Rotating group NH2 by     80.67210993521306     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.02032953620128     
Qu        687 E=      -85.9673823103 steps=  215 RMS= 0.60044E-04 Markov E=    -86.71430684     t=       95.9
 GROUPROTATION> Rotating group COO by    -54.15661699310256     
 GROUPROTATION> Rotating group AMIDE by     21.32989012417413     
 GROUPROTATION> Rotating group CH2CH31 by    -125.7825211750665     
Qu        688 E=      -83.7965841860 steps=  226 RMS= 0.57241E-04 Markov E=    -85.96738231     t=       96.0
 GROUPROTATION> Rotating group COO by     152.0916454587847     
 GROUPROTATION> Rotating group NH2 by     4.397340369058247     
 GROUPROTATION> Rotating group AMIDE by    -19.48535161577936     
Qu        689 E=      -83.7996929769 steps=  223 RMS= 0.65981E-04 Markov E=    -83.79658419     t=       96.1
 GROUPROTATION> Rotating group COO by    -114.2513411574014     
 GROUPROTATION> Rotating group NH2 by    -117.8104861107271     
 GROUPROTATION> Rotating group AMIDE by     63.65335048041835     
Qu        690 E=      -84.2433417285 steps=  248 RMS= 0.99897E-04 Markov E=    -83.79969298     t=       96.3
 GROUPROTATION> Rotating group CH2CH31 by    -173.1821749950666     
Qu        691 E=      -85.4012337041 steps=  227 RMS= 0.52159E-04 Markov E=    -84.24334173     t=       96.4
 GROUPROTATION> Rotating group COO by     177.6420650442546     
Qu        692 E=      -85.4040647025 steps=  154 RMS= 0.98885E-04 Markov E=    -85.40123370     t=       96.5
 GROUPROTATION> Rotating group CH2CH32 by     22.29705399369131     
Qu        693 E=      -85.4040649683 steps=  214 RMS= 0.51401E-04 Markov E=    -85.40406470     t=       96.6
 GROUPROTATION> Rotating group COO by     117.1970107009074     
 GROUPROTATION> Rotating group NH2 by     144.7400111657102     
 GROUPROTATION> Rotating group AMIDE by    -175.7062394095845     
 GROUPROTATION> Rotating group CH2CH32 by    -157.7199260572248     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.68717143840402     
 GROUPROTATION> Rotating group O2CH2CH3 by    -104.9879977127475     
Qu        694 E=      -85.0286550083 steps=  277 RMS= 0.48908E-04 Markov E=    -85.40406497     t=       96.8
 GROUPROTATION> Rotating group COO by     111.8649232857155     
 GROUPROTATION> Rotating group NH2 by    -50.60316065883009     
 GROUPROTATION> Rotating group CH2CH31 by    -115.3769144970553     
 GROUPROTATION> Rotating group CH2CH32 by     82.82530015277815     
Qu        695 E=      -83.5390482039 steps=  239 RMS= 0.80600E-04 Markov E=    -85.02865501     t=       96.9
 GROUPROTATION> Rotating group NH2 by     153.0906346770653     
 GROUPROTATION> Rotating group AMIDE by     7.922711241687605     
 GROUPROTATION> Rotating group CH2CH31 by    -53.04064286477589     
 GROUPROTATION> Rotating group 2CH2CH3 by     129.8410858900448     
Qu        696 E=      -77.4539956392 steps=  229 RMS= 0.55997E-04 Markov E=    -83.53904820     t=       97.0
 GROUPROTATION> Rotating group COO by    -125.6340435171314     
 GROUPROTATION> Rotating group NH2 by    -98.57548658366501     
Qu        697 E=      -83.7459443044 steps=  213 RMS= 0.65475E-04 Markov E=    -83.53904820     t=       97.1
 GROUPROTATION> Rotating group NH2 by    -71.51552348527269     
Qu        698 E=      -82.7982088471 steps=  207 RMS= 0.32626E-04 Markov E=    -83.74594430     t=       97.3
 GROUPROTATION> Rotating group NH2 by     176.1108068140527     
 GROUPROTATION> Rotating group AMIDE by    -81.97934751106337     
 GROUPROTATION> Rotating group CH2CH31 by    -124.5412629622354     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.184767764511439     
 GROUPROTATION> Rotating group O2CH2CH3 by    -1.786979125767214     
Qu        699 E=      -81.9248465019 steps=  287 RMS= 0.70272E-04 Markov E=    -83.74594430     t=       97.4
 GROUPROTATION> Rotating group AMIDE by    -127.2558282050524     
 GROUPROTATION> Rotating group CH2CH32 by     75.69557693563995     
Qu        700 E=      -85.9029056798 steps=  250 RMS= 0.48671E-04 Markov E=    -83.74594430     t=       97.6
Acceptance ratio for previous     50 steps=  0.7800  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     52.67933564958064     
 GROUPROTATION> Rotating group NH2 by    -121.9911296885466     
 GROUPROTATION> Rotating group CH2CH32 by    -82.84472209651334     
 GROUPROTATION> Rotating group O2CH2CH3 by     171.0762362038932     
Qu        701 E=      -81.6926702449 steps=  242 RMS= 0.30295E-04 Markov E=    -85.90290568     t=       97.7
 GROUPROTATION> Rotating group AMIDE by     81.49614010915859     
 GROUPROTATION> Rotating group CH2CH31 by     102.5869113400091     
 GROUPROTATION> Rotating group CH2CH32 by    -31.70730693017908     
Qu        702 E=      -81.3409989706 steps=  282 RMS= 0.65716E-04 Markov E=    -85.90290568     t=       97.9
 GROUPROTATION> Rotating group CH2CH31 by     51.98392650281305     
Qu        703 E=      -85.9029056801 steps=  243 RMS= 0.49440E-04 Markov E=    -85.90290568     t=       98.0
 GROUPROTATION> Rotating group AMIDE by     60.45741237378750     
Qu        704 E=      -85.9029054601 steps=  230 RMS= 0.76140E-04 Markov E=    -85.90290568     t=       98.2
 GROUPROTATION> Rotating group COO by    -90.32410582999553     
 GROUPROTATION> Rotating group NH2 by     54.32876655990994     
 GROUPROTATION> Rotating group CH2CH31 by     152.0488015192964     
 GROUPROTATION> Rotating group 2CH2CH3 by     163.9785021235489     
Qu        705 E=      -82.0814014690 steps=  456 RMS= 0.68084E-04 Markov E=    -85.90290546     t=       98.5
 GROUPROTATION> Rotating group COO by    -36.30666304905288     
 GROUPROTATION> Rotating group NH2 by     103.2341630267168     
 GROUPROTATION> Rotating group AMIDE by    -77.91920746726585     
 GROUPROTATION> Rotating group 2CH2CH3 by    -7.752157089827811     
Qu        706 E=      -85.4597269959 steps=  253 RMS= 0.51609E-04 Markov E=    -85.90290546     t=       98.6
 GROUPROTATION> Rotating group COO by    -18.33367173949007     
 GROUPROTATION> Rotating group NH2 by     5.847002543617492     
 GROUPROTATION> Rotating group AMIDE by    -47.38365259435194     
Qu        707 E=      -85.4597266808 steps=  225 RMS= 0.81893E-04 Markov E=    -85.45972700     t=       98.7
 GROUPROTATION> Rotating group COO by    -44.73022745058537     
 GROUPROTATION> Rotating group NH2 by    -74.49886419504844     
 GROUPROTATION> Rotating group 2CH2CH3 by     77.66497392375685     
 GROUPROTATION> Rotating group O2CH2CH3 by     61.16748509048841     
Qu        708 E=      -86.9759371785 steps=  231 RMS= 0.63182E-04 Markov E=    -85.45972668     t=       98.8
 GROUPROTATION> Rotating group COO by     165.2441665658492     
 GROUPROTATION> Rotating group AMIDE by    -74.55217786411912     
 GROUPROTATION> Rotating group CH2CH31 by    -130.4708397337763     
 GROUPROTATION> Rotating group CH2CH32 by     136.3858288546809     
 GROUPROTATION> Rotating group O2CH2CH3 by     163.5770025707270     
Qu        709 E=      -83.4111431551 steps=  285 RMS= 0.77902E-04 Markov E=    -86.97593718     t=       99.0
 GROUPROTATION> Rotating group COO by     56.10807661658095     
 GROUPROTATION> Rotating group NH2 by    -22.97830238537683     
 GROUPROTATION> Rotating group CH2CH32 by     165.9218478527332     
 GROUPROTATION> Rotating group 2CH2CH3 by    -155.6070163974300     
Qu        710 E=      -83.7670889548 steps=  369 RMS= 0.96227E-04 Markov E=    -86.97593718     t=       99.2
 GROUPROTATION> Rotating group CH2CH31 by     129.0446639730326     
 GROUPROTATION> Rotating group CH2CH32 by    -134.4489144954101     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.6637412384024     
Qu        711 E=      -82.8327419267 steps=  217 RMS= 0.93468E-04 Markov E=    -86.97593718     t=       99.3
 GROUPROTATION> Rotating group NH2 by    -50.57346911934711     
 GROUPROTATION> Rotating group AMIDE by    -19.73241419932053     
 GROUPROTATION> Rotating group CH2CH31 by     112.4172212679040     
 GROUPROTATION> Rotating group CH2CH32 by     103.2433880011407     
Qu        712 E=      -82.5907608475 steps=  218 RMS= 0.54683E-04 Markov E=    -82.83274193     t=       99.5
 GROUPROTATION> Rotating group COO by     32.19513336796252     
 GROUPROTATION> Rotating group NH2 by     147.8973823499986     
 GROUPROTATION> Rotating group CH2CH31 by     23.06965882623002     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.8157741337129     
Qu        713 E=      -83.4206108618 steps=  214 RMS= 0.79233E-04 Markov E=    -82.59076085     t=       99.6
 GROUPROTATION> Rotating group COO by    -27.41210270902277     
 GROUPROTATION> Rotating group CH2CH31 by     129.1539760737083     
 GROUPROTATION> Rotating group CH2CH32 by     71.67670843811507     
 GROUPROTATION> Rotating group 2CH2CH3 by     48.78372359443662     
Qu        714 E=      -84.3624084345 steps=  237 RMS= 0.86351E-04 Markov E=    -83.42061086     t=       99.7
 GROUPROTATION> Rotating group NH2 by    -55.97106535474127     
 GROUPROTATION> Rotating group 2CH2CH3 by    -130.0411814890234     
Qu        715 E=      -82.7958210544 steps=  233 RMS= 0.83941E-04 Markov E=    -84.36240843     t=       99.8
 GROUPROTATION> Rotating group NH2 by     83.55862081204813     
 GROUPROTATION> Rotating group CH2CH31 by     14.05053044510396     
 GROUPROTATION> Rotating group CH2CH32 by     89.05660693414255     
Qu        716 E=      -79.7049566494 steps=  231 RMS= 0.62356E-04 Markov E=    -84.36240843     t=      100.0
 GROUPROTATION> Rotating group COO by     23.68757492474983     
 GROUPROTATION> Rotating group NH2 by    -138.2715825175146     
Qu        717 E=      -85.3731117476 steps=  188 RMS= 0.94488E-04 Markov E=    -84.36240843     t=      100.1
 GROUPROTATION> Rotating group COO by     24.21928433685317     
 GROUPROTATION> Rotating group NH2 by    -22.77019112625174     
 GROUPROTATION> Rotating group AMIDE by    -13.88859004211662     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.40405331088611     
Qu        718 E=      -85.3731118663 steps=  217 RMS= 0.19100E-04 Markov E=    -85.37311175     t=      100.2
 GROUPROTATION> Rotating group COO by     155.0419031529453     
 GROUPROTATION> Rotating group AMIDE by    -5.684437501765363     
 GROUPROTATION> Rotating group CH2CH31 by     48.41499071209354     
 GROUPROTATION> Rotating group 2CH2CH3 by     82.77231974917599     
Qu        719 E=      -83.5853924668 steps=  243 RMS= 0.74745E-04 Markov E=    -85.37311187     t=      100.3
 GROUPROTATION> Rotating group NH2 by    -103.7385500111450     
 GROUPROTATION> Rotating group CH2CH32 by    -78.74115240808413     
Qu        720 E=      -82.1437677769 steps=  228 RMS= 0.43531E-04 Markov E=    -83.58539247     t=      100.5
 GROUPROTATION> Rotating group COO by    -64.60328451773015     
 GROUPROTATION> Rotating group CH2CH31 by     138.4620782481398     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.99886026436647     
Qu        721 E=      -85.3033372058 steps=  272 RMS= 0.45323E-04 Markov E=    -82.14376778     t=      100.6
 GROUPROTATION> Rotating group CH2CH31 by    -44.81095629174756     
 GROUPROTATION> Rotating group CH2CH32 by    -24.42695635258911     
 GROUPROTATION> Rotating group 2CH2CH3 by     27.27516520901002     
 GROUPROTATION> Rotating group O2CH2CH3 by    -172.5424922473283     
Qu        722 E=      -83.4667911247 steps=  286 RMS= 0.58398E-04 Markov E=    -85.30333721     t=      100.8
Qu        723 E=      -85.3033372058 steps=    0 RMS= 0.45323E-04 Markov E=    -85.30333721     t=      100.8
 GROUPROTATION> Rotating group COO by     101.2124224586283     
 GROUPROTATION> Rotating group NH2 by     54.73800268050898     
 GROUPROTATION> Rotating group AMIDE by     45.40252159122764     
 GROUPROTATION> Rotating group 2CH2CH3 by     114.1422130848840     
Qu        724 E=      -84.4466919434 steps=  257 RMS= 0.88997E-04 Markov E=    -85.30333721     t=      100.9
 GROUPROTATION> Rotating group COO by    -68.91862351027191     
 GROUPROTATION> Rotating group NH2 by    -164.6457557103224     
 GROUPROTATION> Rotating group AMIDE by    -74.25437803168766     
 GROUPROTATION> Rotating group CH2CH32 by     141.8935557388987     
 GROUPROTATION> Rotating group 2CH2CH3 by    -154.7901857107089     
Qu        725 E=      -76.1254603089 steps=  296 RMS= 0.84713E-04 Markov E=    -85.30333721     t=      101.1
 GROUPROTATION> Rotating group COO by    -71.57229901780178     
 GROUPROTATION> Rotating group NH2 by    -73.12631313888819     
 GROUPROTATION> Rotating group CH2CH32 by     111.2621666579359     
Qu        726 E=      -83.3737260456 steps=  261 RMS= 0.66037E-04 Markov E=    -85.30333721     t=      101.2
 GROUPROTATION> Rotating group COO by    -124.8450208133027     
 GROUPROTATION> Rotating group AMIDE by     89.73146099465005     
 GROUPROTATION> Rotating group CH2CH31 by    -84.68703041249223     
Qu        727 E=      -85.0184210197 steps=  234 RMS= 0.89182E-04 Markov E=    -85.30333721     t=      101.4
 GROUPROTATION> Rotating group COO by     131.6099495447314     
 GROUPROTATION> Rotating group CH2CH32 by     49.66527268519825     
 GROUPROTATION> Rotating group O2CH2CH3 by     56.62591277316483     
Qu        728 E=      -85.6646600992 steps=  311 RMS= 0.40004E-04 Markov E=    -85.01842102     t=      101.6
 GROUPROTATION> Rotating group COO by    -150.3797666229674     
 GROUPROTATION> Rotating group NH2 by    -173.6721091765802     
 GROUPROTATION> Rotating group CH2CH31 by     25.86358197498393     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.185576865126389     
 GROUPROTATION> Rotating group O2CH2CH3 by     37.51628113961839     
Qu        729 E=      -85.2996980838 steps=  245 RMS= 0.62605E-04 Markov E=    -85.66466010     t=      101.7
 GROUPROTATION> Rotating group CH2CH32 by    -109.7823546053577     
Qu        730 E=      -85.2797954745 steps=  206 RMS= 0.84712E-04 Markov E=    -85.66466010     t=      101.8
 GROUPROTATION> Rotating group COO by     83.76291404289455     
 GROUPROTATION> Rotating group NH2 by     120.9236171832785     
 GROUPROTATION> Rotating group CH2CH31 by     38.22347087548984     
 GROUPROTATION> Rotating group CH2CH32 by    -64.47360906743543     
Qu        731 E=      -86.9775336053 steps=  247 RMS= 0.96488E-04 Markov E=    -85.27979547     t=      101.9
 GROUPROTATION> Rotating group COO by     174.1922045483535     
 GROUPROTATION> Rotating group NH2 by    -125.3630892611803     
 GROUPROTATION> Rotating group CH2CH31 by     153.1291663175384     
 GROUPROTATION> Rotating group 2CH2CH3 by    -164.1243092095548     
Qu        732 E=      -82.7612378546 steps=  275 RMS= 0.91472E-04 Markov E=    -86.97753361     t=      102.1
 GROUPROTATION> Rotating group CH2CH32 by    -31.46687829993668     
Qu        733 E=      -86.9775336061 steps=  220 RMS= 0.55006E-04 Markov E=    -86.97753361     t=      102.2
 GROUPROTATION> Rotating group AMIDE by    -17.42052553907127     
 GROUPROTATION> Rotating group 2CH2CH3 by     11.54105109696832     
Qu        734 E=      -86.9775336067 steps=  229 RMS= 0.27244E-04 Markov E=    -86.97753361     t=      102.4
 GROUPROTATION> Rotating group COO by    -114.2233167790700     
 GROUPROTATION> Rotating group NH2 by    -32.11295505765166     
 GROUPROTATION> Rotating group CH2CH31 by     142.8919545031301     
Qu        735 E=      -83.0310582173 steps=  254 RMS= 0.27314E-04 Markov E=    -86.97753361     t=      102.5
 GROUPROTATION> Rotating group NH2 by     132.9396870687998     
 GROUPROTATION> Rotating group AMIDE by     84.54464555882015     
Qu        736 E=      -86.2202554166 steps=  247 RMS= 0.66525E-04 Markov E=    -86.97753361     t=      102.6
 GROUPROTATION> Rotating group COO by     11.49092832986935     
 GROUPROTATION> Rotating group O2CH2CH3 by     73.90806478697020     
Qu        737 E=      -86.2202554175 steps=  274 RMS= 0.38540E-04 Markov E=    -86.22025542     t=      102.8
 GROUPROTATION> Rotating group NH2 by     108.3978399770757     
 GROUPROTATION> Rotating group CH2CH31 by     173.4359104210561     
Qu        738 E=      -81.9809024459 steps=  241 RMS= 0.59136E-04 Markov E=    -86.22025542     t=      102.9
 GROUPROTATION> Rotating group COO by    -79.27078215489514     
 GROUPROTATION> Rotating group NH2 by     87.26534673829222     
 GROUPROTATION> Rotating group AMIDE by     108.0198822485883     
 GROUPROTATION> Rotating group CH2CH32 by    -31.80807955909212     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.8696301527793     
Qu        739 E=      -79.6314654621 steps=  254 RMS= 0.69719E-04 Markov E=    -81.98090245     t=      103.1
 GROUPROTATION> Rotating group COO by   -0.8176925090211040     
 GROUPROTATION> Rotating group NH2 by    -174.0118907784512     
 GROUPROTATION> Rotating group CH2CH32 by    -171.3046104131963     
 GROUPROTATION> Rotating group O2CH2CH3 by    -33.10409441638591     
Qu        740 E=      -84.8929498695 steps=  242 RMS= 0.50178E-04 Markov E=    -81.98090245     t=      103.2
 GROUPROTATION> Rotating group O2CH2CH3 by     54.05416026220271     
Qu        741 E=      -84.4846746090 steps=  224 RMS= 0.47260E-04 Markov E=    -84.89294987     t=      103.3
 GROUPROTATION> Rotating group COO by    -52.16197338021610     
 GROUPROTATION> Rotating group NH2 by     40.04290268699712     
 GROUPROTATION> Rotating group AMIDE by    -90.22145061699572     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.11810890423801     
Qu        742 E=      -82.8618073802 steps=  249 RMS= 0.69721E-04 Markov E=    -84.48467461     t=      103.5
 GROUPROTATION> Rotating group COO by    -61.03166984412535     
 GROUPROTATION> Rotating group NH2 by    -36.29503049608762     
 GROUPROTATION> Rotating group AMIDE by    -107.8920825895367     
Qu        743 E=      -82.8618073388 steps=  234 RMS= 0.92433E-04 Markov E=    -84.48467461     t=      103.6
 GROUPROTATION> Rotating group COO by    -10.53699310350777     
 GROUPROTATION> Rotating group AMIDE by    -25.60570164009156     
 GROUPROTATION> Rotating group CH2CH31 by    -140.9906180957741     
 GROUPROTATION> Rotating group CH2CH32 by     138.0603851080033     
Qu        744 E=      -86.2202554173 steps=  279 RMS= 0.57144E-04 Markov E=    -84.48467461     t=      103.8
 GROUPROTATION> Rotating group CH2CH31 by     157.9421322936017     
Qu        745 E=      -82.4568009632 steps=  233 RMS= 0.77460E-04 Markov E=    -86.22025542     t=      103.9
 GROUPROTATION> Rotating group COO by     157.1225121069852     
 GROUPROTATION> Rotating group NH2 by    -135.5874789845770     
 GROUPROTATION> Rotating group 2CH2CH3 by    -83.15657726034793     
 GROUPROTATION> Rotating group O2CH2CH3 by     152.7036491069110     
Qu        746 E=      -82.7718278156 steps=  292 RMS= 0.91482E-04 Markov E=    -86.22025542     t=      104.1
 GROUPROTATION> Rotating group NH2 by    -53.74827329803772     
 GROUPROTATION> Rotating group CH2CH31 by    -1.231431318637117     
Qu        747 E=      -86.2202554138 steps=  224 RMS= 0.32763E-04 Markov E=    -86.22025542     t=      104.2
 GROUPROTATION> Rotating group COO by     176.3026063165783     
 GROUPROTATION> Rotating group NH2 by     16.28451665741533     
 GROUPROTATION> Rotating group O2CH2CH3 by     111.9516784909611     
Qu        748 E=      -84.3371029421 steps=  250 RMS= 0.71029E-04 Markov E=    -86.22025541     t=      104.3
 GROUPROTATION> Rotating group COO by     126.9515949537900     
 GROUPROTATION> Rotating group NH2 by     41.75631566164387     
 GROUPROTATION> Rotating group AMIDE by    -54.53495022998377     
 GROUPROTATION> Rotating group CH2CH32 by     108.6262174679112     
 GROUPROTATION> Rotating group O2CH2CH3 by    -157.8564670101806     
Qu        749 E=      -85.4061452076 steps=  258 RMS= 0.72157E-04 Markov E=    -84.33710294     t=      104.5
 GROUPROTATION> Rotating group COO by     106.6571769742284     
 GROUPROTATION> Rotating group NH2 by     47.03700696264566     
 GROUPROTATION> Rotating group CH2CH31 by    -104.2898097114638     
Qu        750 E=      -85.0867255368 steps=  218 RMS= 0.68720E-04 Markov E=    -85.40614521     t=      104.6
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    -41.40278032523496     
 GROUPROTATION> Rotating group NH2 by     47.31197302124784     
 GROUPROTATION> Rotating group CH2CH31 by    -97.89494166651676     
Qu        751 E=      -85.0890063654 steps=  200 RMS= 0.87228E-04 Markov E=    -85.40614521     t=      104.7
 GROUPROTATION> Rotating group COO by    -69.90122151491475     
 GROUPROTATION> Rotating group AMIDE by     69.26006048360470     
 GROUPROTATION> Rotating group CH2CH32 by     17.65324842666178     
Qu        752 E=      -85.0890071445 steps=  256 RMS= 0.89208E-04 Markov E=    -85.08900637     t=      104.8
 GROUPROTATION> Rotating group AMIDE by     92.10429624273297     
 GROUPROTATION> Rotating group 2CH2CH3 by     107.8085356806107     
Qu        753 E=      -81.9255410575 steps=  290 RMS= 0.46960E-04 Markov E=    -85.08900714     t=      105.0
 GROUPROTATION> Rotating group NH2 by    -126.1546296938008     
 GROUPROTATION> Rotating group CH2CH31 by    -83.38186216564036     
 GROUPROTATION> Rotating group CH2CH32 by    -71.18576478668734     
Qu        754 E=      -83.0321455426 steps=  242 RMS= 0.88400E-04 Markov E=    -85.08900714     t=      105.1
 GROUPROTATION> Rotating group NH2 by    -19.47555355269497     
 GROUPROTATION> Rotating group AMIDE by    -32.77152933602308     
 GROUPROTATION> Rotating group CH2CH31 by    -158.1191846963913     
Qu        755 E=      -84.6515603376 steps=  219 RMS= 0.48134E-04 Markov E=    -85.08900714     t=      105.3
 GROUPROTATION> Rotating group COO by    -119.0279354359346     
 GROUPROTATION> Rotating group AMIDE by    -44.34757335279681     
 GROUPROTATION> Rotating group O2CH2CH3 by     164.5751729807912     
Qu        756 E=      -84.4936401468 steps=  285 RMS= 0.75767E-04 Markov E=    -84.65156034     t=      105.4
 GROUPROTATION> Rotating group NH2 by    -25.95780692973024     
 GROUPROTATION> Rotating group AMIDE by    -144.0600889376196     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.80982589369119     
Qu        757 E=      -82.0933526926 steps=  263 RMS= 0.82971E-04 Markov E=    -84.49364015     t=      105.6
 GROUPROTATION> Rotating group COO by     25.91850873718531     
 GROUPROTATION> Rotating group NH2 by    -80.90994177722709     
 GROUPROTATION> Rotating group AMIDE by    -106.1457267556995     
 GROUPROTATION> Rotating group CH2CH31 by     107.5750665677919     
 GROUPROTATION> Rotating group CH2CH32 by    -7.192123235978895     
 GROUPROTATION> Rotating group O2CH2CH3 by    -39.84087761166215     
Qu        758 E=      -81.6633169262 steps=  240 RMS= 0.92484E-04 Markov E=    -84.49364015     t=      105.7
 GROUPROTATION> Rotating group NH2 by     5.474494409577968     
 GROUPROTATION> Rotating group AMIDE by     29.75572350809995     
 GROUPROTATION> Rotating group CH2CH31 by     154.5451651311463     
 GROUPROTATION> Rotating group CH2CH32 by     119.5822904823596     
Qu        759 E=      -82.1320957074 steps=  238 RMS= 0.56019E-04 Markov E=    -84.49364015     t=      105.8
 GROUPROTATION> Rotating group COO by    -109.2718507872642     
 GROUPROTATION> Rotating group CH2CH32 by     165.5919157002961     
Qu        760 E=      -83.6676751466 steps=  349 RMS= 0.93575E-04 Markov E=    -84.49364015     t=      106.1
 GROUPROTATION> Rotating group COO by    -178.2704801397306     
 GROUPROTATION> Rotating group NH2 by     29.33269367662801     
 GROUPROTATION> Rotating group CH2CH31 by     6.211591342854286     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.0475352886472     
 GROUPROTATION> Rotating group O2CH2CH3 by     141.3470273476085     
Qu        761 E=      -81.6735684175 steps=  238 RMS= 0.46368E-04 Markov E=    -83.66767515     t=      106.2
 GROUPROTATION> Rotating group CH2CH32 by    -12.43176324430075     
Qu        762 E=      -83.6676746953 steps=  187 RMS= 0.71953E-04 Markov E=    -83.66767515     t=      106.3
 GROUPROTATION> Rotating group CH2CH32 by     160.3274929655187     
 GROUPROTATION> Rotating group 2CH2CH3 by     162.4723469349036     
Qu        763 E=      -68.2904562331 steps=  249 RMS= 0.56329E-04 Markov E=    -83.66767470     t=      106.4
 GROUPROTATION> Rotating group COO by    -31.10277921053042     
 GROUPROTATION> Rotating group NH2 by     7.477732914636323     
Qu        764 E=      -83.6676750960 steps=  213 RMS= 0.53363E-04 Markov E=    -83.66767470     t=      106.6
 GROUPROTATION> Rotating group COO by    -85.55347857626553     
Qu        765 E=      -83.6676751519 steps=  231 RMS= 0.24708E-04 Markov E=    -83.66767510     t=      106.7
 GROUPROTATION> Rotating group COO by     72.23051370457313     
Qu        766 E=      -83.6676750703 steps=  216 RMS= 0.98611E-04 Markov E=    -83.66767515     t=      106.8
 GROUPROTATION> Rotating group AMIDE by    -24.51665507668499     
Qu        767 E=      -83.6676745928 steps=  199 RMS= 0.99338E-04 Markov E=    -83.66767507     t=      106.9
 GROUPROTATION> Rotating group NH2 by    -74.45216635405707     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.0996399993413     
Qu        768 E=      -86.3498879146 steps=  235 RMS= 0.77636E-04 Markov E=    -83.66767459     t=      107.1
 GROUPROTATION> Rotating group COO by    -138.6186270011544     
 GROUPROTATION> Rotating group NH2 by    -157.1920554200748     
 GROUPROTATION> Rotating group AMIDE by     38.07510541316951     
 GROUPROTATION> Rotating group CH2CH32 by     40.37934410497126     
Qu        769 E=      -85.3225922168 steps=  215 RMS= 0.67087E-04 Markov E=    -86.34988791     t=      107.2
 GROUPROTATION> Rotating group CH2CH31 by     156.5315999386512     
Qu        770 E=      -83.5660973453 steps=  199 RMS= 0.76835E-04 Markov E=    -85.32259222     t=      107.3
 GROUPROTATION> Rotating group COO by    -4.106059302924052     
 GROUPROTATION> Rotating group NH2 by    -8.557684126005149     
 GROUPROTATION> Rotating group CH2CH31 by    -33.17250596510586     
 GROUPROTATION> Rotating group 2CH2CH3 by    -20.91214593051590     
Qu        771 E=      -85.3225922208 steps=  240 RMS= 0.89554E-04 Markov E=    -85.32259222     t=      107.4
 GROUPROTATION> Rotating group COO by     97.84703513664721     
 GROUPROTATION> Rotating group NH2 by    -94.58036854811773     
 GROUPROTATION> Rotating group AMIDE by     119.0722912416922     
 GROUPROTATION> Rotating group CH2CH31 by    -100.4575013341343     
Qu        772 E=      -83.5390482426 steps=  288 RMS= 0.83518E-04 Markov E=    -85.32259222     t=      107.6
Qu        773 E=      -83.5390482426 steps=    0 RMS= 0.83518E-04 Markov E=    -83.53904824     t=      107.6
 GROUPROTATION> Rotating group COO by     83.13822457765288     
 GROUPROTATION> Rotating group CH2CH31 by     88.44448156457373     
Qu        774 E=      -84.2300638228 steps=  247 RMS= 0.47684E-04 Markov E=    -83.53904824     t=      107.7
 GROUPROTATION> Rotating group COO by     97.55215749658157     
 GROUPROTATION> Rotating group AMIDE by     125.7693630884720     
 GROUPROTATION> Rotating group 2CH2CH3 by    -44.74912518004621     
Qu        775 E=      -85.7876467518 steps=  288 RMS= 0.61962E-04 Markov E=    -84.23006382     t=      107.9
 GROUPROTATION> Rotating group COO by     98.05535617238168     
 GROUPROTATION> Rotating group NH2 by    -126.9938265258325     
 GROUPROTATION> Rotating group 2CH2CH3 by    -138.3824600225260     
Qu        776 E=      -82.1229210666 steps=  274 RMS= 0.49722E-04 Markov E=    -85.78764675     t=      108.0
 GROUPROTATION> Rotating group AMIDE by    -152.7006854770652     
 GROUPROTATION> Rotating group CH2CH31 by     107.9306910702869     
 GROUPROTATION> Rotating group CH2CH32 by    -32.30803637994624     
 GROUPROTATION> Rotating group O2CH2CH3 by     110.1771938444007     
Qu        777 E=      -77.7573256335 steps=  220 RMS= 0.86651E-04 Markov E=    -82.12292107     t=      108.2
 GROUPROTATION> Rotating group COO by     66.17619448645378     
 GROUPROTATION> Rotating group CH2CH32 by     161.7885003556318     
Qu        778 E=      -76.5845914925 steps=  240 RMS= 0.44509E-04 Markov E=    -82.12292107     t=      108.3
 GROUPROTATION> Rotating group COO by     103.9350161159024     
 GROUPROTATION> Rotating group NH2 by    -164.6797287281357     
 GROUPROTATION> Rotating group 2CH2CH3 by    -177.1075110036789     
Qu        779 E=      -85.3033372329 steps=  278 RMS= 0.58880E-04 Markov E=    -82.12292107     t=      108.5
 GROUPROTATION> Rotating group COO by     124.3818783659536     
 GROUPROTATION> Rotating group 2CH2CH3 by    -134.3324666077653     
 GROUPROTATION> Rotating group O2CH2CH3 by    -85.04863734013156     
Qu        780 E=      -76.1720537460 steps=  240 RMS= 0.53772E-04 Markov E=    -85.30333723     t=      108.6
 GROUPROTATION> Rotating group COO by    -78.68150472365977     
 GROUPROTATION> Rotating group NH2 by    -4.659871908943991     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.22877262548235     
Qu        781 E=      -83.4667910760 steps=  234 RMS= 0.69469E-04 Markov E=    -85.30333723     t=      108.7
 GROUPROTATION> Rotating group CH2CH32 by    -133.8606769884223     
 GROUPROTATION> Rotating group 2CH2CH3 by     107.1205524859948     
 GROUPROTATION> Rotating group O2CH2CH3 by     136.9135947796868     
Qu        782 E=      -84.2917319710 steps=  312 RMS= 0.76334E-04 Markov E=    -85.30333723     t=      108.9
 GROUPROTATION> Rotating group NH2 by    -92.80807294184447     
 GROUPROTATION> Rotating group AMIDE by     139.1722654529869     
Qu        783 E=      -83.0274621803 steps=  255 RMS= 0.29634E-04 Markov E=    -84.29173197     t=      109.0
 GROUPROTATION> Rotating group COO by    -66.10247456078186     
 GROUPROTATION> Rotating group AMIDE by     166.6182368440191     
 GROUPROTATION> Rotating group CH2CH31 by     45.36690266049575     
 GROUPROTATION> Rotating group O2CH2CH3 by    -76.74600642801099     
Qu        784 E=      -84.2532316467 steps=  254 RMS= 0.88133E-04 Markov E=    -84.29173197     t=      109.2
 GROUPROTATION> Rotating group COO by    -172.1682954470137     
 GROUPROTATION> Rotating group NH2 by     111.6476988389621     
 GROUPROTATION> Rotating group AMIDE by     179.0655079636178     
 GROUPROTATION> Rotating group CH2CH32 by     85.02875604739329     
Qu        785 E=      -86.3471041582 steps=  234 RMS= 0.52615E-04 Markov E=    -84.25323165     t=      109.3
 GROUPROTATION> Rotating group COO by    -103.9771195076539     
 GROUPROTATION> Rotating group NH2 by    -79.58842426982956     
 GROUPROTATION> Rotating group AMIDE by    -17.26102531962749     
 GROUPROTATION> Rotating group CH2CH31 by     54.29179415473529     
 GROUPROTATION> Rotating group CH2CH32 by     52.40264497248012     
Qu        786 E=      -85.3033372330 steps=  259 RMS= 0.43437E-04 Markov E=    -86.34710416     t=      109.5
 GROUPROTATION> Rotating group NH2 by    -78.23701421375729     
 GROUPROTATION> Rotating group O2CH2CH3 by    -45.06800285010700     
Qu        787 E=      -85.3013438783 steps=  279 RMS= 0.61468E-04 Markov E=    -86.34710416     t=      109.6
 GROUPROTATION> Rotating group COO by     159.8279756154174     
Qu        788 E=      -85.3033370630 steps=  201 RMS= 0.70932E-04 Markov E=    -85.30134388     t=      109.7
 GROUPROTATION> Rotating group COO by     105.1368598977567     
 GROUPROTATION> Rotating group NH2 by     167.3904247599447     
 GROUPROTATION> Rotating group AMIDE by     163.4934025794413     
 GROUPROTATION> Rotating group O2CH2CH3 by    -76.10207196782930     
Qu        789 E=      -84.4491408239 steps=  283 RMS= 0.87157E-04 Markov E=    -85.30333706     t=      109.9
 GROUPROTATION> Rotating group COO by     115.1723304041209     
 GROUPROTATION> Rotating group CH2CH32 by     84.47970914854912     
 GROUPROTATION> Rotating group O2CH2CH3 by    -107.3300866399738     
Qu        790 E=      -81.4215482891 steps=  236 RMS= 0.93017E-04 Markov E=    -85.30333706     t=      110.0
 GROUPROTATION> Rotating group COO by    -50.91580684269024     
 GROUPROTATION> Rotating group CH2CH31 by     143.2778020244491     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.93653304572010     
Qu        791 E=      -83.2925639850 steps=  283 RMS= 0.26865E-04 Markov E=    -85.30333706     t=      110.2
 GROUPROTATION> Rotating group COO by     75.30637888157669     
 GROUPROTATION> Rotating group NH2 by    -29.38891019021700     
 GROUPROTATION> Rotating group 2CH2CH3 by    -104.9010001751783     
Qu        792 E=      -81.2841976398 steps=  286 RMS= 0.98870E-04 Markov E=    -85.30333706     t=      110.3
 GROUPROTATION> Rotating group COO by     85.34507950210363     
 GROUPROTATION> Rotating group NH2 by     134.3877123263091     
 GROUPROTATION> Rotating group AMIDE by     104.8199250434845     
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.02030266813733     
Qu        793 E=      -86.3247253155 steps=  298 RMS= 0.50182E-04 Markov E=    -85.30333706     t=      110.5
 GROUPROTATION> Rotating group COO by     12.72859838188173     
 GROUPROTATION> Rotating group AMIDE by     123.9608048821793     
Qu        794 E=      -84.4516837646 steps=  238 RMS= 0.69826E-04 Markov E=    -86.32472532     t=      110.6
 GROUPROTATION> Rotating group CH2CH32 by    -168.1779223354549     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.8454281490156     
Qu        795 E=      -83.2426210877 steps=  252 RMS= 0.48994E-04 Markov E=    -84.45168376     t=      110.8
 GROUPROTATION> Rotating group COO by    -26.54123049503395     
 GROUPROTATION> Rotating group AMIDE by     80.42392530802414     
 GROUPROTATION> Rotating group CH2CH32 by     26.87937274071724     
Qu        796 E=      -83.2426210880 steps=  261 RMS= 0.19718E-04 Markov E=    -83.24262109     t=      110.9
 GROUPROTATION> Rotating group COO by    -168.3622964994811     
Qu        797 E=      -83.2407161792 steps=  199 RMS= 0.88929E-04 Markov E=    -83.24262109     t=      111.0
 GROUPROTATION> Rotating group NH2 by    -178.1775488760281     
Qu        798 E=      -83.0257844220 steps=  217 RMS= 0.85609E-04 Markov E=    -83.24071618     t=      111.2
 GROUPROTATION> Rotating group NH2 by     41.62124642167755     
 GROUPROTATION> Rotating group AMIDE by    -51.48723895913477     
 GROUPROTATION> Rotating group CH2CH31 by    -52.54342514518432     
 GROUPROTATION> Rotating group CH2CH32 by    -17.48158621086670     
 GROUPROTATION> Rotating group 2CH2CH3 by    -158.0289135210328     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.3980124067525     
Qu        799 E=      -82.9777755958 steps=  429 RMS= 0.89500E-04 Markov E=    -83.02578442     t=      111.4
 GROUPROTATION> Rotating group COO by     21.72297008963448     
 GROUPROTATION> Rotating group NH2 by    -87.87084491398720     
 GROUPROTATION> Rotating group CH2CH31 by    -111.9189616127416     
 GROUPROTATION> Rotating group O2CH2CH3 by    -105.5664475353214     
Qu        800 E=      -84.3908841286 steps=  221 RMS= 0.65787E-04 Markov E=    -82.97777560     t=      111.5
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     120.3305151372712     
 GROUPROTATION> Rotating group CH2CH32 by    -68.06879409572403     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.85862946528679     
Qu        801 E=      -83.6982554054 steps=  254 RMS= 0.52516E-04 Markov E=    -84.39088413     t=      111.7
 GROUPROTATION> Rotating group O2CH2CH3 by     161.0641331211814     
Qu        802 E=      -80.8333568058 steps=  249 RMS= 0.84169E-04 Markov E=    -84.39088413     t=      111.9
 GROUPROTATION> Rotating group NH2 by     108.1902701486159     
Qu        803 E=      -84.1891953966 steps=  186 RMS= 0.98336E-04 Markov E=    -84.39088413     t=      112.0
 GROUPROTATION> Rotating group CH2CH32 by    -14.10719023107544     
 GROUPROTATION> Rotating group O2CH2CH3 by     2.479601213283171     
Qu        804 E=      -84.3908841820 steps=  202 RMS= 0.70069E-04 Markov E=    -84.39088413     t=      112.1
 GROUPROTATION> Rotating group COO by     43.66275969632951     
 GROUPROTATION> Rotating group NH2 by     147.1104648274292     
 GROUPROTATION> Rotating group CH2CH31 by     139.7476830270732     
 GROUPROTATION> Rotating group CH2CH32 by    -101.2249914935202     
Qu        805 E=      -81.6079077960 steps=  224 RMS= 0.48008E-04 Markov E=    -84.39088418     t=      112.2
 GROUPROTATION> Rotating group NH2 by     159.4387647670639     
 GROUPROTATION> Rotating group O2CH2CH3 by    -178.5064168329958     
Qu        806 E=      -80.7674819808 steps=  238 RMS= 0.61746E-04 Markov E=    -84.39088418     t=      112.3
 GROUPROTATION> Rotating group COO by    -60.63595709129361     
 GROUPROTATION> Rotating group NH2 by     166.1218238477895     
 GROUPROTATION> Rotating group AMIDE by     92.74267206339331     
 GROUPROTATION> Rotating group CH2CH32 by     145.7154171079171     
Qu        807 E=      -85.3189308452 steps=  264 RMS= 0.41619E-04 Markov E=    -84.39088418     t=      112.5
 GROUPROTATION> Rotating group NH2 by    -169.1080120143709     
 GROUPROTATION> Rotating group AMIDE by    -146.5555389546064     
 GROUPROTATION> Rotating group CH2CH32 by    -137.5898407317339     
 GROUPROTATION> Rotating group 2CH2CH3 by    -165.0635866089538     
 GROUPROTATION> Rotating group O2CH2CH3 by    -117.7983999959581     
Qu        808 E=      -76.5035961864 steps=  221 RMS= 0.62406E-04 Markov E=    -85.31893085     t=      112.6
 GROUPROTATION> Rotating group AMIDE by     120.2782164368092     
 GROUPROTATION> Rotating group CH2CH31 by    -27.52415287231527     
 GROUPROTATION> Rotating group CH2CH32 by    -102.5913914442782     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.35365822452755     
Qu        809 E=      -84.1806980527 steps=  236 RMS= 0.17378E-04 Markov E=    -85.31893085     t=      112.7
 GROUPROTATION> Rotating group NH2 by    -14.62100911916968     
 GROUPROTATION> Rotating group CH2CH31 by     116.9299675129163     
 GROUPROTATION> Rotating group CH2CH32 by     52.92671639677491     
Qu        810 E=      -82.9777755973 steps=  252 RMS= 0.29768E-04 Markov E=    -84.18069805     t=      112.9
 GROUPROTATION> Rotating group NH2 by    -134.3301217779038     
Qu        811 E=      -83.1922239837 steps=  207 RMS= 0.88184E-04 Markov E=    -82.97777560     t=      113.0
 GROUPROTATION> Rotating group COO by     13.81315415583506     
 GROUPROTATION> Rotating group NH2 by     71.90909439897219     
 GROUPROTATION> Rotating group CH2CH31 by    -158.9698315005828     
 GROUPROTATION> Rotating group CH2CH32 by     131.4330406054534     
 GROUPROTATION> Rotating group O2CH2CH3 by     117.8677380063141     
Qu        812 E=      -81.9453672373 steps=  261 RMS= 0.52733E-04 Markov E=    -83.19222398     t=      113.1
 GROUPROTATION> Rotating group COO by     3.905304460038224     
 GROUPROTATION> Rotating group NH2 by     31.02648759334368     
Qu        813 E=      -83.1922241883 steps=  204 RMS= 0.38499E-04 Markov E=    -83.19222398     t=      113.2
 GROUPROTATION> Rotating group CH2CH31 by     137.1716605829197     
 GROUPROTATION> Rotating group CH2CH32 by     122.3877315899460     
 GROUPROTATION> Rotating group O2CH2CH3 by    -127.2500159685470     
Qu        814 E=      -82.4599979627 steps=  290 RMS= 0.99515E-04 Markov E=    -83.19222419     t=      113.4
 GROUPROTATION> Rotating group COO by     6.474158631931077     
 GROUPROTATION> Rotating group NH2 by    -77.14693634367256     
 GROUPROTATION> Rotating group CH2CH31 by     73.00631995258401     
 GROUPROTATION> Rotating group CH2CH32 by    -20.13791914670126     
 GROUPROTATION> Rotating group 2CH2CH3 by    -43.83554381400387     
 GROUPROTATION> Rotating group O2CH2CH3 by     72.26054698976624     
Qu        815 E=      -81.4930446040 steps=  285 RMS= 0.40793E-04 Markov E=    -82.45999796     t=      113.6
 GROUPROTATION> Rotating group COO by     109.5372774336233     
 GROUPROTATION> Rotating group NH2 by     14.02020850984483     
 GROUPROTATION> Rotating group CH2CH32 by    -161.7410428179339     
 GROUPROTATION> Rotating group 2CH2CH3 by     92.44564472031909     
Qu        816 E=      -83.5222693889 steps=  276 RMS= 0.75570E-04 Markov E=    -82.45999796     t=      113.7
 GROUPROTATION> Rotating group COO by    -73.35062889426320     
 GROUPROTATION> Rotating group AMIDE by     140.3320193455229     
 GROUPROTATION> Rotating group CH2CH31 by    -178.0549473834543     
Qu        817 E=      -85.2990021569 steps=  234 RMS= 0.97917E-04 Markov E=    -83.52226939     t=      113.9
 GROUPROTATION> Rotating group NH2 by    -26.18286548674439     
Qu        818 E=      -85.2990021630 steps=  177 RMS= 0.96623E-04 Markov E=    -85.29900216     t=      114.0
 GROUPROTATION> Rotating group COO by     72.55614058192637     
 GROUPROTATION> Rotating group NH2 by    2.5240492346600973E-002
 GROUPROTATION> Rotating group AMIDE by     174.7436123832225     
 GROUPROTATION> Rotating group O2CH2CH3 by     117.7466856854098     
Qu        819 E=      -82.0954054680 steps=  235 RMS= 0.74705E-04 Markov E=    -85.29900216     t=      114.1
 GROUPROTATION> Rotating group COO by     48.48679476598852     
 GROUPROTATION> Rotating group NH2 by     122.7699023357871     
 GROUPROTATION> Rotating group CH2CH32 by    -40.57018118366191     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.8016112083600     
 GROUPROTATION> Rotating group O2CH2CH3 by    -53.38978035009131     
Qu        820 E=      -86.4941402438 steps=  269 RMS= 0.84642E-04 Markov E=    -85.29900216     t=      114.2
 GROUPROTATION> Rotating group CH2CH31 by     16.60903395532385     
 GROUPROTATION> Rotating group 2CH2CH3 by    -105.3883609559396     
Qu        821 E=      -81.3194715664 steps=  233 RMS= 0.77023E-04 Markov E=    -86.49414024     t=      114.4
 GROUPROTATION> Rotating group COO by     139.4055851791137     
Qu        822 E=      -86.4946137448 steps=  206 RMS= 0.81670E-04 Markov E=    -86.49414024     t=      114.5
 GROUPROTATION> Rotating group NH2 by    -132.2099813563079     
 GROUPROTATION> Rotating group AMIDE by    -80.76742978885501     
 GROUPROTATION> Rotating group CH2CH31 by     10.86988743264055     
Qu        823 E=      -87.1065743759 steps=  244 RMS= 0.76259E-04 Markov E=    -86.49461374     t=      114.6
 GROUPROTATION> Rotating group COO by    -129.6235148376123     
 GROUPROTATION> Rotating group 2CH2CH3 by     35.66232209222623     
Qu        824 E=      -87.1066433925 steps=  235 RMS= 0.24248E-04 Markov E=    -87.10657438     t=      114.8
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.0827852918838     
 GROUPROTATION> Rotating group O2CH2CH3 by    -130.1556428651032     
Qu        825 E=      -77.5128806542 steps=  210 RMS= 0.49455E-04 Markov E=    -87.10664339     t=      114.9
 GROUPROTATION> Rotating group NH2 by     69.01488234086257     
 GROUPROTATION> Rotating group CH2CH32 by     39.21350638366705     
 GROUPROTATION> Rotating group O2CH2CH3 by     85.32757333518110     
Qu        826 E=      -85.2990022468 steps=  262 RMS= 0.68094E-04 Markov E=    -87.10664339     t=      115.0
 GROUPROTATION> Rotating group NH2 by    -53.79013861589272     
 GROUPROTATION> Rotating group AMIDE by    -73.68965343064562     
 GROUPROTATION> Rotating group CH2CH32 by    -109.9763183032673     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.6657999780081     
Qu        827 E=      -81.2949119657 steps=  248 RMS= 0.82691E-04 Markov E=    -87.10664339     t=      115.2
 GROUPROTATION> Rotating group COO by     52.44519492956259     
Qu        828 E=      -87.1066433926 steps=  224 RMS= 0.14669E-04 Markov E=    -87.10664339     t=      115.3
 GROUPROTATION> Rotating group COO by     69.82893591424741     
 GROUPROTATION> Rotating group CH2CH31 by     63.15368862098193     
Qu        829 E=      -86.5228725765 steps=  263 RMS= 0.81421E-04 Markov E=    -87.10664339     t=      115.4
 GROUPROTATION> Rotating group COO by     172.5057238647327     
 GROUPROTATION> Rotating group NH2 by     82.51973023234547     
Qu        830 E=      -86.4946138851 steps=  231 RMS= 0.49675E-04 Markov E=    -87.10664339     t=      115.6
 GROUPROTATION> Rotating group COO by     129.0343211055985     
 GROUPROTATION> Rotating group AMIDE by    -16.49309261787011     
 GROUPROTATION> Rotating group CH2CH32 by    -17.29097997112984     
 GROUPROTATION> Rotating group O2CH2CH3 by    -96.95099181240792     
Qu        831 E=      -84.4602847131 steps=  276 RMS= 0.72249E-04 Markov E=    -86.49461389     t=      115.7
 GROUPROTATION> Rotating group COO by    -50.45831043688502     
 GROUPROTATION> Rotating group NH2 by    -42.81561458691751     
 GROUPROTATION> Rotating group AMIDE by     138.9089729534341     
 GROUPROTATION> Rotating group CH2CH31 by    -61.57291863962870     
 GROUPROTATION> Rotating group CH2CH32 by     139.1446302894351     
Qu        832 E=      -84.1687257206 steps=  258 RMS= 0.71979E-04 Markov E=    -86.49461389     t=      115.9
 GROUPROTATION> Rotating group COO by     42.24271327685318     
 GROUPROTATION> Rotating group NH2 by    -128.7339051578804     
 GROUPROTATION> Rotating group CH2CH31 by     74.32950059585475     
Qu        833 E=      -86.4915607239 steps=  235 RMS= 0.33244E-04 Markov E=    -86.49461389     t=      116.0
 GROUPROTATION> Rotating group COO by    -170.0103718175648     
 GROUPROTATION> Rotating group NH2 by    -169.0299886529408     
 GROUPROTATION> Rotating group CH2CH32 by     84.32138744935277     
 GROUPROTATION> Rotating group 2CH2CH3 by    -92.33075251624282     
Qu        834 E=      -83.1954303123 steps=  352 RMS= 0.40902E-04 Markov E=    -86.49156072     t=      116.2
 GROUPROTATION> Rotating group COO by     53.89534865661341     
 GROUPROTATION> Rotating group CH2CH31 by     94.73122344364380     
 GROUPROTATION> Rotating group O2CH2CH3 by     78.97845171036124     
Qu        835 E=      -86.1157318941 steps=  265 RMS= 0.99236E-04 Markov E=    -86.49156072     t=      116.3
 GROUPROTATION> Rotating group COO by    -48.65797310213541     
 GROUPROTATION> Rotating group NH2 by     88.18765732337241     
 GROUPROTATION> Rotating group CH2CH31 by     134.5886505971204     
 GROUPROTATION> Rotating group CH2CH32 by    -66.36353310780869     
 GROUPROTATION> Rotating group O2CH2CH3 by    -128.8749052354066     
Qu        836 E=      -84.2242748946 steps=  240 RMS= 0.64113E-04 Markov E=    -86.49156072     t=      116.5
 GROUPROTATION> Rotating group CH2CH32 by    -99.87581400795730     
Qu        837 E=      -83.5214125065 steps=  217 RMS= 0.54204E-04 Markov E=    -84.22427489     t=      116.6
 GROUPROTATION> Rotating group COO by    -178.2202842761399     
 GROUPROTATION> Rotating group NH2 by     65.94447971704773     
 GROUPROTATION> Rotating group AMIDE by    -16.39609749195559     
 GROUPROTATION> Rotating group CH2CH31 by     6.845495889650781     
 GROUPROTATION> Rotating group CH2CH32 by     39.10920132210588     
Qu        838 E=      -83.4049019532 steps=  228 RMS= 0.34107E-04 Markov E=    -83.52141251     t=      116.7
 GROUPROTATION> Rotating group COO by    -141.3989376833335     
 GROUPROTATION> Rotating group NH2 by     15.78995656011064     
 GROUPROTATION> Rotating group CH2CH32 by     58.73606712207860     
Qu        839 E=      -83.4111093211 steps=  230 RMS= 0.75372E-04 Markov E=    -83.40490195     t=      116.8
 GROUPROTATION> Rotating group NH2 by    -57.72369186694483     
 GROUPROTATION> Rotating group CH2CH31 by    -149.2894381568767     
 GROUPROTATION> Rotating group CH2CH32 by    -57.74939628583518     
 GROUPROTATION> Rotating group 2CH2CH3 by    -36.43123575109942     
Qu        840 E=      -82.3048682316 steps=  247 RMS= 0.83673E-04 Markov E=    -83.41110932     t=      117.0
 GROUPROTATION> Rotating group COO by     23.98365844324981     
 GROUPROTATION> Rotating group NH2 by     101.7241392310584     
 GROUPROTATION> Rotating group CH2CH32 by    -109.5726230946768     
 GROUPROTATION> Rotating group O2CH2CH3 by    -16.29776273522175     
Qu        841 E=      -83.9691277760 steps=  347 RMS= 0.93143E-04 Markov E=    -83.41110932     t=      117.2
 GROUPROTATION> Rotating group COO by    -6.154243447583401     
 GROUPROTATION> Rotating group NH2 by    -17.20483328764458     
 GROUPROTATION> Rotating group 2CH2CH3 by     169.3535219665672     
Qu        842 E=      -79.2669238648 steps=  229 RMS= 0.47287E-04 Markov E=    -83.96912778     t=      117.3
 GROUPROTATION> Rotating group COO by     165.7147466011759     
 GROUPROTATION> Rotating group NH2 by    -60.81315676101961     
 GROUPROTATION> Rotating group CH2CH32 by    -174.8687042916432     
 GROUPROTATION> Rotating group 2CH2CH3 by    -42.86081679113030     
Qu        843 E=      -83.0478439808 steps=  224 RMS= 0.92773E-04 Markov E=    -83.96912778     t=      117.5
 GROUPROTATION> Rotating group NH2 by    -24.08243571064506     
 GROUPROTATION> Rotating group AMIDE by    -31.42855755655626     
 GROUPROTATION> Rotating group 2CH2CH3 by    -83.40250729442766     
Qu        844 E=      -78.9384889505 steps=  209 RMS= 0.89609E-04 Markov E=    -83.96912778     t=      117.6
 GROUPROTATION> Rotating group NH2 by     27.01901670364741     
 GROUPROTATION> Rotating group AMIDE by     12.75201206614105     
 GROUPROTATION> Rotating group CH2CH32 by     159.7696866354386     
Qu        845 E=      -82.6979344786 steps=  207 RMS= 0.65270E-04 Markov E=    -83.96912778     t=      117.7
 GROUPROTATION> Rotating group NH2 by    -178.4420002540980     
 GROUPROTATION> Rotating group AMIDE by     98.48979999303752     
Qu        846 E=      -79.8291631109 steps=  248 RMS= 0.67340E-04 Markov E=    -83.96912778     t=      117.8
 GROUPROTATION> Rotating group COO by    -34.29104458625356     
 GROUPROTATION> Rotating group AMIDE by    -152.4884662234506     
Qu        847 E=      -80.8333567916 steps=  207 RMS= 0.47727E-04 Markov E=    -83.96912778     t=      117.9
 GROUPROTATION> Rotating group COO by     165.9190391342040     
 GROUPROTATION> Rotating group NH2 by     102.2073034010669     
 GROUPROTATION> Rotating group CH2CH32 by     21.96864272824610     
Qu        848 E=      -83.3641226148 steps=  187 RMS= 0.68739E-04 Markov E=    -83.96912778     t=      118.0
 GROUPROTATION> Rotating group COO by     151.1631281803595     
 GROUPROTATION> Rotating group CH2CH31 by    -157.9349708453505     
Qu        849 E=      -85.1185587015 steps=  220 RMS= 0.86422E-04 Markov E=    -83.96912778     t=      118.2
 GROUPROTATION> Rotating group NH2 by    -25.57100899382094     
 GROUPROTATION> Rotating group AMIDE by     156.1591461638849     
 GROUPROTATION> Rotating group CH2CH31 by    -20.93914365161565     
Qu        850 E=      -82.0954056280 steps=  253 RMS= 0.38764E-04 Markov E=    -85.11855870     t=      118.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -129.4666634191992     
 GROUPROTATION> Rotating group AMIDE by     84.55383756317403     
 GROUPROTATION> Rotating group CH2CH31 by    -175.4952115696349     
 GROUPROTATION> Rotating group O2CH2CH3 by     164.1999440757976     
Qu        851 E=      -86.6147508010 steps=  395 RMS= 0.86659E-04 Markov E=    -85.11855870     t=      118.6
 GROUPROTATION> Rotating group NH2 by     41.88478672732853     
 GROUPROTATION> Rotating group 2CH2CH3 by     141.0447613052596     
Qu        852 E=      -82.7037732370 steps=  287 RMS= 0.55611E-04 Markov E=    -86.61475080     t=      118.7
Qu        853 E=      -86.6147508010 steps=    0 RMS= 0.86659E-04 Markov E=    -86.61475080     t=      118.7
 GROUPROTATION> Rotating group COO by     133.4066887034024     
 GROUPROTATION> Rotating group NH2 by    -85.86051681820237     
 GROUPROTATION> Rotating group CH2CH31 by     49.91988774647394     
 GROUPROTATION> Rotating group 2CH2CH3 by     99.17062238820110     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.05936622076641     
Qu        854 E=      -85.0553496079 steps=  238 RMS= 0.58195E-04 Markov E=    -86.61475080     t=      118.8
 GROUPROTATION> Rotating group COO by    -59.42620638619560     
 GROUPROTATION> Rotating group NH2 by    -41.40155295329827     
 GROUPROTATION> Rotating group CH2CH31 by     42.91309959128322     
Qu        855 E=      -85.0553495627 steps=  225 RMS= 0.51391E-04 Markov E=    -85.05534961     t=      119.0
 GROUPROTATION> Rotating group AMIDE by     162.3238475039124     
 GROUPROTATION> Rotating group 2CH2CH3 by     35.41582477839222     
Qu        856 E=      -83.3799315105 steps=  260 RMS= 0.78547E-04 Markov E=    -85.05534956     t=      119.1
 GROUPROTATION> Rotating group NH2 by    -118.8353813718228     
 GROUPROTATION> Rotating group AMIDE by    -22.91377283188600     
 GROUPROTATION> Rotating group CH2CH31 by    -62.67860368234034     
 GROUPROTATION> Rotating group O2CH2CH3 by     147.9662619395833     
Qu        857 E=      -84.1459063135 steps=  324 RMS= 0.66706E-04 Markov E=    -85.05534956     t=      119.3
 GROUPROTATION> Rotating group AMIDE by    -71.25412167868485     
 GROUPROTATION> Rotating group CH2CH31 by    -37.54177056547796     
 GROUPROTATION> Rotating group 2CH2CH3 by    -20.81176964026021     
Qu        858 E=      -85.0235474033 steps=  267 RMS= 0.67512E-04 Markov E=    -85.05534956     t=      119.5
 GROUPROTATION> Rotating group COO by     90.63955841276210     
 GROUPROTATION> Rotating group NH2 by     67.04072840768623     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.5869327946651     
Qu        859 E=      -86.6049920449 steps=  277 RMS= 0.42072E-04 Markov E=    -85.02354740     t=      119.6
 GROUPROTATION> Rotating group CH2CH32 by    -116.7806611933808     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.1780947318350     
Qu        860 E=      -81.5050792804 steps=  315 RMS= 0.68427E-04 Markov E=    -86.60499204     t=      119.8
 GROUPROTATION> Rotating group COO by    -50.67736620126355     
 GROUPROTATION> Rotating group NH2 by     27.57498376980121     
 GROUPROTATION> Rotating group CH2CH32 by    -59.25609143537802     
 GROUPROTATION> Rotating group O2CH2CH3 by    -178.8956963280928     
Qu        861 E=      -83.9309951451 steps=  251 RMS= 0.54452E-04 Markov E=    -86.60499204     t=      119.9
 GROUPROTATION> Rotating group COO by    -116.5394899710442     
 GROUPROTATION> Rotating group AMIDE by    -83.24863553857254     
Qu        862 E=      -86.5756349557 steps=  240 RMS= 0.91749E-04 Markov E=    -86.60499204     t=      120.1
 GROUPROTATION> Rotating group COO by     162.5653077220873     
 GROUPROTATION> Rotating group CH2CH31 by    -158.3645553446158     
 GROUPROTATION> Rotating group CH2CH32 by    -71.34763863397276     
Qu        863 E=      -85.7896613845 steps=  241 RMS= 0.99120E-04 Markov E=    -86.57563496     t=      120.2
 GROUPROTATION> Rotating group COO by     47.22456919256598     
 GROUPROTATION> Rotating group NH2 by     126.4791638998480     
 GROUPROTATION> Rotating group CH2CH31 by     125.4362474706637     
 GROUPROTATION> Rotating group 2CH2CH3 by     25.73583360869448     
Qu        864 E=      -85.3725957468 steps=  245 RMS= 0.46379E-04 Markov E=    -85.78966138     t=      120.3
 GROUPROTATION> Rotating group NH2 by    -136.9684733653527     
 GROUPROTATION> Rotating group AMIDE by    -18.10517074540222     
 GROUPROTATION> Rotating group CH2CH31 by     76.40800960626544     
 GROUPROTATION> Rotating group O2CH2CH3 by    0.3929155669106166     
Qu        865 E=      -83.6816620393 steps=  300 RMS= 0.85017E-04 Markov E=    -85.37259575     t=      120.5
 GROUPROTATION> Rotating group COO by    -74.81224730064743     
 GROUPROTATION> Rotating group NH2 by     23.50466830635796     
 GROUPROTATION> Rotating group AMIDE by     63.41549505458207     
 GROUPROTATION> Rotating group CH2CH31 by     29.27998784205004     
Qu        866 E=      -83.6816620402 steps=  256 RMS= 0.49692E-04 Markov E=    -83.68166204     t=      120.7
 GROUPROTATION> Rotating group COO by     20.24825885099116     
 GROUPROTATION> Rotating group NH2 by    -95.94782844177125     
 GROUPROTATION> Rotating group AMIDE by     48.45628807929332     
 GROUPROTATION> Rotating group CH2CH31 by     15.38267200072847     
Qu        867 E=      -82.8102684622 steps=  229 RMS= 0.89205E-04 Markov E=    -83.68166204     t=      120.8
 GROUPROTATION> Rotating group COO by    -38.92580293905348     
 GROUPROTATION> Rotating group NH2 by    -55.29170664535426     
 GROUPROTATION> Rotating group AMIDE by     176.3779346456760     
 GROUPROTATION> Rotating group 2CH2CH3 by    -150.9922312106788     
 GROUPROTATION> Rotating group O2CH2CH3 by     72.44137195434679     
Qu        868 E=      -72.9685459595 steps=  257 RMS= 0.35961E-04 Markov E=    -82.81026846     t=      120.9
 GROUPROTATION> Rotating group COO by    -110.6870357428337     
 GROUPROTATION> Rotating group AMIDE by     151.2189441550059     
 GROUPROTATION> Rotating group CH2CH32 by     139.4265231769122     
 GROUPROTATION> Rotating group 2CH2CH3 by     100.1982723604449     
Qu        869 E=      -82.1632819735 steps=  283 RMS= 0.55929E-04 Markov E=    -82.81026846     t=      121.1
 GROUPROTATION> Rotating group COO by     2.598821785468588     
 GROUPROTATION> Rotating group NH2 by     99.37282478650063     
 GROUPROTATION> Rotating group AMIDE by     54.18004636419300     
Qu        870 E=      -83.1495807034 steps=  240 RMS= 0.26886E-04 Markov E=    -82.16328197     t=      121.2
 GROUPROTATION> Rotating group COO by     111.3502661164909     
 GROUPROTATION> Rotating group NH2 by    -127.5819089838751     
 GROUPROTATION> Rotating group 2CH2CH3 by     14.39898163205272     
Qu        871 E=      -82.1644268202 steps=  219 RMS= 0.47201E-04 Markov E=    -83.14958070     t=      121.4
 GROUPROTATION> Rotating group AMIDE by    -169.2194568835359     
 GROUPROTATION> Rotating group CH2CH31 by     163.0241925615332     
Qu        872 E=      -85.7318695840 steps=  220 RMS= 0.19901E-04 Markov E=    -83.14958070     t=      121.5
 GROUPROTATION> Rotating group COO by    -93.34371205047391     
 GROUPROTATION> Rotating group AMIDE by     60.78076712094726     
 GROUPROTATION> Rotating group CH2CH31 by    -109.3653436582148     
 GROUPROTATION> Rotating group CH2CH32 by    -124.2830155046681     
Qu        873 E=      -82.9534252990 steps=  291 RMS= 0.99100E-04 Markov E=    -85.73186958     t=      121.6
 GROUPROTATION> Rotating group COO by    -110.0923400693992     
 GROUPROTATION> Rotating group CH2CH31 by    -168.5885637822170     
 GROUPROTATION> Rotating group CH2CH32 by    -62.20096425200934     
 GROUPROTATION> Rotating group 2CH2CH3 by     112.4132403050730     
Qu        874 E=      -75.9557479895 steps=  270 RMS= 0.85415E-04 Markov E=    -85.73186958     t=      121.8
 GROUPROTATION> Rotating group COO by    -55.49645109360353     
 GROUPROTATION> Rotating group NH2 by    -179.7813821305787     
 GROUPROTATION> Rotating group 2CH2CH3 by     46.13025236095570     
 GROUPROTATION> Rotating group O2CH2CH3 by     77.11777061300414     
Qu        875 E=      -85.7232285662 steps=  311 RMS= 0.75574E-04 Markov E=    -85.73186958     t=      122.0
 GROUPROTATION> Rotating group COO by    -113.3732598234218     
 GROUPROTATION> Rotating group NH2 by     6.142835685154626     
 GROUPROTATION> Rotating group AMIDE by    -120.0194505118343     
 GROUPROTATION> Rotating group CH2CH31 by    -125.1481037103364     
 GROUPROTATION> Rotating group 2CH2CH3 by    0.1879442641569717     
Qu        876 E=      -83.1261790348 steps=  242 RMS= 0.34097E-04 Markov E=    -85.72322857     t=      122.1
 GROUPROTATION> Rotating group COO by    -68.36000415903602     
 GROUPROTATION> Rotating group NH2 by     8.049790571365145     
 GROUPROTATION> Rotating group CH2CH31 by     128.4620136942665     
 GROUPROTATION> Rotating group CH2CH32 by    -81.09095872727229     
 GROUPROTATION> Rotating group O2CH2CH3 by    -62.18373676624781     
Qu        877 E=      -86.7211449189 steps=  297 RMS= 0.77942E-04 Markov E=    -85.72322857     t=      122.3
 GROUPROTATION> Rotating group 2CH2CH3 by     131.9932903755509     
Qu        878 E=      -81.4983098449 steps=  237 RMS= 0.40818E-04 Markov E=    -86.72114492     t=      122.4
 GROUPROTATION> Rotating group NH2 by    -106.8296985294396     
 GROUPROTATION> Rotating group CH2CH32 by     78.63344834393497     
Qu        879 E=      -85.0035496088 steps=  221 RMS= 0.81253E-04 Markov E=    -86.72114492     t=      122.5
 GROUPROTATION> Rotating group NH2 by    -36.43155791422096     
 GROUPROTATION> Rotating group AMIDE by    -130.2791263380664     
 GROUPROTATION> Rotating group CH2CH31 by    -83.29317440883995     
Qu        880 E=      -82.5198889231 steps=  228 RMS= 0.96688E-04 Markov E=    -85.00354961     t=      122.7
 GROUPROTATION> Rotating group NH2 by     48.38760213854099     
 GROUPROTATION> Rotating group AMIDE by    -34.14709120130131     
Qu        881 E=      -86.0791225759 steps=  223 RMS= 0.59020E-04 Markov E=    -85.00354961     t=      122.8
 GROUPROTATION> Rotating group COO by     119.0897240515062     
 GROUPROTATION> Rotating group CH2CH31 by    -111.0912779502428     
 GROUPROTATION> Rotating group CH2CH32 by     124.4478476135237     
 GROUPROTATION> Rotating group O2CH2CH3 by    -84.72919748970405     
Qu        882 E=      -84.3247751421 steps=  299 RMS= 0.65597E-04 Markov E=    -86.07912258     t=      123.0
 GROUPROTATION> Rotating group COO by     15.88425158979658     
 GROUPROTATION> Rotating group NH2 by     124.6649093733899     
 GROUPROTATION> Rotating group O2CH2CH3 by    -9.159519579466062     
Qu        883 E=      -85.1434362314 steps=  205 RMS= 0.67838E-04 Markov E=    -86.07912258     t=      123.1
 GROUPROTATION> Rotating group AMIDE by     15.36310761520811     
 GROUPROTATION> Rotating group CH2CH32 by    -88.72837632485991     
Qu        884 E=      -85.9939697033 steps=  216 RMS= 0.84382E-04 Markov E=    -85.14343623     t=      123.2
 GROUPROTATION> Rotating group COO by    -157.6687557434078     
 GROUPROTATION> Rotating group NH2 by    -20.64473982649814     
 GROUPROTATION> Rotating group CH2CH31 by     89.14816097232860     
 GROUPROTATION> Rotating group CH2CH32 by     121.8547141825302     
 GROUPROTATION> Rotating group 2CH2CH3 by    -50.55915404023533     
Qu        885 E=      -84.5865804579 steps=  239 RMS= 0.53629E-04 Markov E=    -85.99396970     t=      123.3
 GROUPROTATION> Rotating group COO by    -61.93277634106725     
 GROUPROTATION> Rotating group 2CH2CH3 by    -93.82168636472522     
 GROUPROTATION> Rotating group O2CH2CH3 by     156.7000865358918     
Qu        886 E=      -82.1881187060 steps=  241 RMS= 0.75654E-04 Markov E=    -85.99396970     t=      123.5
 GROUPROTATION> Rotating group COO by     179.3737048282336     
 GROUPROTATION> Rotating group NH2 by     123.3857047801156     
 GROUPROTATION> Rotating group CH2CH32 by     160.5433925390853     
Qu        887 E=      -85.0048759454 steps=  254 RMS= 0.42038E-04 Markov E=    -85.99396970     t=      123.6
 GROUPROTATION> Rotating group NH2 by     44.88441567397751     
 GROUPROTATION> Rotating group CH2CH31 by    -159.8290632879753     
Qu        888 E=      -85.2591839838 steps=  235 RMS= 0.57598E-04 Markov E=    -85.99396970     t=      123.7
 GROUPROTATION> Rotating group NH2 by     134.4067658536855     
 GROUPROTATION> Rotating group 2CH2CH3 by     88.01433232612057     
 GROUPROTATION> Rotating group O2CH2CH3 by     52.90793622091255     
Qu        889 E=      -81.2714280372 steps=  251 RMS= 0.96788E-04 Markov E=    -85.25918398     t=      123.9
 GROUPROTATION> Rotating group COO by    -106.3628698808076     
 GROUPROTATION> Rotating group CH2CH31 by     141.9977698608069     
Qu        890 E=      -85.9953237812 steps=  222 RMS= 0.69950E-04 Markov E=    -85.25918398     t=      124.0
 GROUPROTATION> Rotating group COO by    -164.0141604407357     
 GROUPROTATION> Rotating group NH2 by     96.47823890238547     
 GROUPROTATION> Rotating group CH2CH31 by    -132.5556604038867     
Qu        891 E=      -84.7821069552 steps=  228 RMS= 0.82569E-04 Markov E=    -85.99532378     t=      124.1
 GROUPROTATION> Rotating group COO by    -15.47161317713810     
 GROUPROTATION> Rotating group AMIDE by    -155.4971563785368     
 GROUPROTATION> Rotating group CH2CH32 by     43.66765302126404     
 GROUPROTATION> Rotating group O2CH2CH3 by    -97.84638135688806     
Qu        892 E=      -82.8962026944 steps=  297 RMS= 0.55314E-04 Markov E=    -84.78210696     t=      124.3
 GROUPROTATION> Rotating group COO by    -54.10319287997048     
 GROUPROTATION> Rotating group NH2 by    -101.3314742990528     
 GROUPROTATION> Rotating group CH2CH32 by    -30.42342704298100     
Qu        893 E=      -85.2591839829 steps=  214 RMS= 0.40904E-04 Markov E=    -84.78210696     t=      124.4
 GROUPROTATION> Rotating group COO by    -53.05792772853638     
 GROUPROTATION> Rotating group CH2CH31 by    -66.04428023340149     
Qu        894 E=      -82.4288575934 steps=  251 RMS= 0.53093E-04 Markov E=    -85.25918398     t=      124.5
 GROUPROTATION> Rotating group COO by     140.3050490703095     
 GROUPROTATION> Rotating group NH2 by    -2.421015484242881     
 GROUPROTATION> Rotating group AMIDE by     46.21264979117618     
Qu        895 E=      -85.2608132408 steps=  230 RMS= 0.43931E-04 Markov E=    -85.25918398     t=      124.7
 GROUPROTATION> Rotating group NH2 by    -109.6005828698248     
 GROUPROTATION> Rotating group CH2CH31 by     98.49088145130482     
Qu        896 E=      -86.7227532660 steps=  208 RMS= 0.64825E-04 Markov E=    -85.26081324     t=      124.8
 GROUPROTATION> Rotating group COO by    -45.83970153567577     
 GROUPROTATION> Rotating group NH2 by     24.13553925065973     
 GROUPROTATION> Rotating group CH2CH31 by     124.0983346927214     
 GROUPROTATION> Rotating group CH2CH32 by    -15.12261913617260     
 GROUPROTATION> Rotating group 2CH2CH3 by    -115.0013854699303     
Qu        897 E=      -83.7229975727 steps=  249 RMS= 0.28442E-04 Markov E=    -86.72275327     t=      124.9
 GROUPROTATION> Rotating group COO by     32.77496907300688     
 GROUPROTATION> Rotating group NH2 by     141.3646066195026     
 GROUPROTATION> Rotating group AMIDE by    -124.9598350859474     
 GROUPROTATION> Rotating group CH2CH31 by    -12.81741444046100     
 GROUPROTATION> Rotating group O2CH2CH3 by     84.95075978645960     
Qu        898 E=      -84.4001638489 steps=  307 RMS= 0.85431E-04 Markov E=    -86.72275327     t=      125.1
 GROUPROTATION> Rotating group NH2 by     164.0835772697912     
 GROUPROTATION> Rotating group AMIDE by     138.8777891839834     
 GROUPROTATION> Rotating group CH2CH31 by    -120.4653069219027     
Qu        899 E=      -83.2771849602 steps=  235 RMS= 0.89097E-04 Markov E=    -86.72275327     t=      125.2
 GROUPROTATION> Rotating group COO by     23.10533229487422     
 GROUPROTATION> Rotating group NH2 by     127.3474648935715     
 GROUPROTATION> Rotating group AMIDE by     178.3138237096634     
 GROUPROTATION> Rotating group CH2CH32 by    -50.91920992380806     
Qu        900 E=      -84.4001638496 steps=  230 RMS= 0.49800E-04 Markov E=    -86.72275327     t=      125.4
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -91.23788589665854     
 GROUPROTATION> Rotating group NH2 by     174.9789492641029     
 GROUPROTATION> Rotating group AMIDE by     146.5776490500215     
 GROUPROTATION> Rotating group CH2CH32 by     100.6005227956735     
 GROUPROTATION> Rotating group 2CH2CH3 by    -86.18073533649033     
Qu        901 E=      -86.5683892151 steps=  264 RMS= 0.96857E-04 Markov E=    -84.40016385     t=      125.5
 GROUPROTATION> Rotating group NH2 by     117.0943211766711     
 GROUPROTATION> Rotating group CH2CH31 by    -38.92143162005462     
 GROUPROTATION> Rotating group CH2CH32 by    -50.64374563838875     
Qu        902 E=      -86.1792836100 steps=  236 RMS= 0.79492E-04 Markov E=    -86.56838922     t=      125.7
 GROUPROTATION> Rotating group COO by     13.91639230744921     
 GROUPROTATION> Rotating group AMIDE by     2.890756638391370     
 GROUPROTATION> Rotating group CH2CH31 by     2.033779744043223     
 GROUPROTATION> Rotating group CH2CH32 by     161.3291371856905     
Qu        903 E=      -85.2979148168 steps=  236 RMS= 0.82204E-04 Markov E=    -86.17928361     t=      125.8
 GROUPROTATION> Rotating group AMIDE by     76.90513454860613     
 GROUPROTATION> Rotating group CH2CH32 by    -126.6498271964846     
Qu        904 E=      -86.2174101635 steps=  246 RMS= 0.34855E-04 Markov E=    -85.29791482     t=      125.9
 GROUPROTATION> Rotating group 2CH2CH3 by     123.6987507287342     
Qu        905 E=      -85.1841458273 steps=  258 RMS= 0.95271E-04 Markov E=    -86.21741016     t=      126.1
 GROUPROTATION> Rotating group NH2 by     10.16337803861560     
 GROUPROTATION> Rotating group AMIDE by    -118.8387645559914     
 GROUPROTATION> Rotating group O2CH2CH3 by    -178.8044977531416     
Qu        906 E=      -80.7856324935 steps=  241 RMS= 0.86800E-04 Markov E=    -86.21741016     t=      126.2
 GROUPROTATION> Rotating group COO by    -13.91680835659790     
 GROUPROTATION> Rotating group NH2 by    -158.7675832172060     
 GROUPROTATION> Rotating group AMIDE by     13.77707026679047     
 GROUPROTATION> Rotating group CH2CH32 by    -161.4478357729833     
Qu        907 E=      -85.8371886653 steps=  222 RMS= 0.86439E-04 Markov E=    -86.21741016     t=      126.3
 GROUPROTATION> Rotating group NH2 by    -58.72888766452837     
 GROUPROTATION> Rotating group AMIDE by    -43.79463010615648     
 GROUPROTATION> Rotating group 2CH2CH3 by     121.6394107696938     
 GROUPROTATION> Rotating group O2CH2CH3 by    -154.5914185168374     
Qu        908 E=      -83.4089488336 steps=  242 RMS= 0.84689E-04 Markov E=    -85.83718867     t=      126.5
 GROUPROTATION> Rotating group COO by    -175.4621331945832     
 GROUPROTATION> Rotating group NH2 by     81.71261417445159     
 GROUPROTATION> Rotating group AMIDE by    -11.92266050743379     
Qu        909 E=      -85.4281135377 steps=  217 RMS= 0.40856E-04 Markov E=    -85.83718867     t=      126.6
 GROUPROTATION> Rotating group CH2CH32 by     175.8495362276849     
Qu        910 E=      -86.2135215737 steps=  234 RMS= 0.45112E-04 Markov E=    -85.42811354     t=      126.7
 GROUPROTATION> Rotating group COO by    -101.9881043321311     
 GROUPROTATION> Rotating group NH2 by    -75.60511729920238     
 GROUPROTATION> Rotating group AMIDE by     78.18164801808818     
 GROUPROTATION> Rotating group CH2CH31 by     44.22885485205281     
Qu        911 E=      -86.5830171314 steps=  282 RMS= 0.99588E-04 Markov E=    -86.21352157     t=      126.9
 GROUPROTATION> Rotating group COO by    -173.7849022162068     
 GROUPROTATION> Rotating group NH2 by    -31.04535768476639     
 GROUPROTATION> Rotating group AMIDE by     61.09100342952014     
 GROUPROTATION> Rotating group CH2CH32 by    -28.84204635574668     
Qu        912 E=      -86.5973687015 steps=  222 RMS= 0.55639E-04 Markov E=    -86.58301713     t=      127.0
 GROUPROTATION> Rotating group COO by    -28.49877195982559     
 GROUPROTATION> Rotating group NH2 by     1.662630887193703     
 GROUPROTATION> Rotating group CH2CH31 by    -70.95997806327027     
 GROUPROTATION> Rotating group CH2CH32 by    -2.326980742964730     
 GROUPROTATION> Rotating group O2CH2CH3 by     143.4166404451345     
Qu        913 E=      -84.7277109983 steps=  280 RMS= 0.41772E-04 Markov E=    -86.59736870     t=      127.2
 GROUPROTATION> Rotating group O2CH2CH3 by     16.61056352708582     
Qu        914 E=      -86.5973688199 steps=  209 RMS= 0.45475E-04 Markov E=    -86.59736870     t=      127.3
 GROUPROTATION> Rotating group COO by    -101.6851555714534     
 GROUPROTATION> Rotating group NH2 by     171.2797379993961     
 GROUPROTATION> Rotating group 2CH2CH3 by    -8.917407921489310     
Qu        915 E=      -86.1902105013 steps=  217 RMS= 0.78565E-04 Markov E=    -86.59736882     t=      127.4
 GROUPROTATION> Rotating group COO by     21.84454441914371     
 GROUPROTATION> Rotating group CH2CH31 by     177.1663475397481     
 GROUPROTATION> Rotating group CH2CH32 by    -36.98485683829728     
Qu        916 E=      -86.4837170265 steps=  234 RMS= 0.63041E-04 Markov E=    -86.19021050     t=      127.5
 GROUPROTATION> Rotating group NH2 by     135.0683991501879     
Qu        917 E=      -85.9932345010 steps=  226 RMS= 0.74923E-04 Markov E=    -86.48371703     t=      127.7
 GROUPROTATION> Rotating group COO by    -63.15584127245896     
 GROUPROTATION> Rotating group NH2 by     30.88978150599132     
 GROUPROTATION> Rotating group AMIDE by    -122.5424450636814     
 GROUPROTATION> Rotating group CH2CH31 by     70.81122105483378     
 GROUPROTATION> Rotating group CH2CH32 by    -36.73733624259120     
Qu        918 E=      -83.6264783974 steps=  256 RMS= 0.83953E-04 Markov E=    -85.99323450     t=      127.8
 GROUPROTATION> Rotating group NH2 by    -146.3506495082485     
 GROUPROTATION> Rotating group AMIDE by    -160.7385229550717     
Qu        919 E=      -84.9498892438 steps=  217 RMS= 0.50316E-04 Markov E=    -85.99323450     t=      127.9
 GROUPROTATION> Rotating group COO by     92.81093587940292     
 GROUPROTATION> Rotating group NH2 by     104.6751192029537     
 GROUPROTATION> Rotating group AMIDE by     22.32975503210108     
 GROUPROTATION> Rotating group O2CH2CH3 by     139.8398766852459     
Qu        920 E=      -85.2596650240 steps=  307 RMS= 0.39137E-04 Markov E=    -85.99323450     t=      128.1
 GROUPROTATION> Rotating group COO by     76.09872781661740     
 GROUPROTATION> Rotating group CH2CH31 by    -139.2309650237076     
 GROUPROTATION> Rotating group CH2CH32 by    -165.8085784217410     
Qu        921 E=      -86.7306610634 steps=  231 RMS= 0.23674E-04 Markov E=    -85.25966502     t=      128.2
 GROUPROTATION> Rotating group NH2 by     131.1814314215198     
 GROUPROTATION> Rotating group AMIDE by     85.78730260331766     
Qu        922 E=      -85.9953239072 steps=  251 RMS= 0.95305E-04 Markov E=    -86.73066106     t=      128.4
 GROUPROTATION> Rotating group COO by     20.66148811289249     
 GROUPROTATION> Rotating group NH2 by    -38.73213674221156     
 GROUPROTATION> Rotating group 2CH2CH3 by    -80.64429417981053     
Qu        923 E=      -85.8059895909 steps=  253 RMS= 0.68996E-04 Markov E=    -86.73066106     t=      128.5
 GROUPROTATION> Rotating group AMIDE by    -177.1521487364901     
 GROUPROTATION> Rotating group CH2CH31 by     132.2794881758834     
Qu        924 E=      -80.9346631710 steps=  244 RMS= 0.49469E-04 Markov E=    -86.73066106     t=      128.7
 GROUPROTATION> Rotating group COO by    -135.1275291233996     
 GROUPROTATION> Rotating group NH2 by     26.36713931144781     
 GROUPROTATION> Rotating group CH2CH31 by    -111.8339358878680     
 GROUPROTATION> Rotating group CH2CH32 by    -174.0710883594066     
Qu        925 E=      -84.2172699549 steps=  247 RMS= 0.48071E-04 Markov E=    -86.73066106     t=      128.8
 GROUPROTATION> Rotating group COO by     99.18817758940365     
 GROUPROTATION> Rotating group CH2CH32 by    -139.5880937351922     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.5137817003596     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.5466551355630     
Qu        926 E=      -82.6648272695 steps=  244 RMS= 0.69949E-04 Markov E=    -86.73066106     t=      128.9
 GROUPROTATION> Rotating group COO by    -53.60241972995687     
 GROUPROTATION> Rotating group AMIDE by    -131.9990648964411     
 GROUPROTATION> Rotating group CH2CH32 by    -173.3420345974883     
 GROUPROTATION> Rotating group O2CH2CH3 by    -132.1174975981017     
Qu        927 E=      -80.1776190136 steps=  237 RMS= 0.99205E-04 Markov E=    -86.73066106     t=      129.1
 GROUPROTATION> Rotating group COO by    -92.86585264474355     
 GROUPROTATION> Rotating group AMIDE by     71.25732767893543     
 GROUPROTATION> Rotating group CH2CH31 by     116.9628111120412     
Qu        928 E=      -82.8466111678 steps=  252 RMS= 0.95445E-04 Markov E=    -86.73066106     t=      129.2
 GROUPROTATION> Rotating group NH2 by     170.4807072422341     
 GROUPROTATION> Rotating group AMIDE by     177.1681455630367     
 GROUPROTATION> Rotating group CH2CH32 by     117.4033893174788     
 GROUPROTATION> Rotating group 2CH2CH3 by    -49.98997777370472     
 GROUPROTATION> Rotating group O2CH2CH3 by    -87.56137606442881     
Qu        929 E=      -84.1727246178 steps=  216 RMS= 0.80511E-04 Markov E=    -86.73066106     t=      129.3
 GROUPROTATION> Rotating group CH2CH32 by    -93.49830348517864     
 GROUPROTATION> Rotating group 2CH2CH3 by     48.33007438438049     
Qu        930 E=      -86.4642810631 steps=  264 RMS= 0.38991E-04 Markov E=    -86.73066106     t=      129.5
 GROUPROTATION> Rotating group NH2 by    -113.9040158324919     
 GROUPROTATION> Rotating group 2CH2CH3 by    -36.09283596619802     
Qu        931 E=      -85.3907599423 steps=  239 RMS= 0.50097E-04 Markov E=    -86.46428106     t=      129.6
 GROUPROTATION> Rotating group CH2CH31 by     177.0084315243732     
 GROUPROTATION> Rotating group O2CH2CH3 by    -171.2230658363248     
Qu        932 E=      -82.7670776889 steps=  220 RMS= 0.61168E-04 Markov E=    -86.46428106     t=      129.7
 GROUPROTATION> Rotating group COO by    -30.53561772748680     
 GROUPROTATION> Rotating group NH2 by     63.26356435345451     
 GROUPROTATION> Rotating group AMIDE by    -64.91599204569991     
Qu        933 E=      -86.4642809753 steps=  239 RMS= 0.63375E-04 Markov E=    -86.46428106     t=      129.9
 GROUPROTATION> Rotating group COO by     127.8647468726645     
 GROUPROTATION> Rotating group AMIDE by     100.6200686444417     
Qu        934 E=      -86.4529458522 steps=  262 RMS= 0.37119E-04 Markov E=    -86.46428098     t=      130.0
 GROUPROTATION> Rotating group NH2 by    -114.3245739538308     
 GROUPROTATION> Rotating group CH2CH32 by    -16.65833992520848     
Qu        935 E=      -85.3908148614 steps=  216 RMS= 0.50227E-04 Markov E=    -86.45294585     t=      130.1
 GROUPROTATION> Rotating group COO by    -111.8832833385214     
 GROUPROTATION> Rotating group NH2 by     78.52798694384579     
 GROUPROTATION> Rotating group CH2CH32 by    -166.5466682432613     
 GROUPROTATION> Rotating group 2CH2CH3 by     40.53109007964800     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.1856227784497     
Qu        936 E=      -82.4919959484 steps=  295 RMS= 0.58997E-04 Markov E=    -86.45294585     t=      130.3
 GROUPROTATION> Rotating group COO by    -157.5849087435793     
 GROUPROTATION> Rotating group CH2CH31 by     14.41584009777645     
 GROUPROTATION> Rotating group CH2CH32 by     59.66990857475108     
Qu        937 E=      -86.4562270989 steps=  227 RMS= 0.93887E-04 Markov E=    -86.45294585     t=      130.4
 GROUPROTATION> Rotating group COO by    -130.4223556362851     
 GROUPROTATION> Rotating group CH2CH32 by    -111.0074450034962     
Qu        938 E=      -86.0791226743 steps=  211 RMS= 0.25975E-04 Markov E=    -86.45622710     t=      130.5
 GROUPROTATION> Rotating group NH2 by     172.4864700267238     
 GROUPROTATION> Rotating group AMIDE by    -164.6177050576587     
Qu        939 E=      -84.1562851280 steps=  201 RMS= 0.52063E-04 Markov E=    -86.07912267     t=      130.7
 GROUPROTATION> Rotating group NH2 by    -82.87077258920475     
 GROUPROTATION> Rotating group CH2CH32 by    -158.8761954681086     
 GROUPROTATION> Rotating group O2CH2CH3 by     60.01613643254047     
Qu        940 E=      -85.6573900235 steps=  285 RMS= 0.49430E-04 Markov E=    -86.07912267     t=      130.8
 GROUPROTATION> Rotating group COO by     74.08655259898460     
 GROUPROTATION> Rotating group NH2 by    -160.7619087841336     
 GROUPROTATION> Rotating group AMIDE by    -60.67829646103612     
 GROUPROTATION> Rotating group CH2CH31 by     9.883030070528903     
 GROUPROTATION> Rotating group CH2CH32 by     37.02198432305515     
 GROUPROTATION> Rotating group 2CH2CH3 by     70.74124982445529     
Qu        941 E=      -81.0531626625 steps=  343 RMS= 0.99492E-04 Markov E=    -85.65739002     t=      131.0
 GROUPROTATION> Rotating group AMIDE by     125.2833539339138     
Qu        942 E=      -83.6272697109 steps=  288 RMS= 0.23467E-04 Markov E=    -85.65739002     t=      131.2
 GROUPROTATION> Rotating group COO by    -64.30385067658229     
 GROUPROTATION> Rotating group NH2 by    -117.2960227157409     
 GROUPROTATION> Rotating group AMIDE by    -131.7531582099479     
 GROUPROTATION> Rotating group CH2CH32 by     171.4847362474989     
Qu        943 E=      -84.1562851935 steps=  277 RMS= 0.75690E-04 Markov E=    -85.65739002     t=      131.4
 GROUPROTATION> Rotating group COO by    -121.1177592302294     
 GROUPROTATION> Rotating group NH2 by    -121.7071947182022     
 GROUPROTATION> Rotating group CH2CH31 by    -50.36586681054260     
 GROUPROTATION> Rotating group CH2CH32 by    -156.5523928475324     
Qu        944 E=      -85.7060238693 steps=  241 RMS= 0.86113E-04 Markov E=    -85.65739002     t=      131.5
 GROUPROTATION> Rotating group COO by     170.7202238617932     
 GROUPROTATION> Rotating group NH2 by    -112.6785316995056     
 GROUPROTATION> Rotating group AMIDE by    -86.97480624310077     
 GROUPROTATION> Rotating group CH2CH32 by     68.11927869917828     
 GROUPROTATION> Rotating group 2CH2CH3 by    -101.9066621637723     
Qu        945 E=      -83.6722809435 steps=  266 RMS= 0.87471E-04 Markov E=    -85.70602387     t=      131.6
Qu        946 E=      -85.7060238693 steps=    0 RMS= 0.86113E-04 Markov E=    -85.70602387     t=      131.6
 GROUPROTATION> Rotating group NH2 by    -120.8794666652145     
 GROUPROTATION> Rotating group AMIDE by     31.65470239666241     
 GROUPROTATION> Rotating group CH2CH31 by    -30.89008535811580     
 GROUPROTATION> Rotating group CH2CH32 by     115.3318780470294     
 GROUPROTATION> Rotating group O2CH2CH3 by     42.80306783992128     
Qu        947 E=      -86.7227533409 steps=  270 RMS= 0.50185E-04 Markov E=    -85.70602387     t=      131.8
 GROUPROTATION> Rotating group CH2CH32 by    -60.52440247516110     
 GROUPROTATION> Rotating group 2CH2CH3 by    -153.4215520138928     
Qu        948 E=      -84.5553050318 steps=  269 RMS= 0.86524E-04 Markov E=    -86.72275334     t=      131.9
 GROUPROTATION> Rotating group COO by    -126.3955459630190     
 GROUPROTATION> Rotating group CH2CH31 by    -127.2591791874671     
Qu        949 E=      -85.6819961411 steps=  239 RMS= 0.74492E-04 Markov E=    -86.72275334     t=      132.1
 GROUPROTATION> Rotating group COO by     148.3143902168298     
 GROUPROTATION> Rotating group CH2CH32 by     155.5260113234988     
Qu        950 E=      -86.0791226960 steps=  234 RMS= 0.67811E-04 Markov E=    -86.72275334     t=      132.2
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 AMIDE by     39.29293757452044     
 GROUPROTATION> Rotating group CH2CH32 by    -26.71573188740975     
Qu        951 E=      -86.7227532485 steps=  216 RMS= 0.79611E-04 Markov E=    -86.72275334     t=      132.3
 GROUPROTATION> Rotating group NH2 by    -165.0933782902236     
 GROUPROTATION> Rotating group AMIDE by     79.25175401037333     
 GROUPROTATION> Rotating group CH2CH32 by    -168.7854279453740     
Qu        952 E=      -85.4251739792 steps=  271 RMS= 0.75909E-04 Markov E=    -86.72275325     t=      132.5
 GROUPROTATION> Rotating group COO by     170.1351065941957     
 GROUPROTATION> Rotating group NH2 by     61.01449666740532     
 GROUPROTATION> Rotating group CH2CH31 by    -46.46500218779811     
 GROUPROTATION> Rotating group 2CH2CH3 by    -113.8059310103869     
Qu        953 E=      -85.7988177702 steps=  270 RMS= 0.92425E-04 Markov E=    -86.72275325     t=      132.6
 GROUPROTATION> Rotating group CH2CH31 by    -9.870052511641827     
 GROUPROTATION> Rotating group 2CH2CH3 by     141.7849027192696     
 GROUPROTATION> Rotating group O2CH2CH3 by    -165.4335489374455     
Qu        954 E=      -84.0016543421 steps=  318 RMS= 0.66860E-04 Markov E=    -86.72275325     t=      132.8
 GROUPROTATION> Rotating group COO by    -169.8542447469741     
 GROUPROTATION> Rotating group CH2CH32 by     31.74129542791752     
Qu        955 E=      -86.7211448151 steps=  212 RMS= 0.77593E-04 Markov E=    -86.72275325     t=      132.9
 GROUPROTATION> Rotating group COO by    -38.87149516526949     
 GROUPROTATION> Rotating group NH2 by     3.656709963856315     
 GROUPROTATION> Rotating group CH2CH32 by    -7.402221384857376     
Qu        956 E=      -86.7211449346 steps=  202 RMS= 0.81471E-04 Markov E=    -86.72114482     t=      133.1
 GROUPROTATION> Rotating group COO by    -93.39572675717677     
 GROUPROTATION> Rotating group NH2 by    -76.40166129925692     
Qu        957 E=      -85.6581824298 steps=  232 RMS= 0.69673E-04 Markov E=    -86.72114493     t=      133.2
 GROUPROTATION> Rotating group NH2 by    -102.1934769547375     
 GROUPROTATION> Rotating group AMIDE by     52.01712219576719     
 GROUPROTATION> Rotating group CH2CH32 by     69.98875348849288     
Qu        958 E=      -85.9953239096 steps=  252 RMS= 0.36185E-04 Markov E=    -85.65818243     t=      133.3
 GROUPROTATION> Rotating group NH2 by    -152.1551588453148     
 GROUPROTATION> Rotating group CH2CH32 by     88.77201487082695     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.91315092307713     
Qu        959 E=      -86.5850621129 steps=  273 RMS= 0.82713E-04 Markov E=    -85.99532391     t=      133.5
 GROUPROTATION> Rotating group COO by     145.3371569335708     
 GROUPROTATION> Rotating group AMIDE by     145.1154910358179     
 GROUPROTATION> Rotating group O2CH2CH3 by    -77.29519630062774     
Qu        960 E=      -84.3297156455 steps=  384 RMS= 0.50727E-04 Markov E=    -86.58506211     t=      133.7
 GROUPROTATION> Rotating group NH2 by     102.9631183152953     
 GROUPROTATION> Rotating group CH2CH32 by    -171.5622916701356     
 GROUPROTATION> Rotating group 2CH2CH3 by    -77.96876485755448     
Qu        961 E=      -82.3103721464 steps=  238 RMS= 0.58371E-04 Markov E=    -84.32971565     t=      133.9
 GROUPROTATION> Rotating group NH2 by    -100.5099261878115     
 GROUPROTATION> Rotating group CH2CH31 by    -54.71566375813783     
 GROUPROTATION> Rotating group CH2CH32 by     141.3755372342444     
 GROUPROTATION> Rotating group 2CH2CH3 by     38.62228170511306     
Qu        962 E=      -81.4629607329 steps=  253 RMS= 0.78078E-04 Markov E=    -84.32971565     t=      134.0
 GROUPROTATION> Rotating group CH2CH31 by    -104.2428635816261     
Qu        963 E=      -84.5695507479 steps=  223 RMS= 0.88799E-04 Markov E=    -84.32971565     t=      134.1
 GROUPROTATION> Rotating group COO by    -94.82129561640345     
 GROUPROTATION> Rotating group NH2 by     22.80105359760013     
 GROUPROTATION> Rotating group AMIDE by    -111.0877783401798     
 GROUPROTATION> Rotating group CH2CH32 by     140.5005270345063     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.0465234883198     
Qu        964 E=      -81.4700961628 steps=  277 RMS= 0.99815E-04 Markov E=    -84.56955075     t=      134.3
 GROUPROTATION> Rotating group COO by     157.1284264664328     
 GROUPROTATION> Rotating group NH2 by     149.0373443751299     
 GROUPROTATION> Rotating group AMIDE by     171.1026983948557     
Qu        965 E=      -86.0400419996 steps=  230 RMS= 0.40270E-04 Markov E=    -84.56955075     t=      134.4
 GROUPROTATION> Rotating group COO by    -68.08335936355233     
 GROUPROTATION> Rotating group NH2 by     104.9344839564928     
 GROUPROTATION> Rotating group CH2CH31 by     60.96934616160016     
 GROUPROTATION> Rotating group CH2CH32 by    -174.5243576877367     
Qu        966 E=      -84.9744824227 steps=  262 RMS= 0.57687E-04 Markov E=    -86.04004200     t=      134.6
 GROUPROTATION> Rotating group COO by    -176.9440236820008     
 GROUPROTATION> Rotating group NH2 by     6.163945448850177     
 GROUPROTATION> Rotating group CH2CH32 by    -133.5148160025104     
Qu        967 E=      -85.3447946015 steps=  209 RMS= 0.89099E-04 Markov E=    -86.04004200     t=      134.7
 GROUPROTATION> Rotating group COO by     108.6167406864245     
 GROUPROTATION> Rotating group NH2 by    -127.1270837098718     
 GROUPROTATION> Rotating group 2CH2CH3 by    -12.05510120584942     
Qu        968 E=      -86.4332512647 steps=  234 RMS= 0.73910E-04 Markov E=    -86.04004200     t=      134.8
 GROUPROTATION> Rotating group NH2 by    -74.37751405831037     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.12645885041456     
Qu        969 E=      -85.6254165140 steps=  294 RMS= 0.45785E-04 Markov E=    -86.43325126     t=      135.0
 GROUPROTATION> Rotating group COO by     178.9356183922279     
 GROUPROTATION> Rotating group AMIDE by     138.7791437992294     
 GROUPROTATION> Rotating group CH2CH31 by    0.8802155763604524     
 GROUPROTATION> Rotating group 2CH2CH3 by     103.1609592570682     
Qu        970 E=      -83.4531633160 steps=  271 RMS= 0.48980E-04 Markov E=    -86.43325126     t=      135.1
 GROUPROTATION> Rotating group COO by    -23.62352692181988     
 GROUPROTATION> Rotating group NH2 by     22.58038132249315     
 GROUPROTATION> Rotating group AMIDE by     144.7357125599420     
 GROUPROTATION> Rotating group CH2CH32 by    -105.8496590653956     
 GROUPROTATION> Rotating group O2CH2CH3 by    -163.2628150640991     
Qu        971 E=      -80.9835134766 steps=  247 RMS= 0.47834E-04 Markov E=    -86.43325126     t=      135.3
 GROUPROTATION> Rotating group CH2CH32 by     144.4922165913586     
 GROUPROTATION> Rotating group O2CH2CH3 by    -151.3963576003132     
Qu        972 E=      -83.2023745952 steps=  262 RMS= 0.61654E-04 Markov E=    -86.43325126     t=      135.4
 GROUPROTATION> Rotating group COO by    -91.38598574765946     
 GROUPROTATION> Rotating group NH2 by     174.6298965009230     
 GROUPROTATION> Rotating group CH2CH32 by    -158.1758691362863     
Qu        973 E=      -85.3473446715 steps=  240 RMS= 0.21637E-04 Markov E=    -86.43325126     t=      135.5
 GROUPROTATION> Rotating group NH2 by    -85.23082490352436     
 GROUPROTATION> Rotating group 2CH2CH3 by     65.92122301659748     
 GROUPROTATION> Rotating group O2CH2CH3 by    -141.3042520882983     
Qu        974 E=      -84.6927865316 steps=  227 RMS= 0.84245E-04 Markov E=    -85.34734467     t=      135.7
 GROUPROTATION> Rotating group COO by    -151.4599807664189     
 GROUPROTATION> Rotating group AMIDE by     27.50493995476331     
 GROUPROTATION> Rotating group O2CH2CH3 by     21.16021529381815     
Qu        975 E=      -84.6927255227 steps=  213 RMS= 0.98242E-04 Markov E=    -84.69278653     t=      135.8
 GROUPROTATION> Rotating group NH2 by    -139.8011972998334     
Qu        976 E=      -83.5832767858 steps=  197 RMS= 0.37693E-04 Markov E=    -84.69272552     t=      135.9
Qu        977 E=      -84.6927255227 steps=    0 RMS= 0.98242E-04 Markov E=    -84.69272552     t=      135.9
 GROUPROTATION> Rotating group NH2 by    -97.38991386228494     
 GROUPROTATION> Rotating group CH2CH31 by     81.04880663370082     
Qu        978 E=      -84.0220905618 steps=  215 RMS= 0.87296E-04 Markov E=    -84.69272552     t=      136.0
 GROUPROTATION> Rotating group AMIDE by     97.26311036505720     
 GROUPROTATION> Rotating group CH2CH31 by     141.9894135504943     
 GROUPROTATION> Rotating group CH2CH32 by    -110.7894777590411     
Qu        979 E=      -80.8520158824 steps=  249 RMS= 0.76447E-04 Markov E=    -84.02209056     t=      136.1
 GROUPROTATION> Rotating group COO by    -19.33632718035375     
 GROUPROTATION> Rotating group NH2 by     64.04423462658366     
 GROUPROTATION> Rotating group CH2CH31 by    -109.9580535781048     
Qu        980 E=      -84.6927256231 steps=  207 RMS= 0.63707E-04 Markov E=    -84.02209056     t=      136.3
 GROUPROTATION> Rotating group NH2 by    -136.4297942178015     
 GROUPROTATION> Rotating group CH2CH31 by    -134.0946216853771     
Qu        981 E=      -81.2388905107 steps=  216 RMS= 0.66252E-04 Markov E=    -84.69272562     t=      136.4
 GROUPROTATION> Rotating group NH2 by    -77.85977017407747     
 GROUPROTATION> Rotating group CH2CH31 by     176.0065746666781     
Qu        982 E=      -81.2388906821 steps=  223 RMS= 0.14915E-04 Markov E=    -84.69272562     t=      136.5
 GROUPROTATION> Rotating group COO by     155.8000010958463     
 GROUPROTATION> Rotating group NH2 by    -50.92044757145407     
 GROUPROTATION> Rotating group AMIDE by     99.89197485770896     
 GROUPROTATION> Rotating group CH2CH31 by    -38.43216406699165     
 GROUPROTATION> Rotating group O2CH2CH3 by     108.1486523434022     
Qu        983 E=      -85.7426460810 steps=  276 RMS= 0.90478E-04 Markov E=    -84.69272562     t=      136.7
 GROUPROTATION> Rotating group CH2CH32 by    -74.27261331680575     
 GROUPROTATION> Rotating group 2CH2CH3 by     141.8942263125400     
Qu        984 E=      -80.4109511275 steps=  264 RMS= 0.79565E-04 Markov E=    -85.74264608     t=      136.8
 GROUPROTATION> Rotating group AMIDE by     108.5720551240767     
 GROUPROTATION> Rotating group CH2CH32 by    -117.3565751810906     
Qu        985 E=      -82.0779278295 steps=  248 RMS= 0.45559E-04 Markov E=    -85.74264608     t=      137.0
 GROUPROTATION> Rotating group COO by    -107.6471091683725     
 GROUPROTATION> Rotating group AMIDE by    -136.6402643627022     
 GROUPROTATION> Rotating group CH2CH31 by    -131.9651314144524     
 GROUPROTATION> Rotating group CH2CH32 by     12.91630357167504     
Qu        986 E=      -81.7743140176 steps=  271 RMS= 0.51769E-04 Markov E=    -85.74264608     t=      137.1
 GROUPROTATION> Rotating group NH2 by     139.8479362841409     
 GROUPROTATION> Rotating group CH2CH31 by    -13.57232555017324     
Qu        987 E=      -85.3473436692 steps=  205 RMS= 0.78253E-04 Markov E=    -85.74264608     t=      137.2
 GROUPROTATION> Rotating group CH2CH31 by    -100.2673842047344     
 GROUPROTATION> Rotating group CH2CH32 by     161.7732634766006     
 GROUPROTATION> Rotating group 2CH2CH3 by     67.81109837367102     
 GROUPROTATION> Rotating group O2CH2CH3 by    -171.2737783790695     
Qu        988 E=      -83.6155698859 steps=  286 RMS= 0.75782E-04 Markov E=    -85.34734367     t=      137.4
 GROUPROTATION> Rotating group COO by     66.56155234805705     
 GROUPROTATION> Rotating group NH2 by    -73.39523345656545     
 GROUPROTATION> Rotating group AMIDE by    -53.20436825323641     
 GROUPROTATION> Rotating group CH2CH32 by    -122.5817408175671     
 GROUPROTATION> Rotating group 2CH2CH3 by    -130.1041435775312     
 GROUPROTATION> Rotating group O2CH2CH3 by    -127.8007574993933     
Qu        989 E=      -77.7329508704 steps=  230 RMS= 0.62097E-04 Markov E=    -85.34734367     t=      137.5
 GROUPROTATION> Rotating group COO by    -157.2544191852463     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.7990351762580     
Qu        990 E=      -81.6165574483 steps=  211 RMS= 0.79643E-04 Markov E=    -85.34734367     t=      137.6
 GROUPROTATION> Rotating group COO by    -29.99272853612938     
 GROUPROTATION> Rotating group NH2 by     157.3357203108618     
Qu        991 E=      -84.9171690083 steps=  216 RMS= 0.89580E-04 Markov E=    -85.34734367     t=      137.7
 GROUPROTATION> Rotating group COO by    -62.01006838684859     
 GROUPROTATION> Rotating group NH2 by    -157.2328490385248     
 GROUPROTATION> Rotating group AMIDE by     71.11707163978822     
 GROUPROTATION> Rotating group 2CH2CH3 by     63.93256264459177     
Qu        992 E=      -85.3473446691 steps=  342 RMS= 0.93810E-04 Markov E=    -84.91716901     t=      137.9
 GROUPROTATION> Rotating group NH2 by     153.4709586955252     
 GROUPROTATION> Rotating group CH2CH32 by     30.03419799105763     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.17556580405538     
Qu        993 E=      -84.9171692417 steps=  272 RMS= 0.92880E-04 Markov E=    -85.34734467     t=      138.1
 GROUPROTATION> Rotating group NH2 by    -10.50508176201459     
 GROUPROTATION> Rotating group AMIDE by     34.68419199530842     
 GROUPROTATION> Rotating group CH2CH32 by     148.2242757504153     
Qu        994 E=      -86.0400419991 steps=  230 RMS= 0.41718E-04 Markov E=    -85.34734467     t=      138.2
 GROUPROTATION> Rotating group COO by     31.36517240597091     
 GROUPROTATION> Rotating group NH2 by     28.24341970412934     
 GROUPROTATION> Rotating group AMIDE by    -69.33079695490814     
 GROUPROTATION> Rotating group CH2CH32 by    -131.6956441540079     
 GROUPROTATION> Rotating group O2CH2CH3 by    -90.23133831762287     
Qu        995 E=      -85.3473446249 steps=  294 RMS= 0.78024E-04 Markov E=    -86.04004200     t=      138.4
 GROUPROTATION> Rotating group COO by     58.99086801907282     
 GROUPROTATION> Rotating group O2CH2CH3 by    -110.7780062879615     
Qu        996 E=      -83.8111663257 steps=  251 RMS= 0.84339E-04 Markov E=    -85.34734462     t=      138.5
 GROUPROTATION> Rotating group COO by    -178.2771498098212     
 GROUPROTATION> Rotating group CH2CH31 by     25.95324448948953     
 GROUPROTATION> Rotating group CH2CH32 by    -9.004103000820487     
 GROUPROTATION> Rotating group 2CH2CH3 by     122.3530294284422     
 GROUPROTATION> Rotating group O2CH2CH3 by    -53.56248403964123     
Qu        997 E=      -85.3447957527 steps=  350 RMS= 0.65338E-04 Markov E=    -85.34734462     t=      138.7
 GROUPROTATION> Rotating group COO by    -3.532181402561809     
 GROUPROTATION> Rotating group NH2 by     81.97101664444934     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.9643827637495     
Qu        998 E=      -81.2714280978 steps=  214 RMS= 0.29425E-04 Markov E=    -85.34479575     t=      138.9
 GROUPROTATION> Rotating group NH2 by     15.19548075458589     
 GROUPROTATION> Rotating group CH2CH31 by     143.5368666554941     
Qu        999 E=      -85.3888859217 steps=  216 RMS= 0.49151E-04 Markov E=    -85.34479575     t=      139.0
 GROUPROTATION> Rotating group COO by    -167.0700672868712     
 GROUPROTATION> Rotating group O2CH2CH3 by    -68.90132153894945     
Qu       1000 E=      -84.0247932557 steps=  256 RMS= 0.37359E-04 Markov E=    -85.38888592     t=      139.1
Acceptance ratio for previous     50 steps=  0.4800  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -138.0467397394118     
 GROUPROTATION> Rotating group 2CH2CH3 by     129.5233477912342     
Qu       1001 E=      -81.0517933913 steps=  340 RMS= 0.68322E-04 Markov E=    -85.38888592     t=      139.4
 GROUPROTATION> Rotating group COO by    -147.7479329572546     
 GROUPROTATION> Rotating group NH2 by    -30.92677159422936     
 GROUPROTATION> Rotating group CH2CH31 by     31.61498734890063     
 GROUPROTATION> Rotating group CH2CH32 by     72.31702954567837     
Qu       1002 E=      -86.1753935641 steps=  232 RMS= 0.99478E-04 Markov E=    -85.38888592     t=      139.5
 GROUPROTATION> Rotating group COO by    -160.3785064321800     
 GROUPROTATION> Rotating group AMIDE by     14.08943032598546     
 GROUPROTATION> Rotating group CH2CH31 by    -72.09821629553512     
 GROUPROTATION> Rotating group O2CH2CH3 by    -38.39316398892863     
Qu       1003 E=      -86.0407656462 steps=  259 RMS= 0.41960E-04 Markov E=    -86.17539356     t=      139.6
 GROUPROTATION> Rotating group COO by     130.6179939665399     
 GROUPROTATION> Rotating group NH2 by    -163.5415511714514     
 GROUPROTATION> Rotating group AMIDE by     42.39622786022082     
 GROUPROTATION> Rotating group CH2CH31 by     10.65979409814832     
 GROUPROTATION> Rotating group CH2CH32 by     136.6282285976694     
Qu       1004 E=      -84.3312557780 steps=  238 RMS= 0.95583E-04 Markov E=    -86.04076565     t=      139.8
 GROUPROTATION> Rotating group COO by    -36.96937843337106     
 GROUPROTATION> Rotating group NH2 by     124.9724112587476     
 GROUPROTATION> Rotating group 2CH2CH3 by     6.469430426858569     
Qu       1005 E=      -85.6254165146 steps=  229 RMS= 0.18808E-04 Markov E=    -86.04076565     t=      139.9
 GROUPROTATION> Rotating group COO by     36.67738415352722     
 GROUPROTATION> Rotating group NH2 by    -96.90793505642628     
Qu       1006 E=      -86.4332508438 steps=  216 RMS= 0.55238E-04 Markov E=    -86.04076565     t=      140.0
 GROUPROTATION> Rotating group CH2CH31 by     32.39952337738185     
Qu       1007 E=      -86.4332512648 steps=  229 RMS= 0.79927E-04 Markov E=    -86.43325084     t=      140.1
 GROUPROTATION> Rotating group COO by     161.5929513971112     
 GROUPROTATION> Rotating group AMIDE by    -94.88762878435470     
 GROUPROTATION> Rotating group CH2CH31 by     15.34248632551317     
 GROUPROTATION> Rotating group 2CH2CH3 by    -42.53179385299028     
Qu       1008 E=      -86.4326593640 steps=  294 RMS= 0.59613E-04 Markov E=    -86.43325126     t=      140.3
 GROUPROTATION> Rotating group CH2CH31 by    -161.2409368420866     
 GROUPROTATION> Rotating group CH2CH32 by    -59.33228272085564     
Qu       1009 E=      -87.0639538542 steps=  274 RMS= 0.48093E-04 Markov E=    -86.43265936     t=      140.5
 GROUPROTATION> Rotating group COO by     120.5489731408990     
 GROUPROTATION> Rotating group NH2 by     175.3194097097145     
 GROUPROTATION> Rotating group CH2CH31 by     60.07186340725902     
 GROUPROTATION> Rotating group CH2CH32 by    -42.36673986132166     
Qu       1010 E=      -86.4754814744 steps=  270 RMS= 0.73055E-04 Markov E=    -87.06395385     t=      140.6
 GROUPROTATION> Rotating group NH2 by     2.567631327204545     
 GROUPROTATION> Rotating group AMIDE by     174.3864755483864     
 GROUPROTATION> Rotating group CH2CH32 by     166.3617244132640     
 GROUPROTATION> Rotating group O2CH2CH3 by    -178.5516765781936     
Qu       1011 E=      -80.7816326858 steps=  228 RMS= 0.95622E-04 Markov E=    -87.06395385     t=      140.7
 GROUPROTATION> Rotating group NH2 by    -17.54041865447585     
 GROUPROTATION> Rotating group CH2CH31 by     65.14170542869375     
 GROUPROTATION> Rotating group CH2CH32 by    -119.8628366526519     
Qu       1012 E=      -85.7842269125 steps=  234 RMS= 0.53576E-04 Markov E=    -87.06395385     t=      140.9
 GROUPROTATION> Rotating group NH2 by    -66.82659681325568     
 GROUPROTATION> Rotating group AMIDE by    -87.62520892765073     
Qu       1013 E=      -85.1233990647 steps=  242 RMS= 0.77513E-04 Markov E=    -87.06395385     t=      141.0
 GROUPROTATION> Rotating group NH2 by    -74.48843930693536     
 GROUPROTATION> Rotating group CH2CH31 by     119.2518396260928     
Qu       1014 E=      -83.6123791110 steps=  213 RMS= 0.51397E-04 Markov E=    -85.12339906     t=      141.1
 GROUPROTATION> Rotating group COO by     108.3462881536455     
 GROUPROTATION> Rotating group NH2 by     96.50502301127482     
 GROUPROTATION> Rotating group AMIDE by    -82.84673923915810     
 GROUPROTATION> Rotating group CH2CH31 by    -124.5390507624165     
 GROUPROTATION> Rotating group CH2CH32 by    -111.6638221713808     
Qu       1015 E=      -81.7829098669 steps=  248 RMS= 0.74889E-04 Markov E=    -83.61237911     t=      141.3
 GROUPROTATION> Rotating group COO by    -24.71284846053289     
 GROUPROTATION> Rotating group NH2 by    -140.3905409966011     
 GROUPROTATION> Rotating group CH2CH31 by    -63.88927020058775     
Qu       1016 E=      -82.7032229078 steps=  236 RMS= 0.84165E-04 Markov E=    -81.78290987     t=      141.4
 GROUPROTATION> Rotating group NH2 by    -8.727631763004648     
 GROUPROTATION> Rotating group CH2CH31 by     77.43172769968410     
 GROUPROTATION> Rotating group 2CH2CH3 by     27.77817292638797     
Qu       1017 E=      -80.8142576241 steps=  296 RMS= 0.51275E-04 Markov E=    -82.70322291     t=      141.6
 GROUPROTATION> Rotating group COO by    -162.2482323363765     
 GROUPROTATION> Rotating group O2CH2CH3 by    -68.65328055462413     
Qu       1018 E=      -81.5248071221 steps=  256 RMS= 0.84979E-04 Markov E=    -82.70322291     t=      141.7
 GROUPROTATION> Rotating group COO by    -166.1898004727915     
 GROUPROTATION> Rotating group CH2CH32 by     3.137035399023240     
 GROUPROTATION> Rotating group O2CH2CH3 by    -54.62271688801516     
Qu       1019 E=      -81.5248073181 steps=  266 RMS= 0.44963E-04 Markov E=    -82.70322291     t=      141.9
 GROUPROTATION> Rotating group COO by     94.38267543796324     
 GROUPROTATION> Rotating group NH2 by    -140.0981504647359     
 GROUPROTATION> Rotating group AMIDE by     101.4853945640569     
 GROUPROTATION> Rotating group CH2CH31 by     27.45965638149543     
 GROUPROTATION> Rotating group CH2CH32 by     115.4056438327047     
 GROUPROTATION> Rotating group O2CH2CH3 by    -45.56771571457220     
Qu       1020 E=      -84.5671504176 steps=  289 RMS= 0.80109E-04 Markov E=    -81.52480732     t=      142.0
 GROUPROTATION> Rotating group COO by     17.24040490835907     
 GROUPROTATION> Rotating group NH2 by    -138.6314810942662     
 GROUPROTATION> Rotating group CH2CH31 by     38.95349837209530     
Qu       1021 E=      -86.5973687617 steps=  222 RMS= 0.99850E-04 Markov E=    -84.56715042     t=      142.1
 GROUPROTATION> Rotating group NH2 by    -171.4790952521281     
 GROUPROTATION> Rotating group AMIDE by     3.343178577441712     
 GROUPROTATION> Rotating group CH2CH31 by     61.62951886939015     
Qu       1022 E=      -85.7703085794 steps=  246 RMS= 0.90108E-04 Markov E=    -86.59736876     t=      142.3
 GROUPROTATION> Rotating group COO by    -68.69102728752003     
 GROUPROTATION> Rotating group NH2 by    -109.1477467582590     
 GROUPROTATION> Rotating group CH2CH32 by     102.2406609482004     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.499586319889660     
Qu       1023 E=      -84.9000624233 steps=  224 RMS= 0.72782E-04 Markov E=    -86.59736876     t=      142.4
 GROUPROTATION> Rotating group COO by     103.0068121277017     
 GROUPROTATION> Rotating group CH2CH31 by     18.03335375675592     
 GROUPROTATION> Rotating group CH2CH32 by    -99.15520684638227     
Qu       1024 E=      -85.8110257466 steps=  230 RMS= 0.87015E-04 Markov E=    -86.59736876     t=      142.5
 GROUPROTATION> Rotating group COO by    -116.6642078919148     
 GROUPROTATION> Rotating group NH2 by    -124.8926163216596     
 GROUPROTATION> Rotating group CH2CH32 by     69.99622225704083     
Qu       1025 E=      -85.7703084353 steps=  231 RMS= 0.79359E-04 Markov E=    -85.81102575     t=      142.7
 GROUPROTATION> Rotating group COO by    -66.66822093239597     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.0038936876380     
 GROUPROTATION> Rotating group O2CH2CH3 by     139.3221681626513     
Qu       1026 E=      -82.7143062664 steps=  377 RMS= 0.98091E-04 Markov E=    -85.77030844     t=      142.9
 GROUPROTATION> Rotating group CH2CH32 by     142.6388925564121     
 GROUPROTATION> Rotating group O2CH2CH3 by    -173.3539792535455     
Qu       1027 E=      -77.0125847254 steps=  215 RMS= 0.81801E-04 Markov E=    -82.71430627     t=      143.0
 GROUPROTATION> Rotating group COO by    -85.20598776227148     
 GROUPROTATION> Rotating group NH2 by    -110.1655783822465     
 GROUPROTATION> Rotating group AMIDE by     138.2946609962603     
 GROUPROTATION> Rotating group CH2CH32 by     100.0867942370591     
Qu       1028 E=      -81.4966052754 steps=  273 RMS= 0.56499E-04 Markov E=    -82.71430627     t=      143.2
Qu       1029 E=      -82.7143062664 steps=    0 RMS= 0.98091E-04 Markov E=    -82.71430627     t=      143.2
 GROUPROTATION> Rotating group COO by    -83.50638212744671     
 GROUPROTATION> Rotating group NH2 by    -151.2071132253022     
Qu       1030 E=      -82.9307896808 steps=  215 RMS= 0.94471E-04 Markov E=    -82.71430627     t=      143.3
 GROUPROTATION> Rotating group CH2CH31 by    -50.24772708791348     
Qu       1031 E=      -83.0165261472 steps=  222 RMS= 0.56271E-04 Markov E=    -82.93078968     t=      143.4
 GROUPROTATION> Rotating group COO by    -6.086309983787421     
 GROUPROTATION> Rotating group NH2 by    -10.95336468705581     
 GROUPROTATION> Rotating group CH2CH31 by     41.00365038278690     
Qu       1032 E=      -83.0165261397 steps=  222 RMS= 0.49306E-04 Markov E=    -83.01652615     t=      143.5
 GROUPROTATION> Rotating group NH2 by     156.7685834283130     
 GROUPROTATION> Rotating group AMIDE by    -173.9891244632996     
 GROUPROTATION> Rotating group CH2CH31 by     9.224503700704023     
 GROUPROTATION> Rotating group O2CH2CH3 by     124.7555046108389     
Qu       1033 E=      -75.6746978457 steps=  218 RMS= 0.70758E-04 Markov E=    -83.01652614     t=      143.6
 GROUPROTATION> Rotating group COO by     155.5173448147264     
 GROUPROTATION> Rotating group NH2 by     178.1801307256074     
 GROUPROTATION> Rotating group AMIDE by    -148.6724498010854     
 GROUPROTATION> Rotating group CH2CH31 by     23.65483270074808     
Qu       1034 E=      -79.2409494578 steps=  236 RMS= 0.97557E-04 Markov E=    -75.67469785     t=      143.8
 GROUPROTATION> Rotating group COO by     45.71890932227131     
 GROUPROTATION> Rotating group NH2 by    -100.4303343982423     
 GROUPROTATION> Rotating group O2CH2CH3 by     99.48232911071949     
Qu       1035 E=      -81.5113142221 steps=  243 RMS= 0.58806E-04 Markov E=    -79.24094946     t=      143.9
 GROUPROTATION> Rotating group COO by    -41.93365080730322     
 GROUPROTATION> Rotating group NH2 by    -6.894693352032988     
 GROUPROTATION> Rotating group AMIDE by     26.10011741978814     
 GROUPROTATION> Rotating group CH2CH31 by     89.03724783990988     
 GROUPROTATION> Rotating group O2CH2CH3 by    -117.1325554731356     
Qu       1036 E=      -77.7333642709 steps=  304 RMS= 0.66415E-04 Markov E=    -81.51131422     t=      144.1
 GROUPROTATION> Rotating group NH2 by    -172.1780398157180     
Qu       1037 E=      -81.8948930233 steps=  217 RMS= 0.35802E-04 Markov E=    -81.51131422     t=      144.2
 GROUPROTATION> Rotating group COO by     119.5915805658547     
 GROUPROTATION> Rotating group AMIDE by    -122.6415922936634     
 GROUPROTATION> Rotating group CH2CH31 by     145.7483164364091     
Qu       1038 E=      -80.2149283292 steps=  251 RMS= 0.59944E-04 Markov E=    -81.89489302     t=      144.3
 GROUPROTATION> Rotating group CH2CH31 by     79.70726977266536     
 GROUPROTATION> Rotating group 2CH2CH3 by     122.3648510248853     
 GROUPROTATION> Rotating group O2CH2CH3 by    -89.59384192796691     
Qu       1039 E=      -84.1381502309 steps=  345 RMS= 0.61762E-04 Markov E=    -81.89489302     t=      144.6
 GROUPROTATION> Rotating group COO by    -139.1613100261869     
 GROUPROTATION> Rotating group AMIDE by    -133.3329005629303     
 GROUPROTATION> Rotating group CH2CH32 by    -137.0999719169858     
 GROUPROTATION> Rotating group O2CH2CH3 by    -161.7688878496707     
Qu       1040 E=      -83.6999538058 steps=  234 RMS= 0.61463E-04 Markov E=    -84.13815023     t=      144.7
 GROUPROTATION> Rotating group COO by     150.4761613047180     
 GROUPROTATION> Rotating group CH2CH32 by     20.04812002984683     
 GROUPROTATION> Rotating group 2CH2CH3 by    -169.2245262356327     
 GROUPROTATION> Rotating group O2CH2CH3 by     54.28913427342552     
Qu       1041 E=      -78.9839788749 steps=  251 RMS= 0.97325E-04 Markov E=    -83.69995381     t=      144.8
 GROUPROTATION> Rotating group COO by     54.03558111894732     
 GROUPROTATION> Rotating group NH2 by    -96.00966841736837     
 GROUPROTATION> Rotating group CH2CH32 by     165.9843558121030     
Qu       1042 E=      -84.5739160894 steps=  241 RMS= 0.75418E-04 Markov E=    -83.69995381     t=      145.0
 GROUPROTATION> Rotating group COO by    -145.8437974852679     
 GROUPROTATION> Rotating group CH2CH31 by     112.1644420258217     
 GROUPROTATION> Rotating group CH2CH32 by    -36.58559922834318     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.327221305910527     
Qu       1043 E=      -84.3345402192 steps=  225 RMS= 0.83706E-04 Markov E=    -84.57391609     t=      145.1
 GROUPROTATION> Rotating group COO by     40.87950802554885     
 GROUPROTATION> Rotating group AMIDE by    -116.4043851620602     
 GROUPROTATION> Rotating group O2CH2CH3 by     10.64064111766352     
Qu       1044 E=      -86.6011168328 steps=  238 RMS= 0.62381E-04 Markov E=    -84.33454022     t=      145.2
 GROUPROTATION> Rotating group COO by    -47.55309765111681     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.3621355375965     
Qu       1045 E=      -86.0867418335 steps=  251 RMS= 0.63291E-04 Markov E=    -86.60111683     t=      145.4
 GROUPROTATION> Rotating group COO by     74.32232695217822     
 GROUPROTATION> Rotating group NH2 by     38.07079038241688     
 GROUPROTATION> Rotating group CH2CH31 by    -140.1948595015372     
 GROUPROTATION> Rotating group CH2CH32 by    -4.833707996725313     
 GROUPROTATION> Rotating group O2CH2CH3 by     70.82855240736131     
Qu       1046 E=      -85.7259656433 steps=  295 RMS= 0.39824E-04 Markov E=    -86.08674183     t=      145.5
 GROUPROTATION> Rotating group COO by    -154.8803921152090     
 GROUPROTATION> Rotating group NH2 by    -58.67665994723868     
 GROUPROTATION> Rotating group CH2CH32 by    -105.0808899931225     
Qu       1047 E=      -85.6896782463 steps=  218 RMS= 0.44203E-04 Markov E=    -85.72596564     t=      145.6
 GROUPROTATION> Rotating group COO by     164.6998166525386     
 GROUPROTATION> Rotating group NH2 by    -12.83432201098616     
 GROUPROTATION> Rotating group CH2CH31 by     146.4164198069924     
Qu       1048 E=      -86.7290513320 steps=  215 RMS= 0.85542E-04 Markov E=    -85.68967825     t=      145.8
 GROUPROTATION> Rotating group COO by     19.96361478012570     
 GROUPROTATION> Rotating group NH2 by    -15.94545680002869     
Qu       1049 E=      -86.7290513056 steps=  205 RMS= 0.31594E-04 Markov E=    -86.72905133     t=      145.9
 GROUPROTATION> Rotating group COO by    -101.9838745424413     
 GROUPROTATION> Rotating group NH2 by     133.9946955947884     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.82984477152171     
 GROUPROTATION> Rotating group O2CH2CH3 by     53.69532473487444     
Qu       1050 E=      -86.0027441491 steps=  290 RMS= 0.75846E-04 Markov E=    -86.72905131     t=      146.0
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     86.73020045571027     
 GROUPROTATION> Rotating group NH2 by     137.7577953821771     
 GROUPROTATION> Rotating group AMIDE by    -57.03269558853110     
 GROUPROTATION> Rotating group CH2CH32 by    -46.07461806027816     
Qu       1051 E=      -85.6556837817 steps=  251 RMS= 0.59493E-04 Markov E=    -86.00274415     t=      146.2
 GROUPROTATION> Rotating group COO by     63.62121613475734     
 GROUPROTATION> Rotating group NH2 by     159.8686934649567     
 GROUPROTATION> Rotating group CH2CH31 by     146.1265982582536     
 GROUPROTATION> Rotating group CH2CH32 by     144.5613551903715     
 GROUPROTATION> Rotating group 2CH2CH3 by    -49.57315456338367     
 GROUPROTATION> Rotating group O2CH2CH3 by     51.11010034377611     
Qu       1052 E=      -84.2022099206 steps=  249 RMS= 0.74185E-04 Markov E=    -86.00274415     t=      146.3
 GROUPROTATION> Rotating group NH2 by    -72.63952985628957     
 GROUPROTATION> Rotating group CH2CH31 by    -169.7852308095845     
Qu       1053 E=      -85.6896784152 steps=  267 RMS= 0.29764E-04 Markov E=    -86.00274415     t=      146.5
 GROUPROTATION> Rotating group COO by    -124.0035498378731     
 GROUPROTATION> Rotating group NH2 by     108.9309905536723     
Qu       1054 E=      -85.6548913968 steps=  219 RMS= 0.56088E-04 Markov E=    -86.00274415     t=      146.6
 GROUPROTATION> Rotating group COO by     179.2990987016561     
 GROUPROTATION> Rotating group NH2 by    -65.17503543173247     
Qu       1055 E=      -86.0027440111 steps=  217 RMS= 0.94114E-04 Markov E=    -85.65489140     t=      146.7
 GROUPROTATION> Rotating group NH2 by    -153.5271350925146     
 GROUPROTATION> Rotating group CH2CH32 by     6.449378229151801     
 GROUPROTATION> Rotating group 2CH2CH3 by     63.53109348761047     
Qu       1056 E=      -86.7306610668 steps=  301 RMS= 0.76289E-04 Markov E=    -86.00274401     t=      146.9
 GROUPROTATION> Rotating group COO by    -177.7132735961884     
 GROUPROTATION> Rotating group CH2CH31 by     34.41278651004735     
Qu       1057 E=      -86.7290513521 steps=  224 RMS= 0.43011E-04 Markov E=    -86.73066107     t=      147.0
 GROUPROTATION> Rotating group NH2 by     4.353079832101829     
 GROUPROTATION> Rotating group AMIDE by     168.2577054226022     
 GROUPROTATION> Rotating group CH2CH32 by    -16.14905277259773     
 GROUPROTATION> Rotating group 2CH2CH3 by     122.4940732884269     
 GROUPROTATION> Rotating group O2CH2CH3 by    -72.41379780784608     
Qu       1058 E=      -79.0762937077 steps=  279 RMS= 0.69723E-04 Markov E=    -86.72905135     t=      147.2
 GROUPROTATION> Rotating group COO by     22.01468932292212     
 GROUPROTATION> Rotating group CH2CH32 by     13.78121438377017     
Qu       1059 E=      -86.7290513474 steps=  224 RMS= 0.23892E-04 Markov E=    -86.72905135     t=      147.3
 GROUPROTATION> Rotating group NH2 by    -17.10133862773030     
 GROUPROTATION> Rotating group CH2CH31 by     129.2741722969610     
 GROUPROTATION> Rotating group O2CH2CH3 by     77.77917516851181     
Qu       1060 E=      -82.9476563833 steps=  256 RMS= 0.77689E-04 Markov E=    -86.72905135     t=      147.4
 GROUPROTATION> Rotating group COO by    -88.55922304595778     
 GROUPROTATION> Rotating group NH2 by     35.81846072659962     
 GROUPROTATION> Rotating group AMIDE by    -88.64292425823336     
 GROUPROTATION> Rotating group O2CH2CH3 by    -166.7700008389532     
Qu       1061 E=      -80.7710256914 steps=  254 RMS= 0.46907E-04 Markov E=    -86.72905135     t=      147.6
 GROUPROTATION> Rotating group COO by    -11.59737961217113     
 GROUPROTATION> Rotating group CH2CH32 by     31.47186527129619     
Qu       1062 E=      -86.7290513248 steps=  213 RMS= 0.46661E-04 Markov E=    -86.72905135     t=      147.7
 GROUPROTATION> Rotating group AMIDE by    -36.85918064629460     
 GROUPROTATION> Rotating group 2CH2CH3 by     30.59847852531399     
Qu       1063 E=      -86.7290513500 steps=  263 RMS= 0.91731E-04 Markov E=    -86.72905132     t=      147.9
 GROUPROTATION> Rotating group NH2 by     108.7435667827301     
 GROUPROTATION> Rotating group CH2CH31 by    -64.81715961015063     
Qu       1064 E=      -85.2640427687 steps=  229 RMS= 0.93945E-04 Markov E=    -86.72905135     t=      148.0
 GROUPROTATION> Rotating group COO by     67.99013617652626     
 GROUPROTATION> Rotating group NH2 by     103.1353862552348     
 GROUPROTATION> Rotating group AMIDE by     179.0799336814326     
 GROUPROTATION> Rotating group CH2CH31 by    -140.6977163753652     
Qu       1065 E=      -83.2871310664 steps=  228 RMS= 0.23370E-04 Markov E=    -86.72905135     t=      148.1
 GROUPROTATION> Rotating group COO by    -151.8835920076046     
 GROUPROTATION> Rotating group AMIDE by    -131.9550338601750     
Qu       1066 E=      -84.5923586483 steps=  216 RMS= 0.83976E-04 Markov E=    -86.72905135     t=      148.2
 GROUPROTATION> Rotating group COO by    -102.8367142729829     
 GROUPROTATION> Rotating group NH2 by    -36.61489860451222     
 GROUPROTATION> Rotating group AMIDE by    -47.32684201335293     
 GROUPROTATION> Rotating group CH2CH31 by     148.8544635857921     
Qu       1067 E=      -80.9337460457 steps=  254 RMS= 0.89052E-04 Markov E=    -84.59235865     t=      148.4
 GROUPROTATION> Rotating group 2CH2CH3 by    -56.86876740120485     
Qu       1068 E=      -84.5923588221 steps=  268 RMS= 0.67679E-04 Markov E=    -84.59235865     t=      148.5
 GROUPROTATION> Rotating group COO by     76.80233041428092     
 GROUPROTATION> Rotating group NH2 by    -179.7403453386344     
 GROUPROTATION> Rotating group CH2CH31 by    -65.53675199700251     
Qu       1069 E=      -83.2886087493 steps=  246 RMS= 0.98036E-04 Markov E=    -84.59235882     t=      148.7
 GROUPROTATION> Rotating group COO by    -46.06061011431019     
 GROUPROTATION> Rotating group NH2 by     32.91328986156686     
 GROUPROTATION> Rotating group AMIDE by    -77.45748785430783     
 GROUPROTATION> Rotating group CH2CH32 by     64.39950730149488     
Qu       1070 E=      -83.3379514085 steps=  261 RMS= 0.89989E-04 Markov E=    -83.28860875     t=      148.8
 GROUPROTATION> Rotating group COO by     89.81683292641819     
 GROUPROTATION> Rotating group CH2CH32 by     54.51700787403686     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.6052019823553     
Qu       1071 E=      -79.6384398857 steps=  283 RMS= 0.72969E-04 Markov E=    -83.33795141     t=      149.0
 GROUPROTATION> Rotating group COO by    -138.6889177650432     
 GROUPROTATION> Rotating group NH2 by     172.4249471547998     
 GROUPROTATION> Rotating group CH2CH31 by     172.2236552246793     
Qu       1072 E=      -80.7655000840 steps=  267 RMS= 0.64581E-04 Markov E=    -79.63843989     t=      149.1
 GROUPROTATION> Rotating group COO by     55.70770662004475     
 GROUPROTATION> Rotating group CH2CH32 by     49.40746727383380     
 GROUPROTATION> Rotating group O2CH2CH3 by    -176.8237566752539     
Qu       1073 E=      -74.1592367600 steps=  210 RMS= 0.46253E-04 Markov E=    -80.76550008     t=      149.2
 GROUPROTATION> Rotating group COO by     128.0702988781050     
 GROUPROTATION> Rotating group CH2CH31 by    -65.67349834946003     
 GROUPROTATION> Rotating group 2CH2CH3 by    -112.0456903879756     
Qu       1074 E=      -80.9930486359 steps=  229 RMS= 0.98573E-04 Markov E=    -80.76550008     t=      149.4
 GROUPROTATION> Rotating group NH2 by    -154.2783491318684     
 GROUPROTATION> Rotating group CH2CH31 by     59.07443856486662     
 GROUPROTATION> Rotating group CH2CH32 by     177.8421294111742     
 GROUPROTATION> Rotating group 2CH2CH3 by     179.0291849984712     
Qu       1075 E=      -81.6775642656 steps=  302 RMS= 0.91036E-04 Markov E=    -80.99304864     t=      149.5
 GROUPROTATION> Rotating group NH2 by     72.61529678139587     
 GROUPROTATION> Rotating group AMIDE by     88.67129204808660     
 GROUPROTATION> Rotating group 2CH2CH3 by     50.00048094203070     
Qu       1076 E=      -84.5949145043 steps=  321 RMS= 0.76034E-04 Markov E=    -81.67756427     t=      149.7
 GROUPROTATION> Rotating group COO by     109.1535088992002     
 GROUPROTATION> Rotating group 2CH2CH3 by     64.69917447868610     
Qu       1077 E=      -86.2174101624 steps=  263 RMS= 0.77806E-04 Markov E=    -84.59491450     t=      149.9
 GROUPROTATION> Rotating group NH2 by    -130.8455465857353     
 GROUPROTATION> Rotating group AMIDE by    -32.82516655663611     
 GROUPROTATION> Rotating group CH2CH32 by     111.7493797994544     
Qu       1078 E=      -85.7435331976 steps=  213 RMS= 0.36834E-04 Markov E=    -86.21741016     t=      150.0
 GROUPROTATION> Rotating group NH2 by     69.89952069419101     
 GROUPROTATION> Rotating group AMIDE by     10.86708679899820     
 GROUPROTATION> Rotating group 2CH2CH3 by     89.31453364356835     
Qu       1079 E=      -85.7430115130 steps=  252 RMS= 0.67039E-04 Markov E=    -85.74353320     t=      150.1
 GROUPROTATION> Rotating group COO by    -43.75420821940301     
 GROUPROTATION> Rotating group AMIDE by     80.44859426430634     
 GROUPROTATION> Rotating group CH2CH31 by    -142.8782373210824     
Qu       1080 E=      -83.8403819865 steps=  249 RMS= 0.44954E-04 Markov E=    -85.74301151     t=      150.3
 GROUPROTATION> Rotating group COO by     100.8536404006181     
 GROUPROTATION> Rotating group NH2 by    -1.976774875728857     
 GROUPROTATION> Rotating group CH2CH31 by    -104.5186056265221     
 GROUPROTATION> Rotating group CH2CH32 by    -48.72363195918503     
 GROUPROTATION> Rotating group O2CH2CH3 by     76.30017771205370     
Qu       1081 E=      -83.2936199615 steps=  287 RMS= 0.56958E-04 Markov E=    -83.84038199     t=      150.4
 GROUPROTATION> Rotating group NH2 by     84.00337928760345     
 GROUPROTATION> Rotating group O2CH2CH3 by    -120.1546754854356     
Qu       1082 E=      -85.2436222980 steps=  304 RMS= 0.72867E-04 Markov E=    -83.29361996     t=      150.6
 GROUPROTATION> Rotating group NH2 by    -65.06072543118168     
 GROUPROTATION> Rotating group AMIDE by     126.6359158099334     
 GROUPROTATION> Rotating group CH2CH32 by     137.4460765362857     
 GROUPROTATION> Rotating group 2CH2CH3 by     122.4789616063120     
 GROUPROTATION> Rotating group O2CH2CH3 by     35.80496440438342     
Qu       1083 E=      -80.7525648059 steps=  294 RMS= 0.52229E-04 Markov E=    -85.24362230     t=      150.8
 GROUPROTATION> Rotating group COO by    -90.10752866622902     
Qu       1084 E=      -85.2416591770 steps=  225 RMS= 0.31288E-04 Markov E=    -85.24362230     t=      150.9
 GROUPROTATION> Rotating group NH2 by     158.1195090800876     
 GROUPROTATION> Rotating group CH2CH31 by    -70.11559254058983     
Qu       1085 E=      -85.7435332116 steps=  226 RMS= 0.43142E-04 Markov E=    -85.24165918     t=      151.0
 GROUPROTATION> Rotating group COO by     72.26496474067331     
 GROUPROTATION> Rotating group CH2CH32 by    -147.5671576830617     
Qu       1086 E=      -86.6073661032 steps=  230 RMS= 0.72408E-04 Markov E=    -85.74353321     t=      151.2
 GROUPROTATION> Rotating group COO by     87.35176187022562     
 GROUPROTATION> Rotating group NH2 by    -147.8064171716692     
 GROUPROTATION> Rotating group AMIDE by     15.95262739626041     
 GROUPROTATION> Rotating group 2CH2CH3 by     105.0073762229077     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.0680414117292     
Qu       1087 E=      -81.2598714322 steps=  259 RMS= 0.81261E-04 Markov E=    -86.60736610     t=      151.3
 GROUPROTATION> Rotating group COO by     167.0246124574782     
 GROUPROTATION> Rotating group CH2CH31 by    -170.7848376629398     
 GROUPROTATION> Rotating group CH2CH32 by    -56.89041362568140     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.64161009983424     
Qu       1088 E=      -86.5174863899 steps=  256 RMS= 0.68683E-04 Markov E=    -86.60736610     t=      151.5
 GROUPROTATION> Rotating group NH2 by     34.46674687847416     
 GROUPROTATION> Rotating group CH2CH32 by    -165.3651376190170     
Qu       1089 E=      -85.8218283956 steps=  206 RMS= 0.80994E-04 Markov E=    -86.51748639     t=      151.6
 GROUPROTATION> Rotating group COO by    -153.1078549430762     
 GROUPROTATION> Rotating group 2CH2CH3 by    -82.93430699036536     
 GROUPROTATION> Rotating group O2CH2CH3 by    -56.19591696240838     
Qu       1090 E=      -82.0638273588 steps=  283 RMS= 0.58465E-04 Markov E=    -85.82182840     t=      151.7
 GROUPROTATION> Rotating group O2CH2CH3 by     163.3086644664490     
Qu       1091 E=      -77.8472102760 steps=  223 RMS= 0.51873E-04 Markov E=    -82.06382736     t=      151.9
 GROUPROTATION> Rotating group COO by     1.658721604685276     
 GROUPROTATION> Rotating group NH2 by     64.09553756256093     
 GROUPROTATION> Rotating group CH2CH31 by     113.0624812740243     
 GROUPROTATION> Rotating group CH2CH32 by     135.6591122288782     
 GROUPROTATION> Rotating group 2CH2CH3 by     88.36157369432186     
 GROUPROTATION> Rotating group O2CH2CH3 by    -37.70575145055967     
Qu       1092 E=      -84.5949147376 steps=  271 RMS= 0.26079E-04 Markov E=    -82.06382736     t=      152.0
 GROUPROTATION> Rotating group COO by     55.83997258431663     
Qu       1093 E=      -84.5949141024 steps=  205 RMS= 0.75734E-04 Markov E=    -84.59491474     t=      152.1
 GROUPROTATION> Rotating group NH2 by    -38.77524807823594     
 GROUPROTATION> Rotating group AMIDE by    -101.3052264985440     
Qu       1094 E=      -86.2174101609 steps=  315 RMS= 0.88241E-04 Markov E=    -84.59491410     t=      152.3
 GROUPROTATION> Rotating group AMIDE by    -130.3514820440893     
Qu       1095 E=      -84.2074649729 steps=  219 RMS= 0.71565E-04 Markov E=    -86.21741016     t=      152.4
Qu       1096 E=      -86.2174101609 steps=    0 RMS= 0.88241E-04 Markov E=    -86.21741016     t=      152.4
 GROUPROTATION> Rotating group COO by    -120.4257280969236     
 GROUPROTATION> Rotating group NH2 by    -112.5622985183281     
Qu       1097 E=      -86.6234469115 steps=  215 RMS= 0.76273E-04 Markov E=    -86.21741016     t=      152.5
 GROUPROTATION> Rotating group COO by    -149.0156792685238     
 GROUPROTATION> Rotating group NH2 by     140.1123696025608     
 GROUPROTATION> Rotating group AMIDE by     16.61875012253384     
 GROUPROTATION> Rotating group CH2CH32 by     10.05592155473645     
 GROUPROTATION> Rotating group O2CH2CH3 by     86.26341425495464     
Qu       1098 E=      -85.1841458288 steps=  317 RMS= 0.43339E-04 Markov E=    -86.62344691     t=      152.7
 GROUPROTATION> Rotating group NH2 by    -155.1876223769503     
 GROUPROTATION> Rotating group CH2CH31 by     89.19212701325142     
 GROUPROTATION> Rotating group CH2CH32 by     17.28561453683547     
 GROUPROTATION> Rotating group 2CH2CH3 by     98.84845963534563     
Qu       1099 E=      -84.2368485476 steps=  278 RMS= 0.86189E-04 Markov E=    -86.62344691     t=      152.9
 GROUPROTATION> Rotating group AMIDE by    -125.4818821347293     
 GROUPROTATION> Rotating group CH2CH32 by    -163.4118652447900     
 GROUPROTATION> Rotating group O2CH2CH3 by    -89.91307307818309     
Qu       1100 E=      -80.8364677356 steps=  317 RMS= 0.65225E-04 Markov E=    -84.23684855     t=      153.1
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     169.2702922566201     
 GROUPROTATION> Rotating group NH2 by     125.9474176905062     
 GROUPROTATION> Rotating group CH2CH31 by     179.7072466907299     
 GROUPROTATION> Rotating group CH2CH32 by    -115.2952519664210     
Qu       1101 E=      -82.4343887459 steps=  227 RMS= 0.89903E-04 Markov E=    -80.83646774     t=      153.2
 GROUPROTATION> Rotating group COO by   -0.7732556360550724     
 GROUPROTATION> Rotating group NH2 by    -38.33380049817158     
Qu       1102 E=      -82.4343886132 steps=  198 RMS= 0.79770E-04 Markov E=    -82.43438875     t=      153.3
 GROUPROTATION> Rotating group AMIDE by    -7.062891891641723     
Qu       1103 E=      -82.4343887113 steps=  202 RMS= 0.92519E-04 Markov E=    -82.43438861     t=      153.4
 GROUPROTATION> Rotating group COO by     32.45820592194590     
 GROUPROTATION> Rotating group NH2 by    -72.08521981475350     
 GROUPROTATION> Rotating group CH2CH31 by     30.70222870052142     
 GROUPROTATION> Rotating group CH2CH32 by    -149.2488677603325     
Qu       1104 E=      -82.1770086248 steps=  232 RMS= 0.48752E-04 Markov E=    -82.43438871     t=      153.6
 GROUPROTATION> Rotating group 2CH2CH3 by    -145.4846418753320     
Qu       1105 E=      -79.3554011742 steps=  267 RMS= 0.64059E-04 Markov E=    -82.43438871     t=      153.7
 GROUPROTATION> Rotating group COO by    -172.1861556385734     
 GROUPROTATION> Rotating group NH2 by     75.28369916496858     
 GROUPROTATION> Rotating group O2CH2CH3 by     146.7710546381625     
Qu       1106 E=      -81.2697587779 steps=  315 RMS= 0.38502E-04 Markov E=    -82.43438871     t=      153.9
 GROUPROTATION> Rotating group COO by     134.6592197688128     
 GROUPROTATION> Rotating group NH2 by     52.07296521421895     
 GROUPROTATION> Rotating group O2CH2CH3 by     110.6802021489457     
Qu       1107 E=      -81.9482670581 steps=  273 RMS= 0.29721E-04 Markov E=    -82.43438871     t=      154.1
Qu       1108 E=      -81.9482670581 steps=    0 RMS= 0.29721E-04 Markov E=    -81.94826706     t=      154.1
 GROUPROTATION> Rotating group COO by    -148.2899938228368     
 GROUPROTATION> Rotating group NH2 by     41.93504575086349     
 GROUPROTATION> Rotating group CH2CH31 by    -88.85508480485142     
 GROUPROTATION> Rotating group O2CH2CH3 by     112.6419423679703     
Qu       1109 E=      -80.5499412648 steps=  251 RMS= 0.95211E-04 Markov E=    -81.94826706     t=      154.2
Qu       1110 E=      -81.9482670581 steps=    0 RMS= 0.29721E-04 Markov E=    -81.94826706     t=      154.2
 GROUPROTATION> Rotating group COO by    -33.17076584640489     
 GROUPROTATION> Rotating group NH2 by     143.2367324499971     
 GROUPROTATION> Rotating group O2CH2CH3 by     168.8825502650148     
Qu       1111 E=      -80.4194152220 steps=  226 RMS= 0.53892E-04 Markov E=    -81.94826706     t=      154.3
Qu       1112 E=      -81.9482670581 steps=    0 RMS= 0.29721E-04 Markov E=    -81.94826706     t=      154.3
 GROUPROTATION> Rotating group COO by    -40.41416050621425     
 GROUPROTATION> Rotating group CH2CH31 by    -120.3494509120304     
 GROUPROTATION> Rotating group CH2CH32 by    -98.66340895534552     
Qu       1113 E=      -83.1687349026 steps=  219 RMS= 0.74786E-04 Markov E=    -81.94826706     t=      154.5
 GROUPROTATION> Rotating group O2CH2CH3 by    -44.70354587740102     
Qu       1114 E=      -85.1614752226 steps=  300 RMS= 0.78774E-04 Markov E=    -83.16873490     t=      154.6
 GROUPROTATION> Rotating group NH2 by    -138.1103921651508     
 GROUPROTATION> Rotating group CH2CH31 by     20.58819150714321     
 GROUPROTATION> Rotating group CH2CH32 by     56.36952238337358     
Qu       1115 E=      -83.3989513365 steps=  239 RMS= 0.40133E-04 Markov E=    -85.16147522     t=      154.8
 GROUPROTATION> Rotating group NH2 by     73.25638653587217     
Qu       1116 E=      -84.9784195309 steps=  213 RMS= 0.61719E-04 Markov E=    -85.16147522     t=      154.9
 GROUPROTATION> Rotating group NH2 by     73.51755324232828     
Qu       1117 E=      -84.1912024934 steps=  208 RMS= 0.75514E-04 Markov E=    -84.97841953     t=      155.0
 GROUPROTATION> Rotating group CH2CH31 by     8.845982045614660     
 GROUPROTATION> Rotating group CH2CH32 by    -4.185053511753088     
Qu       1118 E=      -84.9784194784 steps=  216 RMS= 0.70605E-04 Markov E=    -84.97841953     t=      155.1
 GROUPROTATION> Rotating group COO by    -44.56451211253212     
 GROUPROTATION> Rotating group NH2 by     47.74383962012701     
 GROUPROTATION> Rotating group AMIDE by    -89.23869884549759     
 GROUPROTATION> Rotating group CH2CH32 by    -56.30021382846982     
 GROUPROTATION> Rotating group 2CH2CH3 by     169.8475935201968     
Qu       1119 E=      -84.6262997220 steps=  327 RMS= 0.69248E-04 Markov E=    -84.97841948     t=      155.3
 GROUPROTATION> Rotating group NH2 by     29.23736338225342     
 GROUPROTATION> Rotating group CH2CH32 by     72.50507702964124     
 GROUPROTATION> Rotating group 2CH2CH3 by    -79.97792149244896     
Qu       1120 E=      -85.7570480708 steps=  251 RMS= 0.82369E-04 Markov E=    -84.62629972     t=      155.4
 GROUPROTATION> Rotating group COO by    -170.8866161205084     
 GROUPROTATION> Rotating group AMIDE by    -134.6339282339408     
 GROUPROTATION> Rotating group CH2CH32 by    -64.07196387590460     
Qu       1121 E=      -84.9788140908 steps=  226 RMS= 0.90834E-04 Markov E=    -85.75704807     t=      155.6
 GROUPROTATION> Rotating group COO by    -76.06202322034866     
 GROUPROTATION> Rotating group NH2 by     153.2437557293529     
 GROUPROTATION> Rotating group AMIDE by    -96.67179569314767     
 GROUPROTATION> Rotating group CH2CH32 by    -164.8557238096218     
 GROUPROTATION> Rotating group 2CH2CH3 by    -116.6754152931177     
Qu       1122 E=      -75.8477222297 steps=  258 RMS= 0.32987E-04 Markov E=    -84.97881409     t=      155.7
 GROUPROTATION> Rotating group COO by     111.8155109474203     
 GROUPROTATION> Rotating group NH2 by    -70.02362341815690     
Qu       1123 E=      -85.1614752064 steps=  211 RMS= 0.89237E-04 Markov E=    -84.97881409     t=      155.8
 GROUPROTATION> Rotating group COO by    -61.34372376745128     
 GROUPROTATION> Rotating group NH2 by    -67.01018021137605     
 GROUPROTATION> Rotating group CH2CH31 by     67.30705637347074     
Qu       1124 E=      -83.6465378760 steps=  237 RMS= 0.46136E-04 Markov E=    -85.16147521     t=      156.0
 GROUPROTATION> Rotating group NH2 by     151.7618598039788     
 GROUPROTATION> Rotating group AMIDE by     17.24537940362958     
 GROUPROTATION> Rotating group 2CH2CH3 by     17.33434594154714     
Qu       1125 E=      -84.6045093953 steps=  212 RMS= 0.51741E-04 Markov E=    -83.64653788     t=      156.1
 GROUPROTATION> Rotating group COO by    -153.6423455897666     
 GROUPROTATION> Rotating group NH2 by     76.01596629828661     
 GROUPROTATION> Rotating group AMIDE by     43.12654275794375     
 GROUPROTATION> Rotating group CH2CH31 by    -175.9528272555855     
 GROUPROTATION> Rotating group 2CH2CH3 by    -134.2545520342540     
Qu       1126 E=      -79.9753394799 steps=  330 RMS= 0.59480E-04 Markov E=    -84.60450940     t=      156.3
 GROUPROTATION> Rotating group COO by    -9.512671010921812     
 GROUPROTATION> Rotating group NH2 by     86.70453829652303     
 GROUPROTATION> Rotating group 2CH2CH3 by    -27.00250452417851     
 GROUPROTATION> Rotating group O2CH2CH3 by     4.379816897973416     
Qu       1127 E=      -84.4328180025 steps=  230 RMS= 0.86386E-04 Markov E=    -84.60450940     t=      156.4
 GROUPROTATION> Rotating group COO by     64.13928379968675     
 GROUPROTATION> Rotating group CH2CH31 by     30.73951324310339     
 GROUPROTATION> Rotating group 2CH2CH3 by     176.6076997486801     
Qu       1128 E=      -81.8242924248 steps=  306 RMS= 0.72804E-04 Markov E=    -84.60450940     t=      156.6
 GROUPROTATION> Rotating group NH2 by     78.95927000547427     
 GROUPROTATION> Rotating group 2CH2CH3 by     120.5170613982976     
Qu       1129 E=      -83.3379514176 steps=  267 RMS= 0.62291E-04 Markov E=    -84.60450940     t=      156.7
 GROUPROTATION> Rotating group NH2 by     4.820129890454474     
 GROUPROTATION> Rotating group AMIDE by     160.9950994457396     
 GROUPROTATION> Rotating group CH2CH32 by    -40.00268476569845     
 GROUPROTATION> Rotating group 2CH2CH3 by     128.6404897785267     
Qu       1130 E=      -85.7654594472 steps=  299 RMS= 0.66657E-04 Markov E=    -84.60450940     t=      156.9
 GROUPROTATION> Rotating group COO by    -165.1515065347924     
 GROUPROTATION> Rotating group AMIDE by    -12.57940298250592     
 GROUPROTATION> Rotating group CH2CH32 by     73.32588568651049     
 GROUPROTATION> Rotating group 2CH2CH3 by    -25.53156508207165     
 GROUPROTATION> Rotating group O2CH2CH3 by     20.79491117219123     
Qu       1131 E=      -84.2514647565 steps=  250 RMS= 0.49116E-04 Markov E=    -85.76545945     t=      157.0
 GROUPROTATION> Rotating group NH2 by    -76.33062821411546     
 GROUPROTATION> Rotating group AMIDE by    -23.27608068448998     
 GROUPROTATION> Rotating group CH2CH31 by     107.3459660235543     
 GROUPROTATION> Rotating group CH2CH32 by     87.34345232286594     
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.23291894099535     
Qu       1132 E=      -85.4226994403 steps=  274 RMS= 0.71994E-04 Markov E=    -84.25146476     t=      157.2
 GROUPROTATION> Rotating group AMIDE by     161.4219973778706     
Qu       1133 E=      -83.4385597046 steps=  225 RMS= 0.13123E-04 Markov E=    -85.42269944     t=      157.3
Qu       1134 E=      -85.4226994403 steps=    0 RMS= 0.71994E-04 Markov E=    -85.42269944     t=      157.3
 GROUPROTATION> Rotating group NH2 by     96.19404871006076     
Qu       1135 E=      -86.4930743924 steps=  202 RMS= 0.41660E-04 Markov E=    -85.42269944     t=      157.4
 GROUPROTATION> Rotating group NH2 by    -100.9015686953942     
 GROUPROTATION> Rotating group AMIDE by    -144.6320293711300     
 GROUPROTATION> Rotating group CH2CH32 by    -24.61291370346130     
 GROUPROTATION> Rotating group 2CH2CH3 by     167.8912606783746     
Qu       1136 E=      -80.7655000782 steps=  323 RMS= 0.96528E-04 Markov E=    -86.49307439     t=      157.6
 GROUPROTATION> Rotating group COO by    -114.8225413240128     
 GROUPROTATION> Rotating group NH2 by    -128.2481365418014     
Qu       1137 E=      -85.4251736843 steps=  215 RMS= 0.98868E-04 Markov E=    -86.49307439     t=      157.7
 GROUPROTATION> Rotating group COO by     138.0213210546645     
 GROUPROTATION> Rotating group NH2 by    -173.2797733529697     
Qu       1138 E=      -85.4251737569 steps=  215 RMS= 0.70095E-04 Markov E=    -86.49307439     t=      157.9
 GROUPROTATION> Rotating group COO by    -133.5829322542914     
 GROUPROTATION> Rotating group NH2 by     146.5870709700586     
 GROUPROTATION> Rotating group AMIDE by    -88.41404739496592     
Qu       1139 E=      -84.4128946761 steps=  252 RMS= 0.55657E-04 Markov E=    -85.42517376     t=      158.0
 GROUPROTATION> Rotating group COO by    -98.08057689298883     
Qu       1140 E=      -84.4159275249 steps=  216 RMS= 0.92928E-04 Markov E=    -84.41289468     t=      158.1
 GROUPROTATION> Rotating group COO by    -80.71311669316216     
 GROUPROTATION> Rotating group NH2 by    -63.83503152662976     
 GROUPROTATION> Rotating group AMIDE by    -17.78290327253829     
 GROUPROTATION> Rotating group CH2CH31 by     31.55978237760561     
 GROUPROTATION> Rotating group CH2CH32 by     157.3948904168998     
 GROUPROTATION> Rotating group 2CH2CH3 by     172.4106842533257     
Qu       1141 E=      -84.3606755077 steps=  390 RMS= 0.83541E-04 Markov E=    -84.41592752     t=      158.4
 GROUPROTATION> Rotating group COO by    -130.1784304454852     
 GROUPROTATION> Rotating group NH2 by    -35.99375602263782     
 GROUPROTATION> Rotating group AMIDE by    -132.5634575620211     
 GROUPROTATION> Rotating group 2CH2CH3 by    -5.538976747808064     
Qu       1142 E=      -86.6271972219 steps=  216 RMS= 0.93408E-04 Markov E=    -84.36067551     t=      158.5
 GROUPROTATION> Rotating group COO by     138.5698922598842     
 GROUPROTATION> Rotating group NH2 by    -148.7761779390567     
 GROUPROTATION> Rotating group AMIDE by    -101.8890030250136     
 GROUPROTATION> Rotating group CH2CH32 by     9.962831956836936     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.40350416376039     
Qu       1143 E=      -83.3966325473 steps=  276 RMS= 0.62434E-04 Markov E=    -86.62719722     t=      158.7
 GROUPROTATION> Rotating group COO by    -48.59964231707276     
 GROUPROTATION> Rotating group CH2CH31 by     135.4467384961663     
 GROUPROTATION> Rotating group O2CH2CH3 by    2.2341218540447016E-002
Qu       1144 E=      -87.1020580598 steps=  244 RMS= 0.36068E-04 Markov E=    -86.62719722     t=      158.8
 GROUPROTATION> Rotating group COO by     10.58926885161680     
 GROUPROTATION> Rotating group AMIDE by    -179.0014712713951     
 GROUPROTATION> Rotating group CH2CH31 by     78.91919143494863     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.79617345556471     
 GROUPROTATION> Rotating group O2CH2CH3 by     44.50003120975694     
Qu       1145 E=      -83.4955464753 steps=  236 RMS= 0.70781E-04 Markov E=    -87.10205806     t=      158.9
 GROUPROTATION> Rotating group COO by    -61.26327299644463     
 GROUPROTATION> Rotating group NH2 by    -170.2769254984738     
 GROUPROTATION> Rotating group 2CH2CH3 by    -79.97942557826237     
Qu       1146 E=      -86.0418858785 steps=  311 RMS= 0.74359E-04 Markov E=    -87.10205806     t=      159.1
 GROUPROTATION> Rotating group NH2 by     90.32133238756278     
 GROUPROTATION> Rotating group AMIDE by     15.33523849077631     
 GROUPROTATION> Rotating group CH2CH31 by    -69.76136176908055     
Qu       1147 E=      -86.6271975973 steps=  257 RMS= 0.53252E-04 Markov E=    -86.04188588     t=      159.2
 GROUPROTATION> Rotating group 2CH2CH3 by    3.2360229934571549E-002
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.838276313828167     
Qu       1148 E=      -86.6271971048 steps=  192 RMS= 0.92718E-04 Markov E=    -86.62719760     t=      159.4
 GROUPROTATION> Rotating group AMIDE by    -6.479821210501520     
 GROUPROTATION> Rotating group CH2CH32 by    -93.22471357651543     
Qu       1149 E=      -85.8371887739 steps=  225 RMS= 0.78763E-04 Markov E=    -86.62719710     t=      159.5
 GROUPROTATION> Rotating group COO by    -16.81363732743568     
 GROUPROTATION> Rotating group CH2CH31 by    -85.20161032976118     
 GROUPROTATION> Rotating group O2CH2CH3 by     165.4797877410939     
Qu       1150 E=      -84.7534075669 steps=  229 RMS= 0.52453E-04 Markov E=    -86.62719710     t=      159.6
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -19.85705114282533     
 GROUPROTATION> Rotating group NH2 by     149.4157267091522     
Qu       1151 E=      -84.1638770570 steps=  212 RMS= 0.75939E-04 Markov E=    -84.75340757     t=      159.7
 GROUPROTATION> Rotating group NH2 by    -113.1961785137897     
 GROUPROTATION> Rotating group CH2CH31 by     74.41710220106408     
 GROUPROTATION> Rotating group CH2CH32 by    -10.86118425824379     
 GROUPROTATION> Rotating group O2CH2CH3 by     18.42139644434733     
Qu       1152 E=      -83.9592592727 steps=  214 RMS= 0.26941E-04 Markov E=    -84.16387706     t=      159.8
 GROUPROTATION> Rotating group COO by    -36.80244333689425     
 GROUPROTATION> Rotating group O2CH2CH3 by    -169.3077538326997     
Qu       1153 E=      -86.6073660478 steps=  231 RMS= 0.85151E-04 Markov E=    -83.95925927     t=      160.0
 GROUPROTATION> Rotating group COO by     29.82649118639063     
 GROUPROTATION> Rotating group NH2 by     125.2610420600816     
 GROUPROTATION> Rotating group AMIDE by    -146.0143636411449     
 GROUPROTATION> Rotating group CH2CH31 by    -126.5466421426315     
Qu       1154 E=      -84.4334064536 steps=  234 RMS= 0.24518E-04 Markov E=    -86.60736605     t=      160.1
 GROUPROTATION> Rotating group COO by     144.9537437826006     
 GROUPROTATION> Rotating group NH2 by     60.10957382404826     
 GROUPROTATION> Rotating group AMIDE by    -63.78695212934677     
 GROUPROTATION> Rotating group CH2CH31 by    -100.6147883069151     
 GROUPROTATION> Rotating group O2CH2CH3 by     13.50946077633478     
Qu       1155 E=      -84.9784195068 steps=  263 RMS= 0.49963E-04 Markov E=    -84.43340645     t=      160.2
 GROUPROTATION> Rotating group CH2CH32 by     122.4583834648700     
 GROUPROTATION> Rotating group O2CH2CH3 by     29.73086392165781     
Qu       1156 E=      -84.1900412229 steps=  216 RMS= 0.46390E-04 Markov E=    -84.97841951     t=      160.4
 GROUPROTATION> Rotating group COO by     40.84740901547953     
 GROUPROTATION> Rotating group NH2 by    -74.76480542810560     
 GROUPROTATION> Rotating group 2CH2CH3 by    -23.17641502657874     
 GROUPROTATION> Rotating group O2CH2CH3 by     113.9363992153878     
Qu       1157 E=      -83.2218404698 steps=  292 RMS= 0.52503E-04 Markov E=    -84.19004122     t=      160.5
 GROUPROTATION> Rotating group COO by    -1.490056727066413     
 GROUPROTATION> Rotating group AMIDE by     39.68934446519562     
 GROUPROTATION> Rotating group CH2CH31 by    -164.6786126196685     
Qu       1158 E=      -82.2246712197 steps=  232 RMS= 0.38210E-04 Markov E=    -84.19004122     t=      160.7
 GROUPROTATION> Rotating group COO by    -76.55684316268257     
 GROUPROTATION> Rotating group NH2 by    -132.7107228957128     
 GROUPROTATION> Rotating group CH2CH31 by    -136.7753528497957     
 GROUPROTATION> Rotating group CH2CH32 by    -31.80571620840120     
 GROUPROTATION> Rotating group O2CH2CH3 by     45.11029305711565     
Qu       1159 E=      -83.6128244101 steps=  298 RMS= 0.73569E-04 Markov E=    -84.19004122     t=      160.8
 GROUPROTATION> Rotating group NH2 by    -97.87770680798667     
 GROUPROTATION> Rotating group AMIDE by    -146.7090086752134     
 GROUPROTATION> Rotating group CH2CH31 by    -117.1260860057736     
 GROUPROTATION> Rotating group 2CH2CH3 by    -78.20510861936498     
Qu       1160 E=      -84.3124876183 steps=  285 RMS= 0.89246E-04 Markov E=    -84.19004122     t=      161.0
 GROUPROTATION> Rotating group COO by    -34.43868840448848     
 GROUPROTATION> Rotating group NH2 by    -161.6260783012912     
 GROUPROTATION> Rotating group AMIDE by    -149.4990094918049     
 GROUPROTATION> Rotating group 2CH2CH3 by    -31.59697262281848     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.4646279201299     
Qu       1161 E=      -78.6961816084 steps=  270 RMS= 0.57962E-04 Markov E=    -84.31248762     t=      161.1
 GROUPROTATION> Rotating group COO by     165.2106375484782     
 GROUPROTATION> Rotating group CH2CH31 by     172.0494256176320     
Qu       1162 E=      -86.2888018084 steps=  224 RMS= 0.74591E-04 Markov E=    -84.31248762     t=      161.3
 GROUPROTATION> Rotating group COO by     57.12109593006968     
 GROUPROTATION> Rotating group AMIDE by     163.0766144465578     
 GROUPROTATION> Rotating group CH2CH31 by    -103.3084168376309     
 GROUPROTATION> Rotating group CH2CH32 by    -145.6164001173083     
Qu       1163 E=      -84.3654578446 steps=  255 RMS= 0.87960E-04 Markov E=    -86.28880181     t=      161.4
 GROUPROTATION> Rotating group COO by     8.650415659576032     
 GROUPROTATION> Rotating group NH2 by     26.47282407298465     
 GROUPROTATION> Rotating group O2CH2CH3 by     73.70458314113253     
Qu       1164 E=      -86.2888018098 steps=  307 RMS= 0.51338E-04 Markov E=    -86.28880181     t=      161.6
 GROUPROTATION> Rotating group COO by    -108.6756210672344     
 GROUPROTATION> Rotating group NH2 by     20.95022704718177     
 GROUPROTATION> Rotating group AMIDE by    -54.00846971268341     
 GROUPROTATION> Rotating group 2CH2CH3 by     13.39942446153349     
 GROUPROTATION> Rotating group O2CH2CH3 by    -23.08375913536623     
Qu       1165 E=      -86.2915689313 steps=  237 RMS= 0.86677E-05 Markov E=    -86.28880181     t=      161.7
 GROUPROTATION> Rotating group NH2 by     179.0124606010519     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.7230359951393     
Qu       1166 E=      -81.2834405206 steps=  268 RMS= 0.50079E-04 Markov E=    -86.29156893     t=      161.9
 GROUPROTATION> Rotating group COO by     97.56192559942423     
 GROUPROTATION> Rotating group NH2 by     155.1451617205191     
 GROUPROTATION> Rotating group AMIDE by    -135.9168749438748     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.41967223127992     
Qu       1167 E=      -84.1876536192 steps=  228 RMS= 0.44661E-04 Markov E=    -86.29156893     t=      162.0
 GROUPROTATION> Rotating group COO by     111.0898047500922     
Qu       1168 E=      -86.2888018047 steps=  218 RMS= 0.17768E-04 Markov E=    -86.29156893     t=      162.1
 GROUPROTATION> Rotating group NH2 by    -5.623756929667252     
 GROUPROTATION> Rotating group AMIDE by    -45.41749436900326     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.1599631839518     
Qu       1169 E=      -83.8536960134 steps=  239 RMS= 0.38669E-04 Markov E=    -86.28880180     t=      162.3
 GROUPROTATION> Rotating group COO by     16.47963131774716     
 GROUPROTATION> Rotating group NH2 by     78.79819414127597     
 GROUPROTATION> Rotating group CH2CH31 by    -142.5411887782141     
 GROUPROTATION> Rotating group O2CH2CH3 by    -31.27624495177335     
Qu       1170 E=      -83.9833096998 steps=  278 RMS= 0.64166E-04 Markov E=    -86.28880180     t=      162.4
 GROUPROTATION> Rotating group COO by    -147.8717656434954     
 GROUPROTATION> Rotating group NH2 by     21.20066337644897     
 GROUPROTATION> Rotating group AMIDE by    -52.50553291044378     
Qu       1171 E=      -86.2915689154 steps=  236 RMS= 0.96084E-04 Markov E=    -86.28880180     t=      162.5
 GROUPROTATION> Rotating group COO by    -112.3406987330879     
 GROUPROTATION> Rotating group AMIDE by     11.90195314141974     
 GROUPROTATION> Rotating group CH2CH32 by     69.43510775191352     
 GROUPROTATION> Rotating group O2CH2CH3 by     46.71119131948019     
Qu       1172 E=      -83.6973160112 steps=  320 RMS= 0.75355E-04 Markov E=    -86.29156892     t=      162.7
 GROUPROTATION> Rotating group COO by    -101.6940747681816     
 GROUPROTATION> Rotating group NH2 by     117.3694999457639     
 GROUPROTATION> Rotating group O2CH2CH3 by    -77.61373342334159     
Qu       1173 E=      -81.5918362866 steps=  249 RMS= 0.30193E-04 Markov E=    -83.69731601     t=      162.9
 GROUPROTATION> Rotating group COO by    -120.5192850811411     
 GROUPROTATION> Rotating group NH2 by     154.2902150629282     
 GROUPROTATION> Rotating group CH2CH32 by     12.32609838438913     
 GROUPROTATION> Rotating group 2CH2CH3 by    -56.74190555394313     
 GROUPROTATION> Rotating group O2CH2CH3 by     113.8491759795112     
Qu       1174 E=      -82.5774479761 steps=  351 RMS= 0.61088E-04 Markov E=    -83.69731601     t=      163.1
 GROUPROTATION> Rotating group CH2CH31 by     52.26890913357991     
 GROUPROTATION> Rotating group 2CH2CH3 by     11.81464904626763     
Qu       1175 E=      -82.4953321705 steps=  227 RMS= 0.95609E-04 Markov E=    -82.57744798     t=      163.2
 GROUPROTATION> Rotating group COO by    -56.37334940147872     
 GROUPROTATION> Rotating group NH2 by    -39.78233494335976     
Qu       1176 E=      -82.4953321699 steps=  218 RMS= 0.83242E-04 Markov E=    -82.49533217     t=      163.3
 GROUPROTATION> Rotating group COO by    -73.15647196517041     
 GROUPROTATION> Rotating group NH2 by    -80.26396597665970     
 GROUPROTATION> Rotating group CH2CH32 by     146.5005684749635     
 GROUPROTATION> Rotating group O2CH2CH3 by     53.44499489123189     
Qu       1177 E=      -83.9027841287 steps=  245 RMS= 0.55382E-04 Markov E=    -82.49533217     t=      163.5
 GROUPROTATION> Rotating group COO by    -55.56255004356706     
 GROUPROTATION> Rotating group CH2CH31 by     72.56376260192748     
Qu       1178 E=      -84.0072392219 steps=  241 RMS= 0.75108E-04 Markov E=    -83.90278413     t=      163.6
 GROUPROTATION> Rotating group COO by     20.89129200081474     
 GROUPROTATION> Rotating group O2CH2CH3 by     173.1386605181136     
Qu       1179 E=      -83.3889465072 steps=  284 RMS= 0.94299E-04 Markov E=    -84.00723922     t=      163.8
 GROUPROTATION> Rotating group AMIDE by    -166.1588555123667     
 GROUPROTATION> Rotating group 2CH2CH3 by    -132.1248199157026     
Qu       1180 E=      -74.9247115405 steps=  222 RMS= 0.41188E-04 Markov E=    -83.38894651     t=      163.9
 GROUPROTATION> Rotating group COO by     59.40418923309947     
 GROUPROTATION> Rotating group NH2 by     12.47391341653551     
 GROUPROTATION> Rotating group CH2CH31 by     169.3290014316501     
Qu       1181 E=      -84.5549431676 steps=  258 RMS= 0.63488E-04 Markov E=    -83.38894651     t=      164.0
 GROUPROTATION> Rotating group NH2 by     125.8916570585225     
 GROUPROTATION> Rotating group CH2CH32 by    -172.4117881480240     
 GROUPROTATION> Rotating group 2CH2CH3 by     159.6925308332350     
 GROUPROTATION> Rotating group O2CH2CH3 by     106.6874485911421     
Qu       1182 E=      -83.3238097597 steps=  321 RMS= 0.95127E-04 Markov E=    -84.55494317     t=      164.2
 GROUPROTATION> Rotating group NH2 by    -147.9313450681360     
Qu       1183 E=      -83.4425254978 steps=  198 RMS= 0.71217E-04 Markov E=    -84.55494317     t=      164.3
 GROUPROTATION> Rotating group AMIDE by    -38.58228250587625     
Qu       1184 E=      -83.4425253922 steps=  204 RMS= 0.73845E-04 Markov E=    -83.44252550     t=      164.4
 GROUPROTATION> Rotating group NH2 by     132.3642702819597     
 GROUPROTATION> Rotating group 2CH2CH3 by    -171.8196175567911     
Qu       1185 E=      -77.1754675952 steps=  231 RMS= 0.21813E-04 Markov E=    -83.44252539     t=      164.6
 GROUPROTATION> Rotating group COO by     161.0183091496232     
 GROUPROTATION> Rotating group NH2 by     163.2387144901324     
 GROUPROTATION> Rotating group O2CH2CH3 by    -83.54925591467739     
Qu       1186 E=      -85.1759912162 steps=  220 RMS= 0.86583E-04 Markov E=    -83.44252539     t=      164.7
 GROUPROTATION> Rotating group AMIDE by    -147.2178986241131     
 GROUPROTATION> Rotating group 2CH2CH3 by    -28.73048758124842     
 GROUPROTATION> Rotating group O2CH2CH3 by     30.39902426957950     
Qu       1187 E=      -83.0234480281 steps=  227 RMS= 0.65129E-04 Markov E=    -85.17599122     t=      164.8
 GROUPROTATION> Rotating group COO by    -39.09905677006620     
 GROUPROTATION> Rotating group CH2CH31 by    -120.3961888052846     
Qu       1188 E=      -84.5323640224 steps=  291 RMS= 0.68172E-04 Markov E=    -83.02344803     t=      165.0
 GROUPROTATION> Rotating group COO by    -87.93739191064681     
 GROUPROTATION> Rotating group NH2 by    -49.87722735562470     
 GROUPROTATION> Rotating group AMIDE by    -54.64378495108212     
 GROUPROTATION> Rotating group CH2CH31 by     66.52246333439412     
 GROUPROTATION> Rotating group CH2CH32 by     9.064201731969078     
Qu       1189 E=      -84.5323640222 steps=  275 RMS= 0.78373E-04 Markov E=    -84.53236402     t=      165.1
 GROUPROTATION> Rotating group COO by    -45.59435394100784     
 GROUPROTATION> Rotating group AMIDE by     1.202599533765554     
 GROUPROTATION> Rotating group CH2CH31 by     65.31710280024927     
Qu       1190 E=      -84.5323640233 steps=  238 RMS= 0.41190E-04 Markov E=    -84.53236402     t=      165.3
 GROUPROTATION> Rotating group COO by     33.35971524283056     
 GROUPROTATION> Rotating group NH2 by    -86.12612798382789     
 GROUPROTATION> Rotating group AMIDE by     146.6475405603919     
Qu       1191 E=      -85.6156818650 steps=  211 RMS= 0.81438E-04 Markov E=    -84.53236402     t=      165.4
 GROUPROTATION> Rotating group AMIDE by    -99.40667933241949     
 GROUPROTATION> Rotating group CH2CH31 by     161.7799156506513     
 GROUPROTATION> Rotating group CH2CH32 by     54.06927665226704     
 GROUPROTATION> Rotating group 2CH2CH3 by    -28.77380258968276     
Qu       1192 E=      -82.3027551740 steps=  276 RMS= 0.94016E-04 Markov E=    -85.61568186     t=      165.6
 GROUPROTATION> Rotating group COO by     105.0774421869327     
 GROUPROTATION> Rotating group AMIDE by     66.45249869082407     
 GROUPROTATION> Rotating group CH2CH31 by     176.9654205007646     
 GROUPROTATION> Rotating group CH2CH32 by    -47.82500525413069     
 GROUPROTATION> Rotating group 2CH2CH3 by    -68.91002280900781     
Qu       1193 E=      -85.3107404249 steps=  330 RMS= 0.76574E-04 Markov E=    -85.61568186     t=      165.7
 GROUPROTATION> Rotating group COO by     152.1285574787959     
Qu       1194 E=      -85.3090502337 steps=  194 RMS= 0.86548E-04 Markov E=    -85.31074042     t=      165.8
 GROUPROTATION> Rotating group CH2CH31 by     109.0708371925998     
Qu       1195 E=      -83.1634565500 steps=  237 RMS= 0.34689E-04 Markov E=    -85.30905023     t=      166.0
Qu       1196 E=      -83.1634565500 steps=    0 RMS= 0.34689E-04 Markov E=    -83.16345655     t=      166.0
 GROUPROTATION> Rotating group COO by    -75.34952357933511     
 GROUPROTATION> Rotating group CH2CH31 by    -41.89841201544734     
 GROUPROTATION> Rotating group CH2CH32 by    -48.21736765967987     
 GROUPROTATION> Rotating group 2CH2CH3 by    -23.62191004541314     
Qu       1197 E=      -85.6125019378 steps=  236 RMS= 0.74899E-04 Markov E=    -83.16345655     t=      166.1
 GROUPROTATION> Rotating group COO by    -21.89939903932996     
 GROUPROTATION> Rotating group NH2 by     57.91084521206578     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.6355411784452     
Qu       1198 E=      -83.7646696104 steps=  247 RMS= 0.48014E-04 Markov E=    -85.61250194     t=      166.2
 GROUPROTATION> Rotating group CH2CH31 by    -167.5211747765434     
 GROUPROTATION> Rotating group CH2CH32 by    -107.4446857504634     
 GROUPROTATION> Rotating group O2CH2CH3 by    -166.1467379962702     
Qu       1199 E=      -69.3790687478 steps=  270 RMS= 0.58663E-04 Markov E=    -83.76466961     t=      166.4
 GROUPROTATION> Rotating group COO by    -173.0999316228328     
 GROUPROTATION> Rotating group NH2 by     77.59799629368112     
Qu       1200 E=      -83.0085047334 steps=  205 RMS= 0.80374E-04 Markov E=    -83.76466961     t=      166.5
Acceptance ratio for previous     50 steps=  0.7000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by     117.9467956724671     
 GROUPROTATION> Rotating group CH2CH32 by    -175.5270383339391     
 GROUPROTATION> Rotating group 2CH2CH3 by     133.9672945588520     
 GROUPROTATION> Rotating group O2CH2CH3 by    -123.3848353336634     
Qu       1201 E=      -83.5755464159 steps=  234 RMS= 0.82341E-04 Markov E=    -83.00850473     t=      166.7
 GROUPROTATION> Rotating group COO by     121.5196058747617     
 GROUPROTATION> Rotating group NH2 by    0.6193360201830167     
 GROUPROTATION> Rotating group AMIDE by    -42.64782956117256     
Qu       1202 E=      -83.5764531122 steps=  225 RMS= 0.54812E-04 Markov E=    -83.57554642     t=      166.8
 GROUPROTATION> Rotating group COO by    -157.2876762080117     
 GROUPROTATION> Rotating group NH2 by    -42.23789044995529     
Qu       1203 E=      -83.5755464165 steps=  217 RMS= 0.23960E-04 Markov E=    -83.57645311     t=      166.9
 GROUPROTATION> Rotating group COO by     23.25365240809133     
 GROUPROTATION> Rotating group NH2 by     122.0841679805813     
 GROUPROTATION> Rotating group CH2CH31 by     58.57261538570625     
 GROUPROTATION> Rotating group O2CH2CH3 by     114.3957969916174     
Qu       1204 E=      -85.8453520359 steps=  306 RMS= 0.70169E-04 Markov E=    -83.57554642     t=      167.1
 GROUPROTATION> Rotating group COO by    -162.9198249903894     
 GROUPROTATION> Rotating group NH2 by    -87.34112961532128     
 GROUPROTATION> Rotating group AMIDE by    -149.5797043191264     
Qu       1205 E=      -82.8022223478 steps=  222 RMS= 0.53011E-04 Markov E=    -85.84535204     t=      167.2
 GROUPROTATION> Rotating group COO by     104.2038847593684     
 GROUPROTATION> Rotating group NH2 by    -51.73109611107555     
 GROUPROTATION> Rotating group AMIDE by     169.5903305424499     
Qu       1206 E=      -83.7324938713 steps=  213 RMS= 0.94404E-04 Markov E=    -85.84535204     t=      167.3
 GROUPROTATION> Rotating group COO by     108.1874455006700     
 GROUPROTATION> Rotating group AMIDE by    -138.7613500595097     
 GROUPROTATION> Rotating group CH2CH31 by     106.9383979491141     
 GROUPROTATION> Rotating group CH2CH32 by    -140.2950531446166     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.1303107204511     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.6696931739169     
Qu       1207 E=      -79.9786886558 steps=  391 RMS= 0.68994E-04 Markov E=    -85.84535204     t=      167.6
 GROUPROTATION> Rotating group NH2 by     8.614894344112285     
 GROUPROTATION> Rotating group AMIDE by     66.33056823147152     
 GROUPROTATION> Rotating group O2CH2CH3 by     94.68177432332097     
Qu       1208 E=      -84.7282702932 steps=  256 RMS= 0.86571E-04 Markov E=    -85.84535204     t=      167.7
 GROUPROTATION> Rotating group COO by     42.34159613458666     
 GROUPROTATION> Rotating group AMIDE by    -145.5265197885163     
Qu       1209 E=      -83.7329322162 steps=  221 RMS= 0.96021E-04 Markov E=    -85.84535204     t=      167.9
 GROUPROTATION> Rotating group COO by     141.4329160898801     
 GROUPROTATION> Rotating group NH2 by    -37.10885336948286     
 GROUPROTATION> Rotating group O2CH2CH3 by     49.39697937991967     
Qu       1210 E=      -84.7151525303 steps=  270 RMS= 0.82245E-04 Markov E=    -83.73293222     t=      168.0
 GROUPROTATION> Rotating group COO by    -63.04399229417161     
 GROUPROTATION> Rotating group NH2 by    -171.0367624295640     
 GROUPROTATION> Rotating group CH2CH31 by     38.98264352190751     
 GROUPROTATION> Rotating group CH2CH32 by     166.6808224913128     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.57946586585138     
Qu       1211 E=      -84.3522850903 steps=  366 RMS= 0.95034E-04 Markov E=    -84.71515253     t=      168.2
 GROUPROTATION> Rotating group NH2 by    -126.9563900113553     
 GROUPROTATION> Rotating group CH2CH32 by     161.1242413017165     
 GROUPROTATION> Rotating group 2CH2CH3 by    -123.9402599591190     
Qu       1212 E=      -83.7324939627 steps=  262 RMS= 0.87000E-04 Markov E=    -84.35228509     t=      168.4
 GROUPROTATION> Rotating group NH2 by    -176.5989572219533     
 GROUPROTATION> Rotating group AMIDE by    -8.550802933895309     
 GROUPROTATION> Rotating group CH2CH32 by     16.95388155480774     
Qu       1213 E=      -82.8022222997 steps=  217 RMS= 0.65140E-04 Markov E=    -83.73249396     t=      168.5
 GROUPROTATION> Rotating group COO by    -164.3793106015514     
 GROUPROTATION> Rotating group NH2 by     164.1759088563380     
 GROUPROTATION> Rotating group AMIDE by     48.95627380358382     
 GROUPROTATION> Rotating group CH2CH32 by     96.09856699040478     
Qu       1214 E=      -84.4167002099 steps=  232 RMS= 0.41520E-04 Markov E=    -82.80222230     t=      168.6
 GROUPROTATION> Rotating group COO by     145.4100439927047     
 GROUPROTATION> Rotating group AMIDE by    -92.82208245671852     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.87409036307128     
 GROUPROTATION> Rotating group O2CH2CH3 by     28.18329450606775     
Qu       1215 E=      -86.6565428667 steps=  262 RMS= 0.90141E-04 Markov E=    -84.41670021     t=      168.8
 GROUPROTATION> Rotating group COO by    -25.78427076443328     
 GROUPROTATION> Rotating group NH2 by    -139.9934505251247     
 GROUPROTATION> Rotating group CH2CH32 by     45.09274373474936     
Qu       1216 E=      -85.8598516805 steps=  216 RMS= 0.84979E-04 Markov E=    -86.65654287     t=      168.9
 GROUPROTATION> Rotating group COO by     137.9203392787696     
 GROUPROTATION> Rotating group CH2CH31 by    -175.3087998992194     
 GROUPROTATION> Rotating group CH2CH32 by     105.5516692944179     
 GROUPROTATION> Rotating group O2CH2CH3 by     38.14834698120684     
Qu       1217 E=      -86.3609669382 steps=  259 RMS= 0.57309E-04 Markov E=    -86.65654287     t=      169.0
 GROUPROTATION> Rotating group COO by    -65.47413932985805     
 GROUPROTATION> Rotating group NH2 by    -91.75126463285143     
 GROUPROTATION> Rotating group AMIDE by     136.2341066259605     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.345564182786180     
Qu       1218 E=      -83.4725878771 steps=  248 RMS= 0.98886E-04 Markov E=    -86.36096694     t=      169.2
 GROUPROTATION> Rotating group COO by     162.3039483440931     
 GROUPROTATION> Rotating group AMIDE by    -14.32970161532101     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.89871531868566     
Qu       1219 E=      -86.3581991077 steps=  265 RMS= 0.70715E-04 Markov E=    -86.36096694     t=      169.3
 GROUPROTATION> Rotating group COO by     79.29651891095060     
Qu       1220 E=      -86.3581991060 steps=  234 RMS= 0.63945E-04 Markov E=    -86.35819911     t=      169.5
 GROUPROTATION> Rotating group COO by    -31.84050991834704     
 GROUPROTATION> Rotating group CH2CH32 by     9.149607377925779     
Qu       1221 E=      -86.3581991079 steps=  220 RMS= 0.42199E-04 Markov E=    -86.35819911     t=      169.6
 GROUPROTATION> Rotating group NH2 by    -95.71994419300199     
 GROUPROTATION> Rotating group CH2CH32 by    -160.1270535847129     
 GROUPROTATION> Rotating group 2CH2CH3 by     36.96392537524606     
Qu       1222 E=      -86.1234547925 steps=  238 RMS= 0.47299E-04 Markov E=    -86.35819911     t=      169.7
 GROUPROTATION> Rotating group COO by    -63.81199573277709     
 GROUPROTATION> Rotating group AMIDE by    0.1884336970622158     
 GROUPROTATION> Rotating group O2CH2CH3 by    -88.01161568230771     
Qu       1223 E=      -84.1354818317 steps=  287 RMS= 0.88722E-04 Markov E=    -86.12345479     t=      169.9
 GROUPROTATION> Rotating group NH2 by     127.2407968667357     
 GROUPROTATION> Rotating group AMIDE by     135.0813830385635     
 GROUPROTATION> Rotating group CH2CH31 by    -159.4995283666109     
 GROUPROTATION> Rotating group O2CH2CH3 by     160.8530593058716     
Qu       1224 E=      -80.7919147908 steps=  211 RMS= 0.65249E-04 Markov E=    -86.12345479     t=      170.0
 GROUPROTATION> Rotating group COO by     79.64044141546017     
 GROUPROTATION> Rotating group NH2 by    -79.21844334589206     
 GROUPROTATION> Rotating group CH2CH31 by     34.74976383917215     
Qu       1225 E=      -86.5908765499 steps=  225 RMS= 0.93392E-04 Markov E=    -86.12345479     t=      170.1
 GROUPROTATION> Rotating group COO by     39.86520854119392     
 GROUPROTATION> Rotating group CH2CH31 by    -156.6038536225331     
 GROUPROTATION> Rotating group CH2CH32 by    -28.60788578770866     
Qu       1226 E=      -86.2512092526 steps=  224 RMS= 0.83046E-04 Markov E=    -86.59087655     t=      170.3
 GROUPROTATION> Rotating group NH2 by    -163.8555620690690     
 GROUPROTATION> Rotating group CH2CH32 by     83.96917627492260     
Qu       1227 E=      -85.8151769803 steps=  221 RMS= 0.70206E-04 Markov E=    -86.25120925     t=      170.4
 GROUPROTATION> Rotating group COO by     125.3718904167860     
 GROUPROTATION> Rotating group CH2CH31 by     47.54613812846132     
Qu       1228 E=      -85.8151988151 steps=  253 RMS= 0.58198E-04 Markov E=    -85.81517698     t=      170.5
 GROUPROTATION> Rotating group COO by     164.8436361712920     
 GROUPROTATION> Rotating group NH2 by     82.99034411745329     
 GROUPROTATION> Rotating group AMIDE by    -44.06860440827749     
 GROUPROTATION> Rotating group CH2CH31 by    -30.98045334861992     
 GROUPROTATION> Rotating group 2CH2CH3 by     81.91933622953451     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.8869506152286     
Qu       1229 E=      -85.3227375098 steps=  255 RMS= 0.94291E-04 Markov E=    -85.81519882     t=      170.7
 GROUPROTATION> Rotating group NH2 by     8.209160885700904     
Qu       1230 E=      -85.3227373311 steps=  175 RMS= 0.98771E-04 Markov E=    -85.32273751     t=      170.8
 GROUPROTATION> Rotating group COO by    -73.58443511738440     
 GROUPROTATION> Rotating group CH2CH31 by    -156.0963858446096     
 GROUPROTATION> Rotating group CH2CH32 by    -112.0648234213987     
Qu       1231 E=      -83.8152777322 steps=  321 RMS= 0.80315E-04 Markov E=    -85.32273733     t=      170.9
 GROUPROTATION> Rotating group COO by     142.5131134784085     
 GROUPROTATION> Rotating group NH2 by    -131.3271322684193     
 GROUPROTATION> Rotating group AMIDE by     83.81041270801597     
Qu       1232 E=      -85.9673916232 steps=  262 RMS= 0.99661E-04 Markov E=    -85.32273733     t=      171.1
 GROUPROTATION> Rotating group COO by     4.054027418136181     
 GROUPROTATION> Rotating group NH2 by    -20.03659616054925     
 GROUPROTATION> Rotating group CH2CH31 by    -159.4401436334749     
 GROUPROTATION> Rotating group CH2CH32 by     47.78193611361230     
Qu       1233 E=      -83.5590038167 steps=  272 RMS= 0.71331E-04 Markov E=    -85.96739162     t=      171.3
 GROUPROTATION> Rotating group COO by     118.3153335811694     
 GROUPROTATION> Rotating group NH2 by     53.63384036224767     
 GROUPROTATION> Rotating group CH2CH31 by    -133.6635918539324     
 GROUPROTATION> Rotating group CH2CH32 by    -52.39441726691446     
 GROUPROTATION> Rotating group 2CH2CH3 by     17.26403433013153     
Qu       1234 E=      -84.0035874372 steps=  280 RMS= 0.77011E-04 Markov E=    -85.96739162     t=      171.4
 GROUPROTATION> Rotating group NH2 by    -158.3620974990296     
 GROUPROTATION> Rotating group CH2CH32 by     79.58888895387940     
Qu       1235 E=      -85.8747892712 steps=  301 RMS= 0.48935E-04 Markov E=    -85.96739162     t=      171.6
 GROUPROTATION> Rotating group NH2 by     49.47843355950106     
 GROUPROTATION> Rotating group CH2CH31 by    -84.16493552359020     
Qu       1236 E=      -84.7561393844 steps=  246 RMS= 0.26988E-04 Markov E=    -85.87478927     t=      171.7
 GROUPROTATION> Rotating group COO by    -69.09567829908016     
 GROUPROTATION> Rotating group AMIDE by     52.47947495600236     
 GROUPROTATION> Rotating group CH2CH32 by    -141.6676131526376     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.1139992589160     
 GROUPROTATION> Rotating group O2CH2CH3 by     31.72186723685567     
Qu       1237 E=      -78.3640456366 steps=  328 RMS= 0.44597E-04 Markov E=    -84.75613938     t=      171.9
 GROUPROTATION> Rotating group COO by     135.8951572729020     
 GROUPROTATION> Rotating group AMIDE by     149.9940499957010     
 GROUPROTATION> Rotating group CH2CH31 by    -178.3912429197607     
 GROUPROTATION> Rotating group O2CH2CH3 by     45.67155407777494     
Qu       1238 E=      -79.7210842397 steps=  221 RMS= 0.61698E-04 Markov E=    -84.75613938     t=      172.1
 GROUPROTATION> Rotating group COO by    -22.92252503035892     
 GROUPROTATION> Rotating group AMIDE by    -65.40108520685253     
 GROUPROTATION> Rotating group CH2CH31 by     75.45589954064209     
 GROUPROTATION> Rotating group CH2CH32 by    -107.5309702308277     
Qu       1239 E=      -85.6181339133 steps=  218 RMS= 0.56715E-04 Markov E=    -84.75613938     t=      172.2
 GROUPROTATION> Rotating group NH2 by     107.0205543282443     
 GROUPROTATION> Rotating group CH2CH31 by    -31.14629930635271     
Qu       1240 E=      -86.6791334184 steps=  213 RMS= 0.96581E-04 Markov E=    -85.61813391     t=      172.3
 GROUPROTATION> Rotating group COO by     145.3409585312643     
 GROUPROTATION> Rotating group NH2 by    -27.07764584834561     
 GROUPROTATION> Rotating group AMIDE by    -123.2565777255453     
 GROUPROTATION> Rotating group CH2CH32 by    -59.23860959774304     
Qu       1241 E=      -84.4110291867 steps=  264 RMS= 0.44890E-04 Markov E=    -86.67913342     t=      172.4
 GROUPROTATION> Rotating group AMIDE by    -111.0562102328290     
Qu       1242 E=      -84.5353788012 steps=  237 RMS= 0.19635E-04 Markov E=    -86.67913342     t=      172.6
 GROUPROTATION> Rotating group COO by    -67.76566308596651     
 GROUPROTATION> Rotating group NH2 by    -122.8559303074887     
 GROUPROTATION> Rotating group AMIDE by    -11.83372265784155     
Qu       1243 E=      -85.6181337550 steps=  216 RMS= 0.89944E-04 Markov E=    -86.67913342     t=      172.7
 GROUPROTATION> Rotating group CH2CH31 by     122.9267004473021     
Qu       1244 E=      -85.3727010789 steps=  233 RMS= 0.17994E-04 Markov E=    -86.67913342     t=      172.8
 GROUPROTATION> Rotating group COO by     119.6249777872697     
Qu       1245 E=      -86.6758739131 steps=  215 RMS= 0.88409E-04 Markov E=    -86.67913342     t=      172.9
 GROUPROTATION> Rotating group COO by    -15.18640161423487     
 GROUPROTATION> Rotating group NH2 by    -139.2091716825246     
 GROUPROTATION> Rotating group AMIDE by     71.08955442847373     
 GROUPROTATION> Rotating group 2CH2CH3 by    -52.51119019559980     
 GROUPROTATION> Rotating group O2CH2CH3 by    -54.42618015780040     
Qu       1246 E=      -84.9881314590 steps=  220 RMS= 0.88243E-04 Markov E=    -86.67587391     t=      173.1
 GROUPROTATION> Rotating group COO by    -39.09768314005846     
 GROUPROTATION> Rotating group CH2CH31 by     114.2439235548533     
 GROUPROTATION> Rotating group CH2CH32 by    -150.5279459958382     
 GROUPROTATION> Rotating group 2CH2CH3 by    -25.04202629324960     
Qu       1247 E=      -85.3250937639 steps=  224 RMS= 0.73339E-04 Markov E=    -86.67587391     t=      173.2
 GROUPROTATION> Rotating group COO by     70.33549549771001     
 GROUPROTATION> Rotating group NH2 by    -5.412764204332419     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.88218980426247     
Qu       1248 E=      -86.6758741657 steps=  222 RMS= 0.71135E-04 Markov E=    -86.67587391     t=      173.3
Qu       1249 E=      -86.6758741657 steps=    0 RMS= 0.71135E-04 Markov E=    -86.67587417     t=      173.3
 GROUPROTATION> Rotating group AMIDE by     11.78229276824817     
 GROUPROTATION> Rotating group CH2CH31 by     88.32551109236908     
Qu       1250 E=      -85.3698848037 steps=  225 RMS= 0.26911E-04 Markov E=    -86.67587417     t=      173.4
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group CH2CH32 by     139.2821734362072     
Qu       1251 E=      -83.0079804967 steps=  224 RMS= 0.45578E-04 Markov E=    -85.36988480     t=      173.6
 GROUPROTATION> Rotating group COO by    -39.23445623581260     
 GROUPROTATION> Rotating group NH2 by     143.2964231744076     
Qu       1252 E=      -84.9284370090 steps=  206 RMS= 0.82124E-04 Markov E=    -85.36988480     t=      173.7
 GROUPROTATION> Rotating group COO by    -73.19825718946885     
 GROUPROTATION> Rotating group NH2 by     59.97856911582404     
 GROUPROTATION> Rotating group CH2CH31 by     123.0267933374627     
Qu       1253 E=      -83.7020044995 steps=  236 RMS= 0.40256E-04 Markov E=    -84.92843701     t=      173.8
 GROUPROTATION> Rotating group CH2CH31 by    -142.1348643070858     
 GROUPROTATION> Rotating group CH2CH32 by    -15.94976764504566     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.08575733497631     
Qu       1254 E=      -85.2894882208 steps=  259 RMS= 0.59042E-04 Markov E=    -84.92843701     t=      173.9
 GROUPROTATION> Rotating group NH2 by     26.27625829425634     
 GROUPROTATION> Rotating group CH2CH31 by    -178.6692854734470     
 GROUPROTATION> Rotating group O2CH2CH3 by    -41.18905007367886     
Qu       1255 E=      -84.9284372128 steps=  238 RMS= 0.51423E-04 Markov E=    -85.28948822     t=      174.1
 GROUPROTATION> Rotating group COO by    -22.31915784127169     
 GROUPROTATION> Rotating group NH2 by    -173.4720356711945     
Qu       1256 E=      -85.3698847698 steps=  217 RMS= 0.29221E-04 Markov E=    -84.92843721     t=      174.2
 GROUPROTATION> Rotating group NH2 by     105.7501585279307     
Qu       1257 E=      -84.9284370442 steps=  199 RMS= 0.62390E-04 Markov E=    -85.36988477     t=      174.3
 GROUPROTATION> Rotating group COO by    -107.6083375536805     
 GROUPROTATION> Rotating group NH2 by     44.01558408500662     
 GROUPROTATION> Rotating group AMIDE by    -141.8029410214364     
 GROUPROTATION> Rotating group CH2CH31 by     121.1842316880558     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.32317630123053     
Qu       1258 E=      -81.2351234093 steps=  251 RMS= 0.51965E-04 Markov E=    -84.92843704     t=      174.4
 GROUPROTATION> Rotating group COO by    -65.73803936467318     
 GROUPROTATION> Rotating group CH2CH31 by    -64.16555508235790     
Qu       1259 E=      -85.9526849105 steps=  252 RMS= 0.25804E-04 Markov E=    -84.92843704     t=      174.6
 GROUPROTATION> Rotating group COO by    -86.59340106744452     
 GROUPROTATION> Rotating group NH2 by    -179.1854257229432     
 GROUPROTATION> Rotating group CH2CH31 by     38.82474691657482     
Qu       1260 E=      -85.6156819894 steps=  242 RMS= 0.84607E-04 Markov E=    -85.95268491     t=      174.7
 GROUPROTATION> Rotating group 2CH2CH3 by    -47.29878126585707     
 GROUPROTATION> Rotating group O2CH2CH3 by     62.25393973499627     
Qu       1261 E=      -84.8813041417 steps=  253 RMS= 0.97130E-04 Markov E=    -85.61568199     t=      174.9
 GROUPROTATION> Rotating group NH2 by     27.58346600829028     
 GROUPROTATION> Rotating group AMIDE by    -28.58085486261720     
 GROUPROTATION> Rotating group CH2CH32 by    -133.8398897808999     
Qu       1262 E=      -85.2222696165 steps=  211 RMS= 0.84226E-04 Markov E=    -85.61568199     t=      175.0
 GROUPROTATION> Rotating group COO by    -169.4595512807996     
 GROUPROTATION> Rotating group AMIDE by     130.8060783992468     
Qu       1263 E=      -83.4909901541 steps=  260 RMS= 0.33847E-04 Markov E=    -85.22226962     t=      175.1
 GROUPROTATION> Rotating group COO by    -94.33542504978699     
 GROUPROTATION> Rotating group AMIDE by    -139.7807495702845     
 GROUPROTATION> Rotating group 2CH2CH3 by     98.95739488832484     
Qu       1264 E=      -79.6756607776 steps=  261 RMS= 0.67148E-04 Markov E=    -85.22226962     t=      175.3
 GROUPROTATION> Rotating group NH2 by    -35.94502154722104     
 GROUPROTATION> Rotating group CH2CH31 by    -49.31112431228945     
Qu       1265 E=      -85.2222696575 steps=  218 RMS= 0.80600E-04 Markov E=    -85.22226962     t=      175.4
 GROUPROTATION> Rotating group CH2CH32 by    -85.41477855480385     
 GROUPROTATION> Rotating group 2CH2CH3 by     27.26914815255873     
Qu       1266 E=      -85.8740244693 steps=  238 RMS= 0.52456E-04 Markov E=    -85.22226966     t=      175.5
 GROUPROTATION> Rotating group COO by     69.16927080714932     
 GROUPROTATION> Rotating group NH2 by     51.88282917093128     
 GROUPROTATION> Rotating group CH2CH32 by    -14.44772894122378     
Qu       1267 E=      -85.8740244339 steps=  225 RMS= 0.53457E-04 Markov E=    -85.87402447     t=      175.7
 GROUPROTATION> Rotating group COO by    -1.611050529708460     
 GROUPROTATION> Rotating group NH2 by    -130.2015019284810     
 GROUPROTATION> Rotating group AMIDE by    -176.4005230742095     
 GROUPROTATION> Rotating group CH2CH31 by     160.7981503546133     
Qu       1268 E=      -80.8225929842 steps=  234 RMS= 0.24027E-04 Markov E=    -85.87402443     t=      175.8
 GROUPROTATION> Rotating group COO by    -41.25357559977871     
 GROUPROTATION> Rotating group NH2 by    -99.19647590437646     
 GROUPROTATION> Rotating group CH2CH32 by    -167.9065130563773     
 GROUPROTATION> Rotating group O2CH2CH3 by     70.01017330079229     
Qu       1269 E=      -85.9526848882 steps=  324 RMS= 0.90637E-04 Markov E=    -85.87402443     t=      176.0
 GROUPROTATION> Rotating group COO by    -75.87258163283104     
 GROUPROTATION> Rotating group NH2 by     25.89717256809633     
 GROUPROTATION> Rotating group 2CH2CH3 by     116.0937281012278     
Qu       1270 E=      -83.2543292813 steps=  236 RMS= 0.79741E-04 Markov E=    -85.95268489     t=      176.1
 GROUPROTATION> Rotating group CH2CH31 by     92.16712649957383     
 GROUPROTATION> Rotating group CH2CH32 by    -111.6884402695692     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.28938945137907     
Qu       1271 E=      -86.5631115536 steps=  263 RMS= 0.86953E-04 Markov E=    -85.95268489     t=      176.3
 GROUPROTATION> Rotating group COO by    -75.42836490722650     
 GROUPROTATION> Rotating group NH2 by     72.37982722430121     
 GROUPROTATION> Rotating group CH2CH31 by    -8.449228765861170     
Qu       1272 E=      -86.0713453616 steps=  230 RMS= 0.23411E-04 Markov E=    -86.56311155     t=      176.4
 GROUPROTATION> Rotating group COO by    -139.9672540105702     
 GROUPROTATION> Rotating group AMIDE by     25.52852954464343     
 GROUPROTATION> Rotating group CH2CH32 by     93.26832614446559     
Qu       1273 E=      -85.3139210392 steps=  213 RMS= 0.66431E-04 Markov E=    -86.07134536     t=      176.5
 GROUPROTATION> Rotating group COO by    -91.29822673311055     
 GROUPROTATION> Rotating group NH2 by     77.64723543678819     
 GROUPROTATION> Rotating group AMIDE by     20.13665849895450     
Qu       1274 E=      -87.1591025197 steps=  259 RMS= 0.91103E-04 Markov E=    -86.07134536     t=      176.7
 GROUPROTATION> Rotating group NH2 by    -5.859408196403333     
 GROUPROTATION> Rotating group 2CH2CH3 by    -44.17353451129468     
 GROUPROTATION> Rotating group O2CH2CH3 by    -27.43772016105162     
Qu       1275 E=      -87.1591026491 steps=  262 RMS= 0.65407E-04 Markov E=    -87.15910252     t=      176.8
 GROUPROTATION> Rotating group COO by   -0.9923752574691224     
 GROUPROTATION> Rotating group NH2 by    -89.01120994056221     
 GROUPROTATION> Rotating group AMIDE by    -173.6123991598879     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.011870123414422     
Qu       1276 E=      -84.2553796170 steps=  209 RMS= 0.90413E-04 Markov E=    -87.15910265     t=      176.9
 GROUPROTATION> Rotating group NH2 by    -30.66196304761188     
 GROUPROTATION> Rotating group AMIDE by     12.42954215130466     
 GROUPROTATION> Rotating group CH2CH32 by     117.5137157538738     
Qu       1277 E=      -86.3353891070 steps=  217 RMS= 0.89801E-04 Markov E=    -87.15910265     t=      177.0
 GROUPROTATION> Rotating group COO by    -127.3036686557835     
 GROUPROTATION> Rotating group AMIDE by    -144.6572977196961     
 GROUPROTATION> Rotating group CH2CH32 by    -6.236271838258389     
Qu       1278 E=      -85.2179953897 steps=  209 RMS= 0.67253E-04 Markov E=    -87.15910265     t=      177.1
 GROUPROTATION> Rotating group NH2 by    -119.1383149605859     
 GROUPROTATION> Rotating group 2CH2CH3 by    -65.47281453845859     
Qu       1279 E=      -84.2562875587 steps=  278 RMS= 0.38524E-04 Markov E=    -85.21799539     t=      177.3
 GROUPROTATION> Rotating group NH2 by     28.54491983423696     
Qu       1280 E=      -84.2562874423 steps=  193 RMS= 0.78397E-04 Markov E=    -84.25628756     t=      177.4
 GROUPROTATION> Rotating group COO by     97.70042379720729     
 GROUPROTATION> Rotating group CH2CH31 by    -145.2843384328954     
Qu       1281 E=      -83.5091130699 steps=  234 RMS= 0.44093E-04 Markov E=    -84.25628744     t=      177.5
 GROUPROTATION> Rotating group NH2 by    -150.6098429954101     
Qu       1282 E=      -84.2656884477 steps=  201 RMS= 0.84982E-04 Markov E=    -83.50911307     t=      177.7
 GROUPROTATION> Rotating group NH2 by    -78.59914080165503     
 GROUPROTATION> Rotating group CH2CH31 by     107.9089741526204     
 GROUPROTATION> Rotating group CH2CH32 by    -124.6603648244565     
Qu       1283 E=      -81.3397957903 steps=  268 RMS= 0.65607E-04 Markov E=    -84.26568845     t=      177.8
 GROUPROTATION> Rotating group NH2 by     114.0895907649781     
 GROUPROTATION> Rotating group CH2CH31 by    -36.29370412007300     
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.89020984005369     
Qu       1284 E=      -83.5091130818 steps=  321 RMS= 0.95013E-04 Markov E=    -84.26568845     t=      178.0
 GROUPROTATION> Rotating group COO by     104.4835353377315     
 GROUPROTATION> Rotating group 2CH2CH3 by     119.7812309633633     
Qu       1285 E=      -83.4690104724 steps=  260 RMS= 0.36784E-04 Markov E=    -83.50911308     t=      178.1
 GROUPROTATION> Rotating group COO by    -81.06604332023970     
 GROUPROTATION> Rotating group NH2 by     12.10858834252400     
 GROUPROTATION> Rotating group CH2CH31 by     13.00254107663323     
 GROUPROTATION> Rotating group CH2CH32 by    -111.7302173281792     
 GROUPROTATION> Rotating group O2CH2CH3 by     79.76169396024733     
Qu       1286 E=      -83.7687879425 steps=  299 RMS= 0.50456E-04 Markov E=    -83.46901047     t=      178.3
 GROUPROTATION> Rotating group COO by     34.08784687248970     
 GROUPROTATION> Rotating group NH2 by    -42.50663728601960     
 GROUPROTATION> Rotating group AMIDE by    -32.94213705590996     
 GROUPROTATION> Rotating group CH2CH31 by    -63.15071274076021     
 GROUPROTATION> Rotating group CH2CH32 by     43.45015484830194     
Qu       1287 E=      -82.5002785426 steps=  239 RMS= 0.89604E-04 Markov E=    -83.76878794     t=      178.4
 GROUPROTATION> Rotating group COO by    -169.3970756780626     
 GROUPROTATION> Rotating group NH2 by     34.04018545016500     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.4549060942410     
Qu       1288 E=      -81.5303236498 steps=  254 RMS= 0.96932E-04 Markov E=    -83.76878794     t=      178.6
 GROUPROTATION> Rotating group NH2 by    -45.06779790013990     
 GROUPROTATION> Rotating group AMIDE by     7.225124040409234     
 GROUPROTATION> Rotating group CH2CH31 by     16.35165430183488     
 GROUPROTATION> Rotating group CH2CH32 by    -106.6276860242545     
 GROUPROTATION> Rotating group 2CH2CH3 by    -105.3582289882933     
Qu       1289 E=      -81.4729626992 steps=  287 RMS= 0.54688E-04 Markov E=    -83.76878794     t=      178.8
 GROUPROTATION> Rotating group COO by    -130.5142814866092     
 GROUPROTATION> Rotating group AMIDE by     41.99779903314092     
 GROUPROTATION> Rotating group CH2CH31 by    -98.09792972377977     
 GROUPROTATION> Rotating group CH2CH32 by     47.90421011247174     
Qu       1290 E=      -82.5011882313 steps=  240 RMS= 0.66499E-04 Markov E=    -83.76878794     t=      178.9
 GROUPROTATION> Rotating group COO by     70.50058118744415     
 GROUPROTATION> Rotating group NH2 by    -85.08785512500620     
 GROUPROTATION> Rotating group AMIDE by     153.7683693090463     
 GROUPROTATION> Rotating group CH2CH31 by    -147.6304715118801     
 GROUPROTATION> Rotating group CH2CH32 by     78.62743505723287     
 GROUPROTATION> Rotating group 2CH2CH3 by     97.73949425223849     
Qu       1291 E=      -81.3049344819 steps=  323 RMS= 0.59221E-04 Markov E=    -82.50118823     t=      179.1
 GROUPROTATION> Rotating group NH2 by    -50.02132899135276     
 GROUPROTATION> Rotating group CH2CH32 by     177.8887498815250     
 GROUPROTATION> Rotating group 2CH2CH3 by    -22.62817560736779     
Qu       1292 E=      -75.3666954083 steps=  256 RMS= 0.89313E-04 Markov E=    -81.30493448     t=      179.2
 GROUPROTATION> Rotating group NH2 by     91.31600821597877     
 GROUPROTATION> Rotating group AMIDE by     175.8970739138726     
 GROUPROTATION> Rotating group CH2CH32 by     159.9135302917850     
 GROUPROTATION> Rotating group O2CH2CH3 by     37.28543267067703     
Qu       1293 E=      -72.2237140875 steps=  244 RMS= 0.94424E-04 Markov E=    -81.30493448     t=      179.4
 GROUPROTATION> Rotating group COO by     144.5616977854660     
 GROUPROTATION> Rotating group NH2 by    -137.5503617776684     
 GROUPROTATION> Rotating group AMIDE by     82.77415556176821     
Qu       1294 E=      -82.0508396211 steps=  243 RMS= 0.62233E-04 Markov E=    -81.30493448     t=      179.5
 GROUPROTATION> Rotating group NH2 by    -155.4722406892330     
 GROUPROTATION> Rotating group AMIDE by     51.20427007273709     
 GROUPROTATION> Rotating group CH2CH31 by    -37.09593033590616     
 GROUPROTATION> Rotating group 2CH2CH3 by     130.9040198664865     
Qu       1295 E=      -86.1780412558 steps=  227 RMS= 0.22994E-04 Markov E=    -82.05083962     t=      179.6
 GROUPROTATION> Rotating group COO by    -62.32358101488474     
 GROUPROTATION> Rotating group NH2 by    -14.00144840961667     
 GROUPROTATION> Rotating group AMIDE by    -100.5140852149316     
 GROUPROTATION> Rotating group CH2CH31 by     70.47073314368939     
 GROUPROTATION> Rotating group CH2CH32 by     152.3071527810975     
 GROUPROTATION> Rotating group O2CH2CH3 by     62.10862560364474     
Qu       1296 E=      -83.1921550570 steps=  397 RMS= 0.45126E-04 Markov E=    -86.17804126     t=      179.9
 GROUPROTATION> Rotating group NH2 by    -41.29842709516340     
 GROUPROTATION> Rotating group O2CH2CH3 by     98.24589459100086     
Qu       1297 E=      -84.4326189461 steps=  252 RMS= 0.62010E-04 Markov E=    -86.17804126     t=      180.0
 GROUPROTATION> Rotating group COO by     18.47738200568243     
 GROUPROTATION> Rotating group AMIDE by     33.34736283611243     
 GROUPROTATION> Rotating group CH2CH32 by    -48.04705102179189     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.32299120200158     
 GROUPROTATION> Rotating group O2CH2CH3 by     6.871904245492813     
Qu       1298 E=      -86.1780412546 steps=  282 RMS= 0.76370E-04 Markov E=    -86.17804126     t=      180.2
 GROUPROTATION> Rotating group COO by     64.59218244747139     
 GROUPROTATION> Rotating group AMIDE by     142.1941259553246     
Qu       1299 E=      -84.3648602710 steps=  220 RMS= 0.99003E-04 Markov E=    -86.17804125     t=      180.3
 GROUPROTATION> Rotating group COO by    -27.31513277391759     
 GROUPROTATION> Rotating group NH2 by    -178.7967988390237     
Qu       1300 E=      -86.6660253984 steps=  214 RMS= 0.99638E-04 Markov E=    -86.17804125     t=      180.4
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    -79.09493307976564     
 GROUPROTATION> Rotating group AMIDE by    -164.8675691059337     
 GROUPROTATION> Rotating group CH2CH31 by     102.1101387937825     
Qu       1301 E=      -84.5699714546 steps=  230 RMS= 0.25086E-04 Markov E=    -86.66602540     t=      180.6
 GROUPROTATION> Rotating group NH2 by    -30.37263814809142     
 GROUPROTATION> Rotating group AMIDE by     59.22818152238457     
 GROUPROTATION> Rotating group CH2CH31 by     12.69455139550240     
Qu       1302 E=      -84.5699714545 steps=  238 RMS= 0.37716E-04 Markov E=    -84.56997145     t=      180.7
 GROUPROTATION> Rotating group NH2 by     157.2019554754924     
 GROUPROTATION> Rotating group O2CH2CH3 by     62.24915578731438     
Qu       1303 E=      -83.3007844325 steps=  250 RMS= 0.49103E-04 Markov E=    -84.56997145     t=      180.8
 GROUPROTATION> Rotating group COO by    -16.23026196358779     
 GROUPROTATION> Rotating group NH2 by     50.23229945304323     
 GROUPROTATION> Rotating group CH2CH31 by     146.0894714483147     
 GROUPROTATION> Rotating group CH2CH32 by    -138.9395352360354     
 GROUPROTATION> Rotating group O2CH2CH3 by    -9.134430425599950     
Qu       1304 E=      -83.6471362015 steps=  225 RMS= 0.53005E-04 Markov E=    -84.56997145     t=      181.0
 GROUPROTATION> Rotating group COO by    -153.5407764946080     
 GROUPROTATION> Rotating group CH2CH32 by     30.21517283622568     
 GROUPROTATION> Rotating group O2CH2CH3 by    -151.3167723132945     
Qu       1305 E=      -81.7296689448 steps=  238 RMS= 0.35000E-04 Markov E=    -84.56997145     t=      181.1
 GROUPROTATION> Rotating group COO by     23.72100621506223     
 GROUPROTATION> Rotating group CH2CH32 by     131.6276098922968     
 GROUPROTATION> Rotating group 2CH2CH3 by    -112.9329191941717     
 GROUPROTATION> Rotating group O2CH2CH3 by     30.23798698689038     
Qu       1306 E=      -79.3424232839 steps=  237 RMS= 0.44572E-04 Markov E=    -84.56997145     t=      181.2
 GROUPROTATION> Rotating group NH2 by    -19.34245169231621     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.3743644432311     
Qu       1307 E=      -81.6295568442 steps=  237 RMS= 0.75805E-04 Markov E=    -84.56997145     t=      181.4
 GROUPROTATION> Rotating group COO by    -71.83938523767968     
 GROUPROTATION> Rotating group NH2 by    -14.47042093920063     
 GROUPROTATION> Rotating group AMIDE by   -3.3385032576378482E-002
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.90448321283498     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.0474728008979     
Qu       1308 E=      -81.6295568448 steps=  236 RMS= 0.52245E-04 Markov E=    -84.56997145     t=      181.5
 GROUPROTATION> Rotating group NH2 by     32.55535879160634     
 GROUPROTATION> Rotating group AMIDE by    -2.437665451859874     
Qu       1309 E=      -84.5699709879 steps=  195 RMS= 0.78553E-04 Markov E=    -84.56997145     t=      181.6
 GROUPROTATION> Rotating group COO by    -97.97424693363334     
 GROUPROTATION> Rotating group NH2 by    -175.6030922142466     
 GROUPROTATION> Rotating group CH2CH32 by     130.8924958547875     
Qu       1310 E=      -81.4864844673 steps=  230 RMS= 0.44115E-04 Markov E=    -84.56997099     t=      181.7
 GROUPROTATION> Rotating group COO by     129.5971813802043     
 GROUPROTATION> Rotating group NH2 by    -58.23021899218642     
 GROUPROTATION> Rotating group AMIDE by     75.22170844258098     
 GROUPROTATION> Rotating group CH2CH32 by     68.79091035966803     
Qu       1311 E=      -82.1066624510 steps=  257 RMS= 0.13144E-04 Markov E=    -84.56997099     t=      181.9
 GROUPROTATION> Rotating group COO by    -168.9266455584678     
 GROUPROTATION> Rotating group CH2CH31 by     120.9280597122857     
 GROUPROTATION> Rotating group CH2CH32 by     147.9934339737078     
 GROUPROTATION> Rotating group O2CH2CH3 by    -19.47469580479970     
Qu       1312 E=      -83.5983795315 steps=  227 RMS= 0.75970E-04 Markov E=    -84.56997099     t=      182.0
 GROUPROTATION> Rotating group COO by     20.37259136814402     
 GROUPROTATION> Rotating group NH2 by    -161.9340350262569     
 GROUPROTATION> Rotating group CH2CH31 by    -4.426189117379895     
 GROUPROTATION> Rotating group 2CH2CH3 by     75.25908453093061     
Qu       1313 E=      -82.5363155244 steps=  302 RMS= 0.40824E-04 Markov E=    -84.56997099     t=      182.2
 GROUPROTATION> Rotating group COO by     59.12041730654742     
 GROUPROTATION> Rotating group NH2 by     147.9435071756413     
 GROUPROTATION> Rotating group CH2CH31 by     62.27556221420061     
 GROUPROTATION> Rotating group CH2CH32 by    -156.0144859219752     
 GROUPROTATION> Rotating group O2CH2CH3 by    -130.7484914571882     
Qu       1314 E=      -81.8146125998 steps=  258 RMS= 0.86657E-04 Markov E=    -84.56997099     t=      182.3
 GROUPROTATION> Rotating group COO by    -134.6664769208495     
 GROUPROTATION> Rotating group AMIDE by     45.76575680641758     
 GROUPROTATION> Rotating group CH2CH32 by    -112.9662211837172     
Qu       1315 E=      -83.9040462221 steps=  236 RMS= 0.72853E-04 Markov E=    -84.56997099     t=      182.4
 GROUPROTATION> Rotating group COO by    -82.43698455120537     
 GROUPROTATION> Rotating group NH2 by    -82.27757889035693     
 GROUPROTATION> Rotating group CH2CH31 by     101.9470501566826     
Qu       1316 E=      -82.7083926165 steps=  239 RMS= 0.61625E-04 Markov E=    -83.90404622     t=      182.6
 GROUPROTATION> Rotating group COO by    -148.6684022378964     
 GROUPROTATION> Rotating group NH2 by    -16.07246385219495     
 GROUPROTATION> Rotating group CH2CH31 by     38.92922120092777     
 GROUPROTATION> Rotating group CH2CH32 by     93.05523787266576     
Qu       1317 E=      -84.5699714537 steps=  230 RMS= 0.87712E-04 Markov E=    -83.90404622     t=      182.7
 GROUPROTATION> Rotating group COO by     12.19930668544342     
 GROUPROTATION> Rotating group AMIDE by     123.4554975668815     
 GROUPROTATION> Rotating group CH2CH32 by    -20.55594366307903     
 GROUPROTATION> Rotating group 2CH2CH3 by    -91.46947037008115     
 GROUPROTATION> Rotating group O2CH2CH3 by    -172.6317643309580     
Qu       1318 E=      -79.4925137381 steps=  231 RMS= 0.93905E-04 Markov E=    -84.56997145     t=      182.8
 GROUPROTATION> Rotating group COO by    -61.89705864025040     
 GROUPROTATION> Rotating group 2CH2CH3 by    -25.05544744202027     
 GROUPROTATION> Rotating group O2CH2CH3 by     30.98780813821575     
Qu       1319 E=      -84.5699714542 steps=  224 RMS= 0.67471E-04 Markov E=    -84.56997145     t=      182.9
 GROUPROTATION> Rotating group COO by    -79.09830024990562     
 GROUPROTATION> Rotating group 2CH2CH3 by     114.8205093469874     
Qu       1320 E=      -83.4601592693 steps=  272 RMS= 0.81929E-04 Markov E=    -84.56997145     t=      183.1
 GROUPROTATION> Rotating group COO by    -45.47601154278041     
 GROUPROTATION> Rotating group NH2 by    -105.7047484912564     
 GROUPROTATION> Rotating group AMIDE by    -118.2045290206492     
Qu       1321 E=      -84.6995041929 steps=  253 RMS= 0.90621E-04 Markov E=    -83.46015927     t=      183.2
 GROUPROTATION> Rotating group COO by     89.50895571356186     
 GROUPROTATION> Rotating group AMIDE by     24.35681904213788     
 GROUPROTATION> Rotating group CH2CH31 by    -74.01943423431636     
 GROUPROTATION> Rotating group 2CH2CH3 by     86.11670852020129     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.92338541674090     
Qu       1322 E=      -83.0557472539 steps=  257 RMS= 0.25762E-04 Markov E=    -84.69950419     t=      183.4
 GROUPROTATION> Rotating group COO by    -144.5407323331739     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.9890361726983     
Qu       1323 E=      -82.7761778662 steps=  276 RMS= 0.42316E-04 Markov E=    -84.69950419     t=      183.5
 GROUPROTATION> Rotating group COO by    -71.49487200511238     
 GROUPROTATION> Rotating group NH2 by     158.2102881456685     
 GROUPROTATION> Rotating group CH2CH31 by    -47.10148237200654     
 GROUPROTATION> Rotating group CH2CH32 by     64.36739357493042     
Qu       1324 E=      -84.2311039785 steps=  240 RMS= 0.90090E-04 Markov E=    -84.69950419     t=      183.7
 GROUPROTATION> Rotating group COO by    -179.7084127690725     
 GROUPROTATION> Rotating group NH2 by    -140.1127892799332     
 GROUPROTATION> Rotating group CH2CH31 by     163.0538633024407     
Qu       1325 E=      -85.0925626658 steps=  251 RMS= 0.81516E-04 Markov E=    -84.69950419     t=      183.8
 GROUPROTATION> Rotating group COO by    -149.5219506412519     
 GROUPROTATION> Rotating group CH2CH31 by    -29.74362156231331     
Qu       1326 E=      -85.0906367223 steps=  214 RMS= 0.89388E-04 Markov E=    -85.09256267     t=      183.9
 GROUPROTATION> Rotating group 2CH2CH3 by     139.1798643547216     
Qu       1327 E=      -82.9407296613 steps=  232 RMS= 0.94227E-04 Markov E=    -85.09063672     t=      184.1
 GROUPROTATION> Rotating group COO by    -33.87663558122608     
 GROUPROTATION> Rotating group AMIDE by     99.49361949322928     
 GROUPROTATION> Rotating group CH2CH32 by     143.5583233712962     
 GROUPROTATION> Rotating group O2CH2CH3 by     27.20320458229546     
Qu       1328 E=      -83.1312944960 steps=  276 RMS= 0.37405E-04 Markov E=    -82.94072966     t=      184.2
 GROUPROTATION> Rotating group COO by    -59.24828429942966     
 GROUPROTATION> Rotating group NH2 by    -6.886874742650722     
 GROUPROTATION> Rotating group 2CH2CH3 by     178.9290739823977     
 GROUPROTATION> Rotating group O2CH2CH3 by    -52.08390158598199     
Qu       1329 E=      -85.3037651690 steps=  226 RMS= 0.82634E-04 Markov E=    -83.13129450     t=      184.3
 GROUPROTATION> Rotating group NH2 by    -67.97622040323031     
Qu       1330 E=      -85.7118784587 steps=  207 RMS= 0.82348E-04 Markov E=    -85.30376517     t=      184.5
 GROUPROTATION> Rotating group COO by     135.6012661980826     
 GROUPROTATION> Rotating group NH2 by    -127.0777011600014     
 GROUPROTATION> Rotating group 2CH2CH3 by     26.99863489728988     
 GROUPROTATION> Rotating group O2CH2CH3 by    -54.97726868137104     
Qu       1331 E=      -84.8949902511 steps=  287 RMS= 0.62011E-04 Markov E=    -85.71187846     t=      184.6
 GROUPROTATION> Rotating group COO by     42.12814891124658     
 GROUPROTATION> Rotating group AMIDE by     67.21082460530741     
 GROUPROTATION> Rotating group CH2CH32 by    -145.0602433583276     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.6228821874291     
Qu       1332 E=      -78.2732192998 steps=  293 RMS= 0.86491E-04 Markov E=    -84.89499025     t=      184.8
 GROUPROTATION> Rotating group COO by    -113.2224398965449     
 GROUPROTATION> Rotating group NH2 by    -101.6209618718427     
Qu       1333 E=      -85.3037651449 steps=  213 RMS= 0.35153E-04 Markov E=    -84.89499025     t=      184.9
Qu       1334 E=      -85.3037651449 steps=    0 RMS= 0.35153E-04 Markov E=    -85.30376514     t=      184.9
 GROUPROTATION> Rotating group NH2 by     7.784417337024134     
 GROUPROTATION> Rotating group CH2CH31 by    -157.2611723829914     
Qu       1335 E=      -83.6035016012 steps=  242 RMS= 0.70146E-04 Markov E=    -85.30376514     t=      185.0
 GROUPROTATION> Rotating group NH2 by     35.80315392103666     
Qu       1336 E=      -85.3037650733 steps=  205 RMS= 0.49771E-04 Markov E=    -85.30376514     t=      185.2
 GROUPROTATION> Rotating group COO by     155.1418654249779     
 GROUPROTATION> Rotating group NH2 by     31.39359724606316     
 GROUPROTATION> Rotating group CH2CH31 by    -71.55637751232895     
 GROUPROTATION> Rotating group CH2CH32 by    -44.01478754245143     
 GROUPROTATION> Rotating group 2CH2CH3 by    -67.73468925160525     
Qu       1337 E=      -83.9695143229 steps=  289 RMS= 0.88300E-04 Markov E=    -85.30376507     t=      185.3
 GROUPROTATION> Rotating group COO by     134.8580923892422     
 GROUPROTATION> Rotating group NH2 by     44.69251333758039     
 GROUPROTATION> Rotating group CH2CH32 by    -25.80408250056196     
Qu       1338 E=      -85.3038790950 steps=  231 RMS= 0.45101E-04 Markov E=    -85.30376507     t=      185.5
 GROUPROTATION> Rotating group COO by     111.7964609348374     
Qu       1339 E=      -85.3037651039 steps=  219 RMS= 0.54237E-04 Markov E=    -85.30387910     t=      185.6
 GROUPROTATION> Rotating group AMIDE by     94.31619158181235     
 GROUPROTATION> Rotating group CH2CH31 by    -152.9637836174827     
 GROUPROTATION> Rotating group CH2CH32 by     97.91571589307104     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.1561565107677     
Qu       1340 E=      -79.0032155636 steps=  293 RMS= 0.45773E-04 Markov E=    -85.30376510     t=      185.7
 GROUPROTATION> Rotating group COO by     103.3547172879494     
 GROUPROTATION> Rotating group 2CH2CH3 by    -92.35205183963313     
Qu       1341 E=      -83.9695143234 steps=  310 RMS= 0.95945E-04 Markov E=    -85.30376510     t=      185.9
 GROUPROTATION> Rotating group NH2 by     146.4618943232958     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.9401898358249     
Qu       1342 E=      -82.6962858381 steps=  321 RMS= 0.82846E-04 Markov E=    -85.30376510     t=      186.1
 GROUPROTATION> Rotating group NH2 by     161.6302481563699     
 GROUPROTATION> Rotating group CH2CH31 by     148.8627187162377     
 GROUPROTATION> Rotating group CH2CH32 by     64.05705507543225     
Qu       1343 E=      -85.4173619440 steps=  256 RMS= 0.59649E-04 Markov E=    -85.30376510     t=      186.3
 GROUPROTATION> Rotating group COO by    -169.3577391066335     
 GROUPROTATION> Rotating group NH2 by     151.5973416934543     
 GROUPROTATION> Rotating group AMIDE by     91.16133573486185     
 GROUPROTATION> Rotating group CH2CH31 by     138.6825671034244     
Qu       1344 E=      -84.3442839076 steps=  260 RMS= 0.35055E-04 Markov E=    -85.41736194     t=      186.4
 GROUPROTATION> Rotating group NH2 by    -74.50546930820970     
Qu       1345 E=      -83.5624612451 steps=  202 RMS= 0.91329E-04 Markov E=    -84.34428391     t=      186.5
 GROUPROTATION> Rotating group COO by     22.56448466503404     
 GROUPROTATION> Rotating group NH2 by     77.60213393677526     
 GROUPROTATION> Rotating group AMIDE by     103.0134612091334     
 GROUPROTATION> Rotating group O2CH2CH3 by     81.78787297657254     
Qu       1346 E=      -81.9073112540 steps=  288 RMS= 0.84847E-04 Markov E=    -83.56246125     t=      186.7
 GROUPROTATION> Rotating group NH2 by    -135.2197649632045     
 GROUPROTATION> Rotating group AMIDE by    -110.2074348021019     
 GROUPROTATION> Rotating group CH2CH32 by    -113.5364453966014     
Qu       1347 E=      -86.0366237293 steps=  285 RMS= 0.68151E-04 Markov E=    -83.56246125     t=      186.8
 GROUPROTATION> Rotating group NH2 by    -162.5145962576987     
 GROUPROTATION> Rotating group CH2CH32 by    -30.33760307727111     
 GROUPROTATION> Rotating group 2CH2CH3 by     31.72295590745862     
Qu       1348 E=      -86.4290184792 steps=  231 RMS= 0.47896E-04 Markov E=    -86.03662373     t=      187.0
 GROUPROTATION> Rotating group NH2 by     24.85782742974362     
 GROUPROTATION> Rotating group AMIDE by     119.0108347063298     
Qu       1349 E=      -84.5647860883 steps=  229 RMS= 0.91563E-04 Markov E=    -86.42901848     t=      187.1
 GROUPROTATION> Rotating group COO by    -63.84469213227323     
 GROUPROTATION> Rotating group NH2 by    -74.15551443556258     
 GROUPROTATION> Rotating group CH2CH31 by    -62.11517266897297     
 GROUPROTATION> Rotating group CH2CH32 by     84.45779626126202     
Qu       1350 E=      -85.4192327271 steps=  236 RMS= 0.79843E-04 Markov E=    -86.42901848     t=      187.2
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by    -53.49870033847429     
 GROUPROTATION> Rotating group AMIDE by     89.14653689801369     
 GROUPROTATION> Rotating group O2CH2CH3 by     159.2845417106261     
Qu       1351 E=      -80.0533343080 steps=  240 RMS= 0.97292E-04 Markov E=    -85.41923273     t=      187.4
 GROUPROTATION> Rotating group COO by     110.2697463790848     
 GROUPROTATION> Rotating group NH2 by    -160.2445794029405     
 GROUPROTATION> Rotating group CH2CH31 by     155.7634296594754     
Qu       1352 E=      -83.9582201087 steps=  212 RMS= 0.73248E-04 Markov E=    -85.41923273     t=      187.5
 GROUPROTATION> Rotating group COO by     77.19620376068022     
 GROUPROTATION> Rotating group NH2 by    -31.62477465464084     
Qu       1353 E=      -83.9582203418 steps=  223 RMS= 0.26119E-04 Markov E=    -83.95822011     t=      187.6
 GROUPROTATION> Rotating group NH2 by     144.9971810068230     
 GROUPROTATION> Rotating group CH2CH32 by    -10.60034565932986     
Qu       1354 E=      -83.5609303541 steps=  197 RMS= 0.72604E-04 Markov E=    -83.95822034     t=      187.7
 GROUPROTATION> Rotating group COO by    -91.37546382009120     
 GROUPROTATION> Rotating group NH2 by     72.82742538795306     
 GROUPROTATION> Rotating group CH2CH32 by    -75.43808068461512     
Qu       1355 E=      -86.4290184782 steps=  256 RMS= 0.54907E-04 Markov E=    -83.56093035     t=      187.8
 GROUPROTATION> Rotating group NH2 by    -2.345840004825273     
 GROUPROTATION> Rotating group CH2CH31 by     40.18617906628596     
Qu       1356 E=      -86.4290184776 steps=  240 RMS= 0.79294E-04 Markov E=    -86.42901848     t=      188.0
 GROUPROTATION> Rotating group COO by     53.71582038501842     
 GROUPROTATION> Rotating group NH2 by     23.80014798689286     
 GROUPROTATION> Rotating group CH2CH31 by    -83.28688761035063     
Qu       1357 E=      -87.2437630966 steps=  261 RMS= 0.35483E-04 Markov E=    -86.42901848     t=      188.1
 GROUPROTATION> Rotating group AMIDE by     121.5718619106998     
 GROUPROTATION> Rotating group CH2CH31 by     17.39950817762438     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.01541662230418     
Qu       1358 E=      -85.3180373311 steps=  306 RMS= 0.58399E-04 Markov E=    -87.24376310     t=      188.3
 GROUPROTATION> Rotating group O2CH2CH3 by     16.90307343606293     
Qu       1359 E=      -87.2437630967 steps=  216 RMS= 0.26050E-04 Markov E=    -87.24376310     t=      188.4
 GROUPROTATION> Rotating group AMIDE by    -48.94221510210981     
 GROUPROTATION> Rotating group CH2CH31 by     63.23173821018623     
Qu       1360 E=      -86.4290183664 steps=  255 RMS= 0.52234E-04 Markov E=    -87.24376310     t=      188.6
 GROUPROTATION> Rotating group CH2CH31 by    -164.8145469465950     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.4046355484600     
Qu       1361 E=      -84.7125791066 steps=  329 RMS= 0.66800E-04 Markov E=    -87.24376310     t=      188.8
 GROUPROTATION> Rotating group NH2 by    -36.33462178493792     
 GROUPROTATION> Rotating group CH2CH31 by    -94.15571302438678     
 GROUPROTATION> Rotating group 2CH2CH3 by     98.91378228320937     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.9378719692062     
Qu       1362 E=      -84.5613536957 steps=  332 RMS= 0.53164E-04 Markov E=    -87.24376310     t=      189.0
 GROUPROTATION> Rotating group COO by    -117.0168378612460     
 GROUPROTATION> Rotating group NH2 by     133.9947878190656     
 GROUPROTATION> Rotating group AMIDE by    -37.15262119691699     
 GROUPROTATION> Rotating group CH2CH31 by    -22.18248242953024     
 GROUPROTATION> Rotating group CH2CH32 by     20.66574786283287     
 GROUPROTATION> Rotating group 2CH2CH3 by    -23.49458821504479     
Qu       1363 E=      -86.6607272515 steps=  263 RMS= 0.60291E-04 Markov E=    -87.24376310     t=      189.1
 GROUPROTATION> Rotating group COO by     9.472838249087406     
 GROUPROTATION> Rotating group CH2CH31 by    -10.53399734783985     
Qu       1364 E=      -86.6607270685 steps=  207 RMS= 0.91056E-04 Markov E=    -86.66072725     t=      189.2
 GROUPROTATION> Rotating group COO by    -118.2453601088804     
 GROUPROTATION> Rotating group CH2CH32 by    -160.8400767125187     
 GROUPROTATION> Rotating group 2CH2CH3 by    -130.7545023027495     
Qu       1365 E=      -75.3636891930 steps=  260 RMS= 0.88307E-04 Markov E=    -86.66072707     t=      189.4
 GROUPROTATION> Rotating group COO by     140.6798231165940     
 GROUPROTATION> Rotating group NH2 by    -87.42821907514292     
 GROUPROTATION> Rotating group AMIDE by     104.7463417062817     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.0028359353512     
Qu       1366 E=      -82.2280709121 steps=  268 RMS= 0.66785E-04 Markov E=    -86.66072707     t=      189.5
 GROUPROTATION> Rotating group COO by    -67.41299358901385     
 GROUPROTATION> Rotating group NH2 by    -107.7160409677496     
 GROUPROTATION> Rotating group CH2CH32 by    -21.58910512514084     
 GROUPROTATION> Rotating group 2CH2CH3 by     106.2582166743578     
Qu       1367 E=      -85.4817572772 steps=  276 RMS= 0.64880E-04 Markov E=    -86.66072707     t=      189.7
 GROUPROTATION> Rotating group COO by     145.7006859653795     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.4791596270820     
Qu       1368 E=      -82.0453517833 steps=  210 RMS= 0.73754E-04 Markov E=    -85.48175728     t=      189.8
 GROUPROTATION> Rotating group NH2 by    -21.41386505474387     
 GROUPROTATION> Rotating group CH2CH31 by    -53.13647882930930     
 GROUPROTATION> Rotating group CH2CH32 by     139.5563484380270     
 GROUPROTATION> Rotating group 2CH2CH3 by     7.782323941359959     
Qu       1369 E=      -85.5262873233 steps=  249 RMS= 0.27004E-04 Markov E=    -85.48175728     t=      189.9
Qu       1370 E=      -85.5262873233 steps=    0 RMS= 0.27004E-04 Markov E=    -85.52628732     t=      189.9
 GROUPROTATION> Rotating group COO by     166.4979732223456     
 GROUPROTATION> Rotating group CH2CH31 by     68.07858850798733     
 GROUPROTATION> Rotating group CH2CH32 by     128.0708295543876     
 GROUPROTATION> Rotating group O2CH2CH3 by     25.16462370522753     
Qu       1371 E=      -85.7070989388 steps=  239 RMS= 0.91700E-04 Markov E=    -85.52628732     t=      190.1
 GROUPROTATION> Rotating group NH2 by    -145.5171560788000     
 GROUPROTATION> Rotating group CH2CH32 by     44.26988393510284     
Qu       1372 E=      -84.8049451485 steps=  215 RMS= 0.84828E-04 Markov E=    -85.70709894     t=      190.2
 GROUPROTATION> Rotating group COO by    -132.2824283156515     
Qu       1373 E=      -85.7052384514 steps=  200 RMS= 0.99955E-04 Markov E=    -85.70709894     t=      190.3
 GROUPROTATION> Rotating group COO by     51.25506584409771     
 GROUPROTATION> Rotating group NH2 by    -24.66276046454703     
 GROUPROTATION> Rotating group AMIDE by     95.03197532778928     
 GROUPROTATION> Rotating group CH2CH31 by    -17.90401797435691     
 GROUPROTATION> Rotating group CH2CH32 by    -172.8151405495429     
 GROUPROTATION> Rotating group 2CH2CH3 by     61.92049622651210     
Qu       1374 E=      -84.0447072705 steps=  264 RMS= 0.70649E-04 Markov E=    -85.70523845     t=      190.4
 GROUPROTATION> Rotating group NH2 by    -41.79047299733409     
 GROUPROTATION> Rotating group AMIDE by     159.5109073081595     
 GROUPROTATION> Rotating group CH2CH31 by     11.27678916735947     
Qu       1375 E=      -83.4719603039 steps=  217 RMS= 0.86156E-04 Markov E=    -85.70523845     t=      190.6
 GROUPROTATION> Rotating group AMIDE by     5.028022659331857     
 GROUPROTATION> Rotating group CH2CH31 by    -163.7065784620659     
Qu       1376 E=      -83.1032348238 steps=  208 RMS= 0.90194E-04 Markov E=    -85.70523845     t=      190.7
 GROUPROTATION> Rotating group COO by     81.87437058073131     
 GROUPROTATION> Rotating group NH2 by     63.45568545810712     
 GROUPROTATION> Rotating group CH2CH31 by     86.38796937894567     
Qu       1377 E=      -85.9602918718 steps=  226 RMS= 0.81166E-04 Markov E=    -85.70523845     t=      190.8
 GROUPROTATION> Rotating group COO by    -33.69417981856319     
 GROUPROTATION> Rotating group NH2 by    -92.19187256076833     
 GROUPROTATION> Rotating group AMIDE by    -92.13335241585233     
 GROUPROTATION> Rotating group CH2CH31 by     56.35631745882581     
 GROUPROTATION> Rotating group CH2CH32 by    -120.6132448963002     
 GROUPROTATION> Rotating group 2CH2CH3 by    -115.3186410536838     
Qu       1378 E=      -83.6298450666 steps=  271 RMS= 0.96802E-04 Markov E=    -85.96029187     t=      190.9
 GROUPROTATION> Rotating group COO by    -42.51011461076703     
 GROUPROTATION> Rotating group NH2 by    -37.69673137215719     
Qu       1379 E=      -85.9602919645 steps=  186 RMS= 0.59737E-04 Markov E=    -85.96029187     t=      191.1
 GROUPROTATION> Rotating group COO by     97.33075704156801     
 GROUPROTATION> Rotating group AMIDE by     6.555320381582561     
 GROUPROTATION> Rotating group CH2CH31 by    -69.65481467337274     
 GROUPROTATION> Rotating group 2CH2CH3 by    -47.43530756338113     
Qu       1380 E=      -85.2832467100 steps=  251 RMS= 0.34561E-04 Markov E=    -85.96029196     t=      191.2
 GROUPROTATION> Rotating group COO by    -141.6450754483332     
 GROUPROTATION> Rotating group NH2 by    -7.415953615729378     
 GROUPROTATION> Rotating group O2CH2CH3 by    -8.557591286385438     
Qu       1381 E=      -85.9616653330 steps=  207 RMS= 0.74150E-04 Markov E=    -85.96029196     t=      191.3
 GROUPROTATION> Rotating group COO by    -165.3873698150694     
 GROUPROTATION> Rotating group NH2 by     166.4837595975123     
 GROUPROTATION> Rotating group CH2CH31 by    -61.71665330997190     
 GROUPROTATION> Rotating group 2CH2CH3 by     71.75346179575121     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.5784914390702     
Qu       1382 E=      -84.9482366640 steps=  360 RMS= 0.69139E-04 Markov E=    -85.96166533     t=      191.5
 GROUPROTATION> Rotating group NH2 by     14.71392969466771     
 GROUPROTATION> Rotating group CH2CH31 by    -65.80324988628178     
 GROUPROTATION> Rotating group CH2CH32 by     151.1872389733329     
 GROUPROTATION> Rotating group O2CH2CH3 by     161.8948884402141     
Qu       1383 E=      -82.5011450040 steps=  265 RMS= 0.76327E-04 Markov E=    -85.96166533     t=      191.7
 GROUPROTATION> Rotating group COO by     119.7549961716119     
 GROUPROTATION> Rotating group NH2 by     146.8162888945621     
 GROUPROTATION> Rotating group CH2CH31 by     137.6645109207072     
 GROUPROTATION> Rotating group CH2CH32 by    -133.2350311770316     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.57920360392595     
Qu       1384 E=      -84.2611656004 steps=  235 RMS= 0.43168E-04 Markov E=    -85.96166533     t=      191.8
 GROUPROTATION> Rotating group NH2 by     138.0119365308927     
 GROUPROTATION> Rotating group AMIDE by    -14.49332281305723     
 GROUPROTATION> Rotating group 2CH2CH3 by     101.2756321701816     
Qu       1385 E=      -80.6747028116 steps=  277 RMS= 0.83105E-04 Markov E=    -85.96166533     t=      192.0
 GROUPROTATION> Rotating group NH2 by    -176.6135000378297     
Qu       1386 E=      -86.6728539516 steps=  229 RMS= 0.91377E-04 Markov E=    -85.96166533     t=      192.1
 GROUPROTATION> Rotating group COO by     120.9348229234532     
 GROUPROTATION> Rotating group NH2 by     120.5582889970667     
 GROUPROTATION> Rotating group CH2CH31 by    -150.7178830875692     
 GROUPROTATION> Rotating group O2CH2CH3 by    -120.5034637739074     
Qu       1387 E=      -85.3780151097 steps=  312 RMS= 0.82599E-04 Markov E=    -86.67285395     t=      192.3
 GROUPROTATION> Rotating group COO by     170.0602126595291     
 GROUPROTATION> Rotating group AMIDE by    -41.47876305880288     
 GROUPROTATION> Rotating group CH2CH32 by    -137.4109957833979     
 GROUPROTATION> Rotating group 2CH2CH3 by     159.9634945140637     
Qu       1388 E=      -83.6003181128 steps=  291 RMS= 0.93202E-04 Markov E=    -86.67285395     t=      192.4
 GROUPROTATION> Rotating group NH2 by    -173.9572799465858     
 GROUPROTATION> Rotating group CH2CH31 by     83.55666992761010     
 GROUPROTATION> Rotating group CH2CH32 by    -96.63956652833340     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.10019083529803     
Qu       1389 E=      -81.0747729557 steps=  226 RMS= 0.30731E-04 Markov E=    -83.60031811     t=      192.6
 GROUPROTATION> Rotating group COO by    -93.09364223049359     
 GROUPROTATION> Rotating group CH2CH31 by    -148.1433634438972     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.9388866315151     
Qu       1390 E=      -77.7617964716 steps=  241 RMS= 0.65595E-04 Markov E=    -83.60031811     t=      192.7
 GROUPROTATION> Rotating group COO by    -128.9670239462583     
 GROUPROTATION> Rotating group AMIDE by     94.53895401420790     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.8219194111088     
Qu       1391 E=      -86.4154584853 steps=  276 RMS= 0.45602E-04 Markov E=    -83.60031811     t=      192.8
 GROUPROTATION> Rotating group COO by     27.47495364766801     
 GROUPROTATION> Rotating group NH2 by     130.0092334948152     
 GROUPROTATION> Rotating group AMIDE by     57.12644061036178     
 GROUPROTATION> Rotating group CH2CH31 by    -84.23159985204597     
Qu       1392 E=      -83.7430570015 steps=  211 RMS= 0.92422E-04 Markov E=    -86.41545849     t=      193.0
 GROUPROTATION> Rotating group NH2 by     29.11659661452284     
 GROUPROTATION> Rotating group CH2CH32 by     168.2414903338809     
Qu       1393 E=      -85.2832467242 steps=  231 RMS= 0.26140E-04 Markov E=    -83.74305700     t=      193.1
 GROUPROTATION> Rotating group COO by    -146.5952456553816     
 GROUPROTATION> Rotating group AMIDE by     144.3924565955806     
 GROUPROTATION> Rotating group CH2CH32 by    -71.84311607697026     
 GROUPROTATION> Rotating group 2CH2CH3 by     23.43539240950614     
Qu       1394 E=      -81.7332534670 steps=  237 RMS= 0.58373E-04 Markov E=    -85.28324672     t=      193.2
 GROUPROTATION> Rotating group COO by     99.67998979483220     
 GROUPROTATION> Rotating group CH2CH32 by    -58.37246775776008     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.16339867831637     
Qu       1395 E=      -85.2816093523 steps=  291 RMS= 0.79667E-04 Markov E=    -85.28324672     t=      193.4
Qu       1396 E=      -85.2816093523 steps=    0 RMS= 0.79667E-04 Markov E=    -85.28160935     t=      193.4
 GROUPROTATION> Rotating group NH2 by    -12.41181686273730     
 GROUPROTATION> Rotating group CH2CH31 by     3.944336241018487     
 GROUPROTATION> Rotating group 2CH2CH3 by    -90.96557845286129     
 GROUPROTATION> Rotating group O2CH2CH3 by     176.8369866120862     
Qu       1397 E=      -83.8318275786 steps=  265 RMS= 0.64339E-04 Markov E=    -85.28160935     t=      193.5
 GROUPROTATION> Rotating group 2CH2CH3 by     100.1008216970579     
Qu       1398 E=      -81.6377804155 steps=  256 RMS= 0.66534E-04 Markov E=    -85.28160935     t=      193.7
 GROUPROTATION> Rotating group AMIDE by    -166.2567382412080     
 GROUPROTATION> Rotating group CH2CH31 by    -94.62766034926025     
 GROUPROTATION> Rotating group CH2CH32 by     172.4671203662257     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.3272836322674     
 GROUPROTATION> Rotating group O2CH2CH3 by    -166.8088508653215     
Qu       1399 E=      -74.2740804383 steps=  232 RMS= 0.99346E-04 Markov E=    -85.28160935     t=      193.8
 GROUPROTATION> Rotating group AMIDE by     51.16737570888340     
 GROUPROTATION> Rotating group CH2CH31 by     53.79621004786637     
Qu       1400 E=      -85.2816091816 steps=  235 RMS= 0.64366E-04 Markov E=    -85.28160935     t=      193.9
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    -138.9667854903431     
 GROUPROTATION> Rotating group CH2CH32 by    -92.42018615969464     
Qu       1401 E=      -83.7430570461 steps=  234 RMS= 0.26801E-04 Markov E=    -85.28160918     t=      194.1
 GROUPROTATION> Rotating group AMIDE by    -107.2791997578713     
 GROUPROTATION> Rotating group CH2CH31 by     148.7370351138092     
 GROUPROTATION> Rotating group 2CH2CH3 by    -90.17982815481443     
Qu       1402 E=      -85.8906816267 steps=  313 RMS= 0.31241E-04 Markov E=    -83.74305705     t=      194.3
 GROUPROTATION> Rotating group COO by    -15.42497083157114     
 GROUPROTATION> Rotating group CH2CH32 by     95.67188714434373     
 GROUPROTATION> Rotating group O2CH2CH3 by     142.5512038212194     
Qu       1403 E=      -82.6682429434 steps=  325 RMS= 0.89220E-04 Markov E=    -85.89068163     t=      194.5
 GROUPROTATION> Rotating group COO by    -171.1484299316681     
 GROUPROTATION> Rotating group CH2CH31 by    -63.93015565797290     
Qu       1404 E=      -85.8883717581 steps=  261 RMS= 0.96808E-04 Markov E=    -85.89068163     t=      194.6
 GROUPROTATION> Rotating group COO by     21.52847516284222     
 GROUPROTATION> Rotating group NH2 by    -174.8122668097772     
 GROUPROTATION> Rotating group CH2CH31 by    -136.0894768259625     
Qu       1405 E=      -85.6989037527 steps=  226 RMS= 0.84206E-04 Markov E=    -85.88837176     t=      194.7
 GROUPROTATION> Rotating group NH2 by    -110.8362945655398     
Qu       1406 E=      -84.8899807650 steps=  212 RMS= 0.70731E-04 Markov E=    -85.69890375     t=      194.9
 GROUPROTATION> Rotating group NH2 by    -64.65695921226057     
Qu       1407 E=      -85.2923240224 steps=  202 RMS= 0.42934E-04 Markov E=    -84.88998076     t=      195.0
 GROUPROTATION> Rotating group COO by    -158.9516783763423     
 GROUPROTATION> Rotating group NH2 by     54.94125911661434     
 GROUPROTATION> Rotating group CH2CH32 by     128.7849438777129     
Qu       1408 E=      -85.3845453238 steps=  221 RMS= 0.99481E-04 Markov E=    -85.29232402     t=      195.1
 GROUPROTATION> Rotating group COO by     47.52128399202826     
 GROUPROTATION> Rotating group AMIDE by     72.38875837064778     
 GROUPROTATION> Rotating group CH2CH31 by    -110.6968019254927     
 GROUPROTATION> Rotating group CH2CH32 by     44.22519536432996     
 GROUPROTATION> Rotating group 2CH2CH3 by     168.1393322104067     
 GROUPROTATION> Rotating group O2CH2CH3 by     150.2177987058843     
Qu       1409 E=      -79.0132116921 steps=  285 RMS= 0.52413E-04 Markov E=    -85.38454532     t=      195.3
 GROUPROTATION> Rotating group 2CH2CH3 by    -94.44623063438570     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.0558154905646     
Qu       1410 E=      -82.1516936353 steps=  237 RMS= 0.98349E-04 Markov E=    -85.38454532     t=      195.4
 GROUPROTATION> Rotating group COO by    -143.5257522521987     
 GROUPROTATION> Rotating group CH2CH31 by     162.3457071321030     
 GROUPROTATION> Rotating group CH2CH32 by     45.64059012561489     
 GROUPROTATION> Rotating group 2CH2CH3 by     53.11677927959263     
Qu       1411 E=      -83.3394752838 steps=  300 RMS= 0.76192E-04 Markov E=    -85.38454532     t=      195.6
 GROUPROTATION> Rotating group NH2 by    -79.40149303768111     
 GROUPROTATION> Rotating group O2CH2CH3 by     138.2532905986572     
Qu       1412 E=      -86.6728540076 steps=  320 RMS= 0.75212E-04 Markov E=    -85.38454532     t=      195.8
 GROUPROTATION> Rotating group NH2 by    -161.6469390623477     
 GROUPROTATION> Rotating group CH2CH31 by    -108.1524341386041     
Qu       1413 E=      -84.8049451998 steps=  231 RMS= 0.52121E-04 Markov E=    -86.67285401     t=      195.9
 GROUPROTATION> Rotating group COO by     167.8137435275472     
 GROUPROTATION> Rotating group NH2 by     83.01051342835081     
 GROUPROTATION> Rotating group AMIDE by     145.0438029979323     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.8585351399398     
 GROUPROTATION> Rotating group O2CH2CH3 by     64.74341792248494     
Qu       1414 E=      -84.5141465046 steps=  312 RMS= 0.61770E-04 Markov E=    -86.67285401     t=      196.1
 GROUPROTATION> Rotating group CH2CH31 by     137.1623743537322     
 GROUPROTATION> Rotating group O2CH2CH3 by    -68.24678358995094     
Qu       1415 E=      -81.9580651096 steps=  286 RMS= 0.49072E-04 Markov E=    -84.51414650     t=      196.2
 GROUPROTATION> Rotating group COO by     125.0235921551601     
Qu       1416 E=      -84.5154213960 steps=  216 RMS= 0.94332E-04 Markov E=    -84.51414650     t=      196.3
 GROUPROTATION> Rotating group COO by     80.94552070854179     
 GROUPROTATION> Rotating group NH2 by     24.89074599110104     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.3276619250206     
Qu       1417 E=      -83.6431849456 steps=  243 RMS= 0.67185E-04 Markov E=    -84.51542140     t=      196.5
 GROUPROTATION> Rotating group COO by     19.77447972649761     
 GROUPROTATION> Rotating group NH2 by    -110.6985801785864     
 GROUPROTATION> Rotating group CH2CH31 by    -100.9441038394781     
 GROUPROTATION> Rotating group 2CH2CH3 by    -91.63947650493246     
 GROUPROTATION> Rotating group O2CH2CH3 by     7.835845814080623     
Qu       1418 E=      -82.9293820601 steps=  272 RMS= 0.83736E-04 Markov E=    -83.64318495     t=      196.6
 GROUPROTATION> Rotating group COO by    -31.93589816492527     
 GROUPROTATION> Rotating group NH2 by    -114.6379232492873     
 GROUPROTATION> Rotating group CH2CH31 by    -60.50423079933606     
 GROUPROTATION> Rotating group CH2CH32 by    -119.1986346586422     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.68259327837059     
 GROUPROTATION> Rotating group O2CH2CH3 by     133.6768124036035     
Qu       1419 E=      -81.1079474729 steps=  331 RMS= 0.66907E-04 Markov E=    -83.64318495     t=      196.8
 GROUPROTATION> Rotating group CH2CH32 by    -59.54553288945353     
 GROUPROTATION> Rotating group O2CH2CH3 by    -176.1995532867429     
Qu       1420 E=      -81.9743869457 steps=  317 RMS= 0.67950E-04 Markov E=    -83.64318495     t=      197.0
 GROUPROTATION> Rotating group NH2 by     141.5940374363380     
 GROUPROTATION> Rotating group 2CH2CH3 by    -92.27523294498167     
 GROUPROTATION> Rotating group O2CH2CH3 by    -140.4347346119858     
Qu       1421 E=      -79.6061384218 steps=  218 RMS= 0.97296E-04 Markov E=    -83.64318495     t=      197.1
 GROUPROTATION> Rotating group COO by    -13.18081977171868     
 GROUPROTATION> Rotating group AMIDE by    -41.64628748747224     
 GROUPROTATION> Rotating group CH2CH32 by    -76.68658743292710     
Qu       1422 E=      -83.5926103390 steps=  234 RMS= 0.18484E-04 Markov E=    -83.64318495     t=      197.3
 GROUPROTATION> Rotating group AMIDE by    -127.8463415279473     
 GROUPROTATION> Rotating group CH2CH32 by    -54.18307140363545     
 GROUPROTATION> Rotating group 2CH2CH3 by     3.980765582566117     
Qu       1423 E=      -85.6969955255 steps=  268 RMS= 0.88985E-04 Markov E=    -83.59261034     t=      197.4
 GROUPROTATION> Rotating group NH2 by     53.51006906092206     
 GROUPROTATION> Rotating group CH2CH31 by     57.94151251667819     
Qu       1424 E=      -85.6969951254 steps=  233 RMS= 0.86354E-04 Markov E=    -85.69699553     t=      197.5
 GROUPROTATION> Rotating group AMIDE by     48.54757252529659     
 GROUPROTATION> Rotating group CH2CH31 by    -56.15571890331434     
Qu       1425 E=      -84.3379005717 steps=  255 RMS= 0.74632E-04 Markov E=    -85.69699513     t=      197.7
 GROUPROTATION> Rotating group COO by    -95.45348962934298     
 GROUPROTATION> Rotating group AMIDE by     24.91587358751488     
 GROUPROTATION> Rotating group CH2CH31 by     19.23964945957402     
 GROUPROTATION> Rotating group CH2CH32 by     7.528644072851928     
Qu       1426 E=      -84.3418988441 steps=  252 RMS= 0.41364E-04 Markov E=    -84.33790057     t=      197.8
 GROUPROTATION> Rotating group NH2 by    -18.58238297465115     
 GROUPROTATION> Rotating group CH2CH32 by    -37.56589811311009     
Qu       1427 E=      -84.3418988438 steps=  231 RMS= 0.50530E-04 Markov E=    -84.34189884     t=      198.0
 GROUPROTATION> Rotating group COO by    -53.45899248782973     
 GROUPROTATION> Rotating group NH2 by    -121.1882053184181     
 GROUPROTATION> Rotating group AMIDE by   -0.1841936940898137     
 GROUPROTATION> Rotating group O2CH2CH3 by     117.3215555555409     
Qu       1428 E=      -83.2937392023 steps=  324 RMS= 0.57756E-04 Markov E=    -84.34189884     t=      198.2
 GROUPROTATION> Rotating group COO by     63.65393450435523     
 GROUPROTATION> Rotating group NH2 by     137.9766764475819     
 GROUPROTATION> Rotating group AMIDE by    -98.65696503246031     
 GROUPROTATION> Rotating group CH2CH32 by     120.2252306341693     
Qu       1429 E=      -85.3780151106 steps=  280 RMS= 0.43431E-04 Markov E=    -84.34189884     t=      198.3
 GROUPROTATION> Rotating group COO by     29.67189739122299     
 GROUPROTATION> Rotating group AMIDE by    -170.9733286841541     
Qu       1430 E=      -83.7242797178 steps=  216 RMS= 0.59011E-04 Markov E=    -85.37801511     t=      198.4
 GROUPROTATION> Rotating group COO by     98.61181795225379     
 GROUPROTATION> Rotating group NH2 by     38.02288880439249     
Qu       1431 E=      -85.3805707214 steps=  228 RMS= 0.72408E-04 Markov E=    -85.37801511     t=      198.6
 GROUPROTATION> Rotating group COO by    -161.8016684896749     
 GROUPROTATION> Rotating group AMIDE by    -87.51025285532739     
 GROUPROTATION> Rotating group CH2CH31 by    -16.02316860010493     
 GROUPROTATION> Rotating group CH2CH32 by    -74.22877736394513     
Qu       1432 E=      -83.9582202471 steps=  239 RMS= 0.85176E-04 Markov E=    -85.38057072     t=      198.7
 GROUPROTATION> Rotating group NH2 by    -107.2520235228414     
 GROUPROTATION> Rotating group CH2CH31 by     92.38602979930570     
 GROUPROTATION> Rotating group O2CH2CH3 by    -141.5672383259985     
Qu       1433 E=      -84.7120909578 steps=  315 RMS= 0.78935E-04 Markov E=    -85.38057072     t=      198.9
 GROUPROTATION> Rotating group AMIDE by    -8.292114582615902     
 GROUPROTATION> Rotating group CH2CH31 by    -91.21192533055883     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.9396750078145     
Qu       1434 E=      -81.4200396673 steps=  246 RMS= 0.95692E-04 Markov E=    -84.71209096     t=      199.0
 GROUPROTATION> Rotating group COO by    -145.7463471751303     
 GROUPROTATION> Rotating group NH2 by     151.1835006210884     
 GROUPROTATION> Rotating group AMIDE by     65.16157923771654     
Qu       1435 E=      -83.8318275758 steps=  231 RMS= 0.63997E-04 Markov E=    -84.71209096     t=      199.1
 GROUPROTATION> Rotating group COO by    0.4577037792123039     
 GROUPROTATION> Rotating group NH2 by    -123.2005893593246     
 GROUPROTATION> Rotating group AMIDE by    -122.0288617372623     
 GROUPROTATION> Rotating group CH2CH31 by    -178.7179877783136     
 GROUPROTATION> Rotating group 2CH2CH3 by     111.2921190773439     
Qu       1436 E=      -82.6956505208 steps=  335 RMS= 0.74225E-04 Markov E=    -84.71209096     t=      199.3
 GROUPROTATION> Rotating group COO by    -100.3239663702119     
 GROUPROTATION> Rotating group AMIDE by     4.122137591233193     
 GROUPROTATION> Rotating group CH2CH32 by     13.93034414383244     
 GROUPROTATION> Rotating group O2CH2CH3 by     46.90773493612797     
Qu       1437 E=      -83.5537033710 steps=  272 RMS= 0.48342E-04 Markov E=    -82.69565052     t=      199.5
 GROUPROTATION> Rotating group COO by     89.95161743134142     
 GROUPROTATION> Rotating group NH2 by    -89.61388345871988     
 GROUPROTATION> Rotating group O2CH2CH3 by    -31.28138452000075     
Qu       1438 E=      -84.3367456133 steps=  274 RMS= 0.35528E-04 Markov E=    -83.55370337     t=      199.7
 GROUPROTATION> Rotating group COO by    -82.53412624965586     
 GROUPROTATION> Rotating group NH2 by     2.232490537008047     
 GROUPROTATION> Rotating group CH2CH31 by     42.34567278601613     
 GROUPROTATION> Rotating group O2CH2CH3 by     140.9170055707077     
Qu       1439 E=      -82.2761677195 steps=  228 RMS= 0.29257E-04 Markov E=    -84.33674561     t=      199.8
 GROUPROTATION> Rotating group COO by     77.09802420950625     
 GROUPROTATION> Rotating group NH2 by     82.15351505304358     
 GROUPROTATION> Rotating group AMIDE by    -119.9042418113245     
 GROUPROTATION> Rotating group O2CH2CH3 by     124.9204531308720     
Qu       1440 E=      -81.3778939313 steps=  251 RMS= 0.71486E-04 Markov E=    -84.33674561     t=      199.9
 GROUPROTATION> Rotating group COO by     144.8262945779410     
 GROUPROTATION> Rotating group NH2 by     79.37595139385995     
 GROUPROTATION> Rotating group CH2CH32 by   -0.5644162147586362     
Qu       1441 E=      -83.5542599032 steps=  215 RMS= 0.53464E-04 Markov E=    -84.33674561     t=      200.0
 GROUPROTATION> Rotating group COO by     169.8747820758485     
 GROUPROTATION> Rotating group NH2 by    -10.86975892948536     
 GROUPROTATION> Rotating group 2CH2CH3 by    -72.12400654286185     
 GROUPROTATION> Rotating group O2CH2CH3 by    -28.39710138933033     
Qu       1442 E=      -82.6959425364 steps=  228 RMS= 0.88296E-04 Markov E=    -83.55425990     t=      200.2
 GROUPROTATION> Rotating group AMIDE by    -81.16905196740298     
 GROUPROTATION> Rotating group CH2CH31 by    -88.02286404145390     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.742222076910352     
Qu       1443 E=      -82.9273232390 steps=  267 RMS= 0.58946E-04 Markov E=    -82.69594254     t=      200.3
 GROUPROTATION> Rotating group COO by     76.98115497186738     
 GROUPROTATION> Rotating group AMIDE by     62.52150271746533     
Qu       1444 E=      -82.9273232389 steps=  241 RMS= 0.89072E-04 Markov E=    -82.92732324     t=      200.4
 GROUPROTATION> Rotating group CH2CH31 by    -119.3725178186924     
Qu       1445 E=      -80.9898248150 steps=  242 RMS= 0.29319E-04 Markov E=    -82.92732324     t=      200.6
Qu       1446 E=      -82.9273232389 steps=    0 RMS= 0.89072E-04 Markov E=    -82.92732324     t=      200.6
 GROUPROTATION> Rotating group NH2 by    -156.2951466435132     
 GROUPROTATION> Rotating group AMIDE by     9.741671619420984     
 GROUPROTATION> Rotating group CH2CH31 by    -105.3561231998783     
 GROUPROTATION> Rotating group CH2CH32 by    -30.75093787601358     
 GROUPROTATION> Rotating group 2CH2CH3 by    -168.5677991686688     
Qu       1447 E=      -73.0204463320 steps=  259 RMS= 0.85299E-04 Markov E=    -82.92732324     t=      200.7
 GROUPROTATION> Rotating group COO by     15.55051532352529     
 GROUPROTATION> Rotating group AMIDE by     100.4848280707631     
 GROUPROTATION> Rotating group 2CH2CH3 by    -97.71416001093093     
Qu       1448 E=      -81.2927864476 steps=  279 RMS= 0.97517E-04 Markov E=    -82.92732324     t=      200.9
 GROUPROTATION> Rotating group NH2 by     47.07168421603573     
 GROUPROTATION> Rotating group CH2CH31 by     13.73106995608047     
 GROUPROTATION> Rotating group O2CH2CH3 by     28.61259472619125     
Qu       1449 E=      -82.9273232286 steps=  216 RMS= 0.45462E-04 Markov E=    -82.92732324     t=      201.0
 GROUPROTATION> Rotating group NH2 by     71.05647279775513     
 GROUPROTATION> Rotating group CH2CH32 by    -154.8527634988796     
Qu       1450 E=      -82.0996652626 steps=  221 RMS= 0.70744E-04 Markov E=    -82.92732323     t=      201.1
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     138.6290603654209     
 GROUPROTATION> Rotating group CH2CH31 by     24.93807382464083     
 GROUPROTATION> Rotating group 2CH2CH3 by    -148.2194815608021     
 GROUPROTATION> Rotating group O2CH2CH3 by    -88.49924326088120     
Qu       1451 E=      -74.9422902472 steps=  224 RMS= 0.82733E-04 Markov E=    -82.09966526     t=      201.3
 GROUPROTATION> Rotating group CH2CH31 by    -75.43256226936195     
Qu       1452 E=      -84.4930616096 steps=  229 RMS= 0.60801E-04 Markov E=    -82.09966526     t=      201.4
 GROUPROTATION> Rotating group AMIDE by    -30.91008083486066     
Qu       1453 E=      -84.4930615862 steps=  222 RMS= 0.33397E-04 Markov E=    -84.49306161     t=      201.5
 GROUPROTATION> Rotating group COO by    -163.0880701378520     
 GROUPROTATION> Rotating group NH2 by    -103.9895938497247     
Qu       1454 E=      -83.5369165059 steps=  214 RMS= 0.66381E-04 Markov E=    -84.49306159     t=      201.6
 GROUPROTATION> Rotating group COO by    -71.87385929088400     
 GROUPROTATION> Rotating group NH2 by     153.6095371691540     
 GROUPROTATION> Rotating group AMIDE by    -124.2124352084372     
Qu       1455 E=      -86.4208717846 steps=  266 RMS= 0.31256E-04 Markov E=    -83.53691651     t=      201.8
 GROUPROTATION> Rotating group COO by     40.97681304183883     
 GROUPROTATION> Rotating group AMIDE by     125.6954417532332     
 GROUPROTATION> Rotating group CH2CH32 by    -90.71104809354772     
 GROUPROTATION> Rotating group O2CH2CH3 by     12.72054550704182     
Qu       1456 E=      -85.3180373303 steps=  263 RMS= 0.76479E-04 Markov E=    -86.42087178     t=      201.9
 GROUPROTATION> Rotating group COO by     155.7220144825284     
 GROUPROTATION> Rotating group NH2 by    -4.485397436537806     
 GROUPROTATION> Rotating group CH2CH31 by     175.6228658577067     
 GROUPROTATION> Rotating group CH2CH32 by    -139.6501678097729     
 GROUPROTATION> Rotating group 2CH2CH3 by     39.83668104139822     
Qu       1457 E=      -86.5635417509 steps=  247 RMS= 0.29593E-04 Markov E=    -86.42087178     t=      202.1
 GROUPROTATION> Rotating group COO by     22.14326915842933     
 GROUPROTATION> Rotating group NH2 by     49.09294657750684     
 GROUPROTATION> Rotating group CH2CH32 by     106.0866838157995     
Qu       1458 E=      -85.6967982208 steps=  220 RMS= 0.71917E-04 Markov E=    -86.56354175     t=      202.2
 GROUPROTATION> Rotating group COO by     170.0728010421855     
 GROUPROTATION> Rotating group NH2 by    -22.12568813252650     
 GROUPROTATION> Rotating group CH2CH31 by    -66.57857486533850     
 GROUPROTATION> Rotating group O2CH2CH3 by    -91.28672938429260     
Qu       1459 E=      -83.1925552074 steps=  220 RMS= 0.99009E-04 Markov E=    -85.69679822     t=      202.3
 GROUPROTATION> Rotating group NH2 by     66.74617430408203     
 GROUPROTATION> Rotating group CH2CH32 by     129.0658871694751     
 GROUPROTATION> Rotating group 2CH2CH3 by    -25.69829541398634     
 GROUPROTATION> Rotating group O2CH2CH3 by     81.03105253495842     
Qu       1460 E=      -85.3805708442 steps=  290 RMS= 0.66344E-04 Markov E=    -83.19255521     t=      202.5
 GROUPROTATION> Rotating group COO by    -128.2296440625229     
 GROUPROTATION> Rotating group NH2 by    -57.86330314607387     
 GROUPROTATION> Rotating group AMIDE by    -96.62424360228425     
 GROUPROTATION> Rotating group CH2CH31 by    -169.7728849854575     
 GROUPROTATION> Rotating group 2CH2CH3 by    -134.4731530231441     
Qu       1461 E=      -75.9899677102 steps=  286 RMS= 0.77052E-04 Markov E=    -85.38057084     t=      202.6
 GROUPROTATION> Rotating group COO by    -110.2695344975797     
 GROUPROTATION> Rotating group NH2 by     116.7647978318383     
 GROUPROTATION> Rotating group CH2CH32 by     171.1980840149342     
Qu       1462 E=      -85.6216173708 steps=  250 RMS= 0.40070E-04 Markov E=    -85.38057084     t=      202.8
 GROUPROTATION> Rotating group COO by     168.9962379447928     
 GROUPROTATION> Rotating group NH2 by     99.57505068469226     
 GROUPROTATION> Rotating group AMIDE by    -138.6174314915063     
 GROUPROTATION> Rotating group 2CH2CH3 by     92.46731036437382     
Qu       1463 E=      -83.4477216671 steps=  282 RMS= 0.51826E-04 Markov E=    -85.62161737     t=      202.9
 GROUPROTATION> Rotating group COO by    -165.9883729535486     
 GROUPROTATION> Rotating group NH2 by    -49.99684908871706     
 GROUPROTATION> Rotating group AMIDE by    -125.5616382055159     
Qu       1464 E=      -84.3939171162 steps=  252 RMS= 0.23416E-04 Markov E=    -85.62161737     t=      203.1
 GROUPROTATION> Rotating group NH2 by     35.36031178063331     
 GROUPROTATION> Rotating group CH2CH32 by     79.53606168002133     
 GROUPROTATION> Rotating group O2CH2CH3 by    -179.7482877405967     
Qu       1465 E=      -79.1337865619 steps=  218 RMS= 0.29280E-04 Markov E=    -84.39391712     t=      203.2
 GROUPROTATION> Rotating group COO by     176.0696572299036     
 GROUPROTATION> Rotating group NH2 by    -77.80466992887722     
 GROUPROTATION> Rotating group AMIDE by     61.82495667071375     
 GROUPROTATION> Rotating group CH2CH31 by     81.34285667550465     
Qu       1466 E=      -84.3334887907 steps=  229 RMS= 0.48450E-04 Markov E=    -84.39391712     t=      203.3
 GROUPROTATION> Rotating group AMIDE by    -112.4421933045699     
 GROUPROTATION> Rotating group CH2CH32 by    -111.6866508209424     
 GROUPROTATION> Rotating group 2CH2CH3 by     10.40938963260858     
Qu       1467 E=      -85.7934762632 steps=  256 RMS= 0.59066E-04 Markov E=    -84.33348879     t=      203.5
 GROUPROTATION> Rotating group AMIDE by    -76.00647605961821     
 GROUPROTATION> Rotating group CH2CH31 by    -108.1814605464516     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.86277776872848     
 GROUPROTATION> Rotating group O2CH2CH3 by    -26.44491781899059     
Qu       1468 E=      -85.7729580670 steps=  273 RMS= 0.95076E-04 Markov E=    -85.79347626     t=      203.6
 GROUPROTATION> Rotating group CH2CH31 by     144.0080812060386     
Qu       1469 E=      -85.7934762552 steps=  216 RMS= 0.49915E-04 Markov E=    -85.77295807     t=      203.7
 GROUPROTATION> Rotating group NH2 by     5.526329959617859     
 GROUPROTATION> Rotating group AMIDE by    -118.3205189184281     
 GROUPROTATION> Rotating group CH2CH31 by    -41.13609293124721     
Qu       1470 E=      -83.6427241520 steps=  249 RMS= 0.57042E-04 Markov E=    -85.79347626     t=      203.9
 GROUPROTATION> Rotating group COO by     116.4433629205261     
 GROUPROTATION> Rotating group CH2CH31 by     85.84438780244515     
 GROUPROTATION> Rotating group 2CH2CH3 by     170.5821064870008     
Qu       1471 E=      -81.5083600796 steps=  351 RMS= 0.84730E-04 Markov E=    -85.79347626     t=      204.1
 GROUPROTATION> Rotating group COO by    -31.00954473480177     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.3404890314709     
Qu       1472 E=      -85.2322246361 steps=  227 RMS= 0.84439E-04 Markov E=    -85.79347626     t=      204.2
 GROUPROTATION> Rotating group COO by     11.16635079855725     
 GROUPROTATION> Rotating group NH2 by     28.68595991150907     
 GROUPROTATION> Rotating group AMIDE by    -152.2505316501211     
Qu       1473 E=      -82.2968780776 steps=  204 RMS= 0.93386E-04 Markov E=    -85.23222464     t=      204.3
 GROUPROTATION> Rotating group NH2 by     79.30096185685944     
 GROUPROTATION> Rotating group AMIDE by    -152.2824266290796     
 GROUPROTATION> Rotating group CH2CH31 by     133.0955116702641     
 GROUPROTATION> Rotating group 2CH2CH3 by     120.5531412156067     
Qu       1474 E=      -66.8619569651 steps=  222 RMS= 0.59862E-04 Markov E=    -85.23222464     t=      204.4
 GROUPROTATION> Rotating group COO by     20.05353458695550     
 GROUPROTATION> Rotating group NH2 by     22.76514001752675     
 GROUPROTATION> Rotating group CH2CH32 by    -178.4021493231736     
Qu       1475 E=      -84.5656202412 steps=  211 RMS= 0.82440E-04 Markov E=    -85.23222464     t=      204.6
 GROUPROTATION> Rotating group NH2 by    -118.8491063002422     
 GROUPROTATION> Rotating group CH2CH31 by     50.21980942455208     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.01411361570716     
Qu       1476 E=      -83.4082687520 steps=  258 RMS= 0.57331E-04 Markov E=    -84.56562024     t=      204.7
 GROUPROTATION> Rotating group COO by    -142.0698178037380     
 GROUPROTATION> Rotating group NH2 by    -50.79956994395185     
 GROUPROTATION> Rotating group AMIDE by     66.65776811616098     
 GROUPROTATION> Rotating group CH2CH32 by     154.1899013435444     
Qu       1477 E=      -85.2288195120 steps=  230 RMS= 0.68767E-04 Markov E=    -84.56562024     t=      204.8
 GROUPROTATION> Rotating group CH2CH31 by     117.8079192780203     
 GROUPROTATION> Rotating group CH2CH32 by    -110.8605046322013     
 GROUPROTATION> Rotating group 2CH2CH3 by    -109.1349467217989     
Qu       1478 E=      -83.9679476379 steps=  237 RMS= 0.90073E-04 Markov E=    -85.22881951     t=      205.0
 GROUPROTATION> Rotating group COO by     162.8221327795859     
 GROUPROTATION> Rotating group CH2CH31 by    -54.65261825936922     
 GROUPROTATION> Rotating group 2CH2CH3 by     46.67891737547674     
Qu       1479 E=      -84.6939237871 steps=  258 RMS= 0.81545E-04 Markov E=    -83.96794764     t=      205.1
 GROUPROTATION> Rotating group COO by     92.93791535061712     
 GROUPROTATION> Rotating group NH2 by     75.26719938615803     
 GROUPROTATION> Rotating group AMIDE by    -58.10381511423937     
 GROUPROTATION> Rotating group CH2CH31 by    -116.4694435165624     
 GROUPROTATION> Rotating group 2CH2CH3 by     172.4459795595828     
 GROUPROTATION> Rotating group O2CH2CH3 by    -123.1623083218151     
Qu       1480 E=      -83.5989961040 steps=  424 RMS= 0.82134E-04 Markov E=    -84.69392379     t=      205.4
 GROUPROTATION> Rotating group COO by     9.941058849452169     
 GROUPROTATION> Rotating group NH2 by    -92.51767275594248     
Qu       1481 E=      -82.6927939632 steps=  246 RMS= 0.99784E-04 Markov E=    -83.59899610     t=      205.5
 GROUPROTATION> Rotating group AMIDE by    -91.99950156136818     
 GROUPROTATION> Rotating group CH2CH31 by     5.831389476487772     
Qu       1482 E=      -81.6659575863 steps=  241 RMS= 0.85146E-04 Markov E=    -83.59899610     t=      205.7
 GROUPROTATION> Rotating group AMIDE by    -111.4995099473134     
Qu       1483 E=      -83.5989961043 steps=  286 RMS= 0.94940E-04 Markov E=    -81.66595759     t=      205.8
 GROUPROTATION> Rotating group COO by     101.6653768443035     
 GROUPROTATION> Rotating group CH2CH32 by     61.23511663609546     
 GROUPROTATION> Rotating group O2CH2CH3 by    -53.71779369464004     
Qu       1484 E=      -81.5091634633 steps=  340 RMS= 0.63670E-04 Markov E=    -83.59899610     t=      206.0
 GROUPROTATION> Rotating group NH2 by    -163.0836215278956     
 GROUPROTATION> Rotating group CH2CH32 by     163.8610263944138     
Qu       1485 E=      -80.6747028121 steps=  237 RMS= 0.79323E-04 Markov E=    -83.59899610     t=      206.2
 GROUPROTATION> Rotating group COO by     124.0884276432623     
 GROUPROTATION> Rotating group NH2 by    -170.8958227599463     
 GROUPROTATION> Rotating group CH2CH31 by    -124.5230147749640     
 GROUPROTATION> Rotating group 2CH2CH3 by    -148.2838077921897     
 GROUPROTATION> Rotating group O2CH2CH3 by     61.55112433442935     
Qu       1486 E=      -83.3504838342 steps=  239 RMS= 0.97080E-04 Markov E=    -83.59899610     t=      206.3
 GROUPROTATION> Rotating group COO by     178.6557370791853     
 GROUPROTATION> Rotating group NH2 by     14.53057246418716     
Qu       1487 E=      -83.3529519829 steps=  200 RMS= 0.95989E-04 Markov E=    -83.35048383     t=      206.4
 GROUPROTATION> Rotating group NH2 by     57.19327560459213     
 GROUPROTATION> Rotating group AMIDE by     130.0064445519699     
Qu       1488 E=      -81.1079474712 steps=  233 RMS= 0.99612E-04 Markov E=    -83.35295198     t=      206.5
 GROUPROTATION> Rotating group COO by    -99.59063491640822     
 GROUPROTATION> Rotating group CH2CH31 by    -24.29672267183083     
Qu       1489 E=      -81.1054091975 steps=  234 RMS= 0.69505E-04 Markov E=    -81.10794747     t=      206.7
 GROUPROTATION> Rotating group NH2 by     164.4031588254805     
 GROUPROTATION> Rotating group O2CH2CH3 by    -4.032145566923031     
Qu       1490 E=      -82.0723687908 steps=  217 RMS= 0.78257E-04 Markov E=    -81.10540920     t=      206.8
 GROUPROTATION> Rotating group COO by    -123.5410234568202     
Qu       1491 E=      -82.0756682534 steps=  222 RMS= 0.89216E-04 Markov E=    -82.07236879     t=      206.9
 GROUPROTATION> Rotating group NH2 by     82.12638612726174     
 GROUPROTATION> Rotating group CH2CH31 by     88.18415585170460     
 GROUPROTATION> Rotating group 2CH2CH3 by    -15.13592520205300     
Qu       1492 E=      -84.1324699532 steps=  222 RMS= 0.30155E-04 Markov E=    -82.07566825     t=      207.0
 GROUPROTATION> Rotating group NH2 by     129.4962366635455     
 GROUPROTATION> Rotating group AMIDE by    -74.59198632440952     
 GROUPROTATION> Rotating group 2CH2CH3 by     54.15127223745878     
Qu       1493 E=      -83.3650726757 steps=  263 RMS= 0.48779E-04 Markov E=    -84.13246995     t=      207.2
 GROUPROTATION> Rotating group NH2 by    -11.30672572791779     
 GROUPROTATION> Rotating group O2CH2CH3 by     1.826734981575013     
Qu       1494 E=      -84.1324699550 steps=  210 RMS= 0.15796E-04 Markov E=    -84.13246995     t=      207.3
 GROUPROTATION> Rotating group AMIDE by    -41.15974152830837     
Qu       1495 E=      -84.1324699555 steps=  230 RMS= 0.61083E-04 Markov E=    -84.13246996     t=      207.4
 GROUPROTATION> Rotating group COO by    -48.10882653363615     
Qu       1496 E=      -84.1324698156 steps=  212 RMS= 0.60495E-04 Markov E=    -84.13246996     t=      207.5
 GROUPROTATION> Rotating group CH2CH31 by     45.00486052816392     
Qu       1497 E=      -84.1324699085 steps=  222 RMS= 0.96459E-04 Markov E=    -84.13246982     t=      207.7
 GROUPROTATION> Rotating group AMIDE by     115.1409206887176     
 GROUPROTATION> Rotating group 2CH2CH3 by     109.2200433453321     
Qu       1498 E=      -83.1218255772 steps=  252 RMS= 0.48693E-05 Markov E=    -84.13246991     t=      207.8
 GROUPROTATION> Rotating group NH2 by     62.86514532668670     
 GROUPROTATION> Rotating group AMIDE by    -171.2621652487575     
 GROUPROTATION> Rotating group CH2CH31 by    -66.41223194802181     
 GROUPROTATION> Rotating group O2CH2CH3 by    -167.0851542553094     
Qu       1499 E=      -75.9973749352 steps=  225 RMS= 0.49585E-04 Markov E=    -83.12182558     t=      207.9
 GROUPROTATION> Rotating group NH2 by    0.7844307274455709     
 GROUPROTATION> Rotating group CH2CH31 by    -142.3955924402074     
 GROUPROTATION> Rotating group O2CH2CH3 by     56.95985021558714     
Qu       1500 E=      -80.9771483886 steps=  284 RMS= 0.57604E-04 Markov E=    -83.12182558     t=      208.1
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     158.5829335430069     
 GROUPROTATION> Rotating group AMIDE by     117.3033875780060     
 GROUPROTATION> Rotating group CH2CH32 by     153.4171300575407     
Qu       1501 E=      -83.7242797367 steps=  384 RMS= 0.77097E-04 Markov E=    -80.97714839     t=      208.4
 GROUPROTATION> Rotating group AMIDE by     123.5249230294562     
 GROUPROTATION> Rotating group CH2CH32 by     145.4811947685072     
Qu       1502 E=      -86.0373368532 steps=  256 RMS= 0.55037E-04 Markov E=    -83.72427974     t=      208.5
 GROUPROTATION> Rotating group CH2CH31 by     63.50442296230698     
 GROUPROTATION> Rotating group 2CH2CH3 by     37.90047551077409     
Qu       1503 E=      -86.1727340502 steps=  226 RMS= 0.32044E-04 Markov E=    -86.03733685     t=      208.6
 GROUPROTATION> Rotating group COO by     65.95747600110849     
 GROUPROTATION> Rotating group NH2 by     155.6437770452126     
 GROUPROTATION> Rotating group CH2CH31 by    -174.4441382572708     
 GROUPROTATION> Rotating group CH2CH32 by     139.4719752841542     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.04680507472794     
 GROUPROTATION> Rotating group O2CH2CH3 by    -130.5536814454837     
Qu       1504 E=      -82.2703713677 steps=  274 RMS= 0.61212E-04 Markov E=    -86.17273405     t=      208.8
 GROUPROTATION> Rotating group COO by    -162.9512968186124     
 GROUPROTATION> Rotating group NH2 by     143.1120421388838     
 GROUPROTATION> Rotating group CH2CH32 by     83.83841024939530     
 GROUPROTATION> Rotating group O2CH2CH3 by     62.59959779593829     
Qu       1505 E=      -84.2774670355 steps=  292 RMS= 0.62955E-04 Markov E=    -82.27037137     t=      209.0
 GROUPROTATION> Rotating group COO by     4.916400257023996     
 GROUPROTATION> Rotating group NH2 by    -45.30299498706928     
 GROUPROTATION> Rotating group CH2CH31 by     158.4343109152219     
 GROUPROTATION> Rotating group CH2CH32 by     62.08050918196686     
Qu       1506 E=      -86.4208717570 steps=  238 RMS= 0.70460E-04 Markov E=    -84.27746704     t=      209.1
 GROUPROTATION> Rotating group COO by     27.79377871231461     
 GROUPROTATION> Rotating group NH2 by    -148.4668219480840     
 GROUPROTATION> Rotating group AMIDE by    -91.25588311191918     
 GROUPROTATION> Rotating group CH2CH32 by     133.1229221954636     
Qu       1507 E=      -80.9915192250 steps=  244 RMS= 0.24490E-04 Markov E=    -86.42087176     t=      209.2
 GROUPROTATION> Rotating group NH2 by     150.6137458037388     
 GROUPROTATION> Rotating group AMIDE by     95.04434668956112     
 GROUPROTATION> Rotating group CH2CH31 by     124.9823008316064     
 GROUPROTATION> Rotating group 2CH2CH3 by    -58.35838491658027     
 GROUPROTATION> Rotating group O2CH2CH3 by     127.4066849752311     
Qu       1508 E=      -81.7499672181 steps=  319 RMS= 0.25539E-04 Markov E=    -86.42087176     t=      209.4
 GROUPROTATION> Rotating group NH2 by    -29.49317461191058     
 GROUPROTATION> Rotating group 2CH2CH3 by     138.3692175515124     
Qu       1509 E=      -85.5290969052 steps=  261 RMS= 0.78847E-04 Markov E=    -86.42087176     t=      209.6
 GROUPROTATION> Rotating group CH2CH31 by     159.2843139431373     
 GROUPROTATION> Rotating group CH2CH32 by     84.43005844707882     
 GROUPROTATION> Rotating group 2CH2CH3 by     136.3316135816843     
Qu       1510 E=      -82.0470928488 steps=  301 RMS= 0.58402E-04 Markov E=    -85.52909691     t=      209.7
 GROUPROTATION> Rotating group NH2 by    -160.1107144806303     
 GROUPROTATION> Rotating group AMIDE by    -171.2900302437295     
 GROUPROTATION> Rotating group CH2CH32 by     54.78209846082507     
 GROUPROTATION> Rotating group 2CH2CH3 by     67.17176070797342     
 GROUPROTATION> Rotating group O2CH2CH3 by    -91.92799095042326     
Qu       1511 E=      -79.9994240580 steps=  249 RMS= 0.99861E-04 Markov E=    -85.52909691     t=      209.9
 GROUPROTATION> Rotating group NH2 by     15.23745197834165     
 GROUPROTATION> Rotating group AMIDE by     89.89851784178015     
 GROUPROTATION> Rotating group 2CH2CH3 by    -84.72937453642884     
 GROUPROTATION> Rotating group O2CH2CH3 by    -147.3760001459332     
Qu       1512 E=      -86.4208717836 steps=  329 RMS= 0.69133E-04 Markov E=    -85.52909691     t=      210.1
 GROUPROTATION> Rotating group NH2 by    -123.5854752246113     
 GROUPROTATION> Rotating group AMIDE by     178.9536541530683     
Qu       1513 E=      -83.5369162678 steps=  208 RMS= 0.75118E-04 Markov E=    -86.42087178     t=      210.2
 GROUPROTATION> Rotating group AMIDE by     140.0422134869955     
 GROUPROTATION> Rotating group CH2CH31 by     39.52517430881732     
Qu       1514 E=      -84.4955546780 steps=  244 RMS= 0.89068E-04 Markov E=    -86.42087178     t=      210.3
 GROUPROTATION> Rotating group NH2 by    -128.3888199110114     
 GROUPROTATION> Rotating group AMIDE by     143.3651791223628     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.6687306720862     
Qu       1515 E=      -80.0533343078 steps=  258 RMS= 0.90538E-04 Markov E=    -86.42087178     t=      210.5
 GROUPROTATION> Rotating group NH2 by     127.4500384521070     
Qu       1516 E=      -85.8906816269 steps=  233 RMS= 0.11425E-04 Markov E=    -86.42087178     t=      210.6
 GROUPROTATION> Rotating group AMIDE by     83.84243309066105     
 GROUPROTATION> Rotating group CH2CH31 by     19.45417502017798     
Qu       1517 E=      -86.4208716537 steps=  257 RMS= 0.68766E-04 Markov E=    -86.42087178     t=      210.7
 GROUPROTATION> Rotating group COO by    -59.60081981837738     
 GROUPROTATION> Rotating group NH2 by     87.04263801472422     
 GROUPROTATION> Rotating group CH2CH31 by    -173.1970244294325     
 GROUPROTATION> Rotating group 2CH2CH3 by    -30.74584829223859     
Qu       1518 E=      -83.9604755651 steps=  293 RMS= 0.47379E-04 Markov E=    -86.42087165     t=      210.9
 GROUPROTATION> Rotating group COO by     53.81883547503121     
 GROUPROTATION> Rotating group NH2 by    -179.3918510684886     
 GROUPROTATION> Rotating group CH2CH31 by    -130.8606781712759     
Qu       1519 E=      -84.8894420433 steps=  265 RMS= 0.66447E-04 Markov E=    -86.42087165     t=      211.1
 GROUPROTATION> Rotating group NH2 by     26.11152223382986     
 GROUPROTATION> Rotating group CH2CH31 by     159.8733332455718     
Qu       1520 E=      -84.3379005415 steps=  212 RMS= 0.75817E-04 Markov E=    -86.42087165     t=      211.2
 GROUPROTATION> Rotating group COO by    -66.45131204254277     
 GROUPROTATION> Rotating group NH2 by    -89.00397494202369     
 GROUPROTATION> Rotating group AMIDE by     178.1438979185444     
 GROUPROTATION> Rotating group 2CH2CH3 by     101.4039857151825     
 GROUPROTATION> Rotating group O2CH2CH3 by     107.5022324604660     
Qu       1521 E=      -82.1918976157 steps=  228 RMS= 0.63599E-04 Markov E=    -86.42087165     t=      211.3
 GROUPROTATION> Rotating group NH2 by     122.1137586643321     
Qu       1522 E=      -85.8906816257 steps=  227 RMS= 0.70310E-04 Markov E=    -86.42087165     t=      211.4
 GROUPROTATION> Rotating group CH2CH31 by     5.828549395134357     
 GROUPROTATION> Rotating group 2CH2CH3 by    -79.84983973907819     
Qu       1523 E=      -85.8906816257 steps=  284 RMS= 0.66629E-04 Markov E=    -85.89068163     t=      211.6
 GROUPROTATION> Rotating group COO by     139.0566402856753     
 GROUPROTATION> Rotating group AMIDE by    -69.05743777288646     
 GROUPROTATION> Rotating group 2CH2CH3 by     88.52466268250718     
Qu       1524 E=      -85.0871899032 steps=  271 RMS= 0.56147E-04 Markov E=    -85.89068163     t=      211.7
 GROUPROTATION> Rotating group COO by    -29.13645584356109     
 GROUPROTATION> Rotating group NH2 by    -148.9712107399497     
 GROUPROTATION> Rotating group AMIDE by    -98.36391527555458     
 GROUPROTATION> Rotating group CH2CH31 by    -6.164120237051249     
 GROUPROTATION> Rotating group 2CH2CH3 by    -150.8789405650465     
 GROUPROTATION> Rotating group O2CH2CH3 by     5.076047056136268     
Qu       1525 E=      -80.1691353948 steps=  275 RMS= 0.88060E-04 Markov E=    -85.89068163     t=      211.9
 GROUPROTATION> Rotating group COO by    -86.84930565769906     
 GROUPROTATION> Rotating group NH2 by     43.46898909411832     
Qu       1526 E=      -85.8906816057 steps=  225 RMS= 0.38925E-04 Markov E=    -85.89068163     t=      212.0
 GROUPROTATION> Rotating group COO by    -113.9615248111800     
 GROUPROTATION> Rotating group AMIDE by    -150.2627336505886     
 GROUPROTATION> Rotating group O2CH2CH3 by    -31.33006092120154     
Qu       1527 E=      -84.3200068774 steps=  257 RMS= 0.76940E-04 Markov E=    -85.89068161     t=      212.2
 GROUPROTATION> Rotating group NH2 by     79.95084241111928     
Qu       1528 E=      -85.4192326500 steps=  213 RMS= 0.77203E-04 Markov E=    -85.89068161     t=      212.3
 GROUPROTATION> Rotating group COO by    -20.96270857044949     
 GROUPROTATION> Rotating group NH2 by    -36.26341134498749     
 GROUPROTATION> Rotating group CH2CH31 by    -178.0119918106350     
 GROUPROTATION> Rotating group CH2CH32 by     136.8636769318508     
 GROUPROTATION> Rotating group 2CH2CH3 by    -48.33490512106268     
Qu       1529 E=      -84.0218404521 steps=  218 RMS= 0.67618E-04 Markov E=    -85.89068161     t=      212.4
 GROUPROTATION> Rotating group NH2 by    -136.2934639590047     
 GROUPROTATION> Rotating group O2CH2CH3 by     55.27706934749932     
Qu       1530 E=      -86.4208717433 steps=  248 RMS= 0.63448E-04 Markov E=    -85.89068161     t=      212.6
 GROUPROTATION> Rotating group COO by    -30.78632401203777     
 GROUPROTATION> Rotating group NH2 by     124.5795027447708     
 GROUPROTATION> Rotating group CH2CH32 by    -14.39252385404069     
Qu       1531 E=      -85.8906816253 steps=  230 RMS= 0.65729E-04 Markov E=    -86.42087174     t=      212.7
 GROUPROTATION> Rotating group COO by     16.88273864263135     
 GROUPROTATION> Rotating group NH2 by     94.34640549243603     
 GROUPROTATION> Rotating group CH2CH31 by     43.11815478512738     
 GROUPROTATION> Rotating group CH2CH32 by     40.11429625831337     
Qu       1532 E=      -85.4192316994 steps=  225 RMS= 0.93151E-04 Markov E=    -85.89068163     t=      212.8
 GROUPROTATION> Rotating group CH2CH32 by    -76.17108707008889     
Qu       1533 E=      -86.1780253087 steps=  227 RMS= 0.86751E-04 Markov E=    -85.41923170     t=      212.9
 GROUPROTATION> Rotating group NH2 by     152.9585696015401     
Qu       1534 E=      -87.2437630964 steps=  236 RMS= 0.66297E-04 Markov E=    -86.17802531     t=      213.1
Qu       1535 E=      -87.2437630964 steps=    0 RMS= 0.66297E-04 Markov E=    -87.24376310     t=      213.1
 GROUPROTATION> Rotating group COO by     107.3034160881372     
 GROUPROTATION> Rotating group CH2CH32 by    -155.8994820901067     
 GROUPROTATION> Rotating group 2CH2CH3 by     35.18009182695334     
 GROUPROTATION> Rotating group O2CH2CH3 by     46.12834857683291     
Qu       1536 E=      -83.1032362067 steps=  292 RMS= 0.57258E-04 Markov E=    -87.24376310     t=      213.2
 GROUPROTATION> Rotating group COO by     143.4268109114369     
 GROUPROTATION> Rotating group NH2 by     120.9051810211564     
 GROUPROTATION> Rotating group CH2CH31 by     115.3334071056607     
Qu       1537 E=      -85.2832467242 steps=  214 RMS= 0.39954E-04 Markov E=    -83.10323621     t=      213.3
 GROUPROTATION> Rotating group COO by    -152.5350047839420     
 GROUPROTATION> Rotating group NH2 by    -63.96494598699459     
 GROUPROTATION> Rotating group CH2CH32 by     73.56853317828219     
Qu       1538 E=      -85.7175528374 steps=  217 RMS= 0.94093E-04 Markov E=    -85.28324672     t=      213.5
 GROUPROTATION> Rotating group NH2 by     109.1933638322790     
 GROUPROTATION> Rotating group AMIDE by    -65.58082923564436     
 GROUPROTATION> Rotating group CH2CH31 by    -146.5687612955388     
 GROUPROTATION> Rotating group 2CH2CH3 by     127.8180346090097     
 GROUPROTATION> Rotating group O2CH2CH3 by    -31.59898210952745     
Qu       1539 E=      -81.2940843325 steps=  308 RMS= 0.66730E-04 Markov E=    -85.71755284     t=      213.6
 GROUPROTATION> Rotating group AMIDE by     1.154822652531902     
 GROUPROTATION> Rotating group O2CH2CH3 by    -177.1376293357197     
Qu       1540 E=      -84.7127161280 steps=  368 RMS= 0.65724E-04 Markov E=    -85.71755284     t=      213.9
 GROUPROTATION> Rotating group COO by    -82.60505288732691     
 GROUPROTATION> Rotating group NH2 by     147.9402897527706     
Qu       1541 E=      -84.1222105171 steps=  220 RMS= 0.67697E-04 Markov E=    -84.71271613     t=      214.0
 GROUPROTATION> Rotating group COO by    -20.94291695224104     
 GROUPROTATION> Rotating group CH2CH31 by     26.06701643550522     
 GROUPROTATION> Rotating group 2CH2CH3 by     104.8658063528274     
Qu       1542 E=      -82.5011318714 steps=  280 RMS= 0.54298E-04 Markov E=    -84.12221052     t=      214.2
 GROUPROTATION> Rotating group COO by    -43.59766189950209     
 GROUPROTATION> Rotating group NH2 by    -91.82696767572880     
 GROUPROTATION> Rotating group CH2CH31 by     68.32688546407020     
 GROUPROTATION> Rotating group 2CH2CH3 by     121.7520555849725     
 GROUPROTATION> Rotating group O2CH2CH3 by    -119.1631897832512     
Qu       1543 E=      -84.8739600220 steps=  267 RMS= 0.69150E-04 Markov E=    -84.12221052     t=      214.3
 GROUPROTATION> Rotating group COO by    -141.3960943896086     
 GROUPROTATION> Rotating group NH2 by     1.708961929700372     
 GROUPROTATION> Rotating group AMIDE by    -66.24982627498990     
 GROUPROTATION> Rotating group 2CH2CH3 by    -151.0932185849089     
Qu       1544 E=      -85.6991355535 steps=  295 RMS= 0.67178E-04 Markov E=    -84.87396002     t=      214.5
 GROUPROTATION> Rotating group COO by    -168.8455453088490     
 GROUPROTATION> Rotating group NH2 by    -159.9262188860009     
 GROUPROTATION> Rotating group O2CH2CH3 by     17.37221971735181     
Qu       1545 E=      -84.8899808907 steps=  219 RMS= 0.36785E-04 Markov E=    -85.69913555     t=      214.6
 GROUPROTATION> Rotating group NH2 by     101.8252077229285     
Qu       1546 E=      -85.6989035655 steps=  210 RMS= 0.78950E-04 Markov E=    -84.88998089     t=      214.7
 GROUPROTATION> Rotating group COO by    -84.32464564926985     
 GROUPROTATION> Rotating group NH2 by     6.894421425758490     
 GROUPROTATION> Rotating group AMIDE by    -64.51283671921033     
 GROUPROTATION> Rotating group CH2CH31 by     66.72334945881747     
 GROUPROTATION> Rotating group CH2CH32 by    -35.95080069952367     
 GROUPROTATION> Rotating group 2CH2CH3 by    -139.4097132312833     
Qu       1547 E=      -83.5989961045 steps=  320 RMS= 0.68946E-04 Markov E=    -85.69890357     t=      214.9
 GROUPROTATION> Rotating group COO by     115.7299425714316     
 GROUPROTATION> Rotating group O2CH2CH3 by     90.92109974643971     
Qu       1548 E=      -86.4154584245 steps=  262 RMS= 0.73915E-04 Markov E=    -85.69890357     t=      215.0
 GROUPROTATION> Rotating group AMIDE by     84.67324305094321     
 GROUPROTATION> Rotating group CH2CH31 by     32.42200304173868     
 GROUPROTATION> Rotating group 2CH2CH3 by     57.98358576312264     
Qu       1549 E=      -85.7844473249 steps=  261 RMS= 0.43521E-04 Markov E=    -86.41545842     t=      215.2
 GROUPROTATION> Rotating group COO by     100.5448162758224     
 GROUPROTATION> Rotating group NH2 by     94.48598667033156     
 GROUPROTATION> Rotating group CH2CH32 by    -120.0119476097765     
Qu       1550 E=      -85.0864900199 steps=  299 RMS= 0.80429E-04 Markov E=    -85.78444732     t=      215.4
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 NH2 by    -16.58540172158666     
 GROUPROTATION> Rotating group CH2CH31 by    -97.78307243132461     
Qu       1551 E=      -83.5414861352 steps=  216 RMS= 0.22946E-04 Markov E=    -85.78444732     t=      215.5
 GROUPROTATION> Rotating group AMIDE by     96.20552729631186     
 GROUPROTATION> Rotating group CH2CH32 by    -127.7998197773237     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.01598009752078     
Qu       1552 E=      -80.7069265478 steps=  303 RMS= 0.97859E-04 Markov E=    -85.78444732     t=      215.7
 GROUPROTATION> Rotating group COO by     108.2141951018941     
Qu       1553 E=      -85.7809401152 steps=  228 RMS= 0.85137E-04 Markov E=    -85.78444732     t=      215.8
 GROUPROTATION> Rotating group CH2CH31 by    -150.6401472499462     
Qu       1554 E=      -84.0042619210 steps=  267 RMS= 0.84540E-04 Markov E=    -85.78094012     t=      215.9
 GROUPROTATION> Rotating group COO by    -30.28203493436866     
 GROUPROTATION> Rotating group NH2 by    -132.0321469303791     
 GROUPROTATION> Rotating group CH2CH31 by    -13.04912926550847     
 GROUPROTATION> Rotating group 2CH2CH3 by    -145.1137665186282     
Qu       1555 E=      -83.1873673755 steps=  239 RMS= 0.76938E-04 Markov E=    -84.00426192     t=      216.1
 GROUPROTATION> Rotating group COO by    -132.6966123215118     
Qu       1556 E=      -84.0079185819 steps=  225 RMS= 0.59656E-04 Markov E=    -84.00426192     t=      216.2
 GROUPROTATION> Rotating group CH2CH32 by     123.3573958289958     
 GROUPROTATION> Rotating group 2CH2CH3 by     100.9870512951456     
Qu       1557 E=      -81.4861024925 steps=  247 RMS= 0.78101E-04 Markov E=    -84.00791858     t=      216.3
 GROUPROTATION> Rotating group COO by     28.25003181448675     
 GROUPROTATION> Rotating group NH2 by    -51.72183057253569     
 GROUPROTATION> Rotating group AMIDE by     7.679998534197274     
 GROUPROTATION> Rotating group CH2CH32 by    -110.6609886480518     
 GROUPROTATION> Rotating group O2CH2CH3 by     71.14838336191205     
Qu       1558 E=      -85.2833345835 steps=  270 RMS= 0.42622E-04 Markov E=    -84.00791858     t=      216.5
 GROUPROTATION> Rotating group COO by    -65.46935332449544     
 GROUPROTATION> Rotating group AMIDE by     178.0719266906972     
 GROUPROTATION> Rotating group CH2CH31 by     166.5649169934795     
 GROUPROTATION> Rotating group CH2CH32 by     70.46774106426852     
Qu       1559 E=      -84.5154218247 steps=  292 RMS= 0.72266E-04 Markov E=    -85.28333458     t=      216.7
 GROUPROTATION> Rotating group COO by    -60.87797420419857     
 GROUPROTATION> Rotating group NH2 by    -50.23504269986925     
Qu       1560 E=      -84.5154218050 steps=  227 RMS= 0.56070E-04 Markov E=    -84.51542182     t=      216.8
 GROUPROTATION> Rotating group NH2 by     144.4900485100942     
 GROUPROTATION> Rotating group CH2CH32 by     131.2705010118047     
 GROUPROTATION> Rotating group 2CH2CH3 by     131.3845702713306     
Qu       1561 E=      -81.6411598469 steps=  220 RMS= 0.88880E-04 Markov E=    -84.51542181     t=      216.9
 GROUPROTATION> Rotating group COO by    -32.93753882195864     
 GROUPROTATION> Rotating group NH2 by     86.97520135648958     
 GROUPROTATION> Rotating group CH2CH32 by    -118.2251392457979     
 GROUPROTATION> Rotating group O2CH2CH3 by     112.6100891918867     
Qu       1562 E=      -81.9766762681 steps=  250 RMS= 0.63643E-04 Markov E=    -84.51542181     t=      217.0
 GROUPROTATION> Rotating group NH2 by     138.2956872758047     
Qu       1563 E=      -81.1012950156 steps=  178 RMS= 0.94747E-04 Markov E=    -81.97667627     t=      217.1
 GROUPROTATION> Rotating group COO by     63.26449379221147     
 GROUPROTATION> Rotating group O2CH2CH3 by    -96.40111574721259     
Qu       1564 E=      -84.1324699547 steps=  321 RMS= 0.80337E-04 Markov E=    -81.97667627     t=      217.3
 GROUPROTATION> Rotating group NH2 by     113.7474254112314     
 GROUPROTATION> Rotating group CH2CH31 by     31.90533891437990     
 GROUPROTATION> Rotating group CH2CH32 by     101.0897415929418     
Qu       1565 E=      -83.5542599952 steps=  220 RMS= 0.82361E-04 Markov E=    -84.13246995     t=      217.5
 GROUPROTATION> Rotating group AMIDE by    -123.4936607886583     
Qu       1566 E=      -85.6169259196 steps=  247 RMS= 0.58125E-04 Markov E=    -83.55426000     t=      217.6
 GROUPROTATION> Rotating group NH2 by     16.63930831295682     
 GROUPROTATION> Rotating group CH2CH32 by    -67.16999106376257     
Qu       1567 E=      -85.3624684373 steps=  222 RMS= 0.30395E-04 Markov E=    -85.61692592     t=      217.7
 GROUPROTATION> Rotating group AMIDE by    -81.37646140954188     
 GROUPROTATION> Rotating group CH2CH32 by     114.3030722460821     
Qu       1568 E=      -83.5957627065 steps=  278 RMS= 0.45675E-04 Markov E=    -85.36246844     t=      217.9
 GROUPROTATION> Rotating group COO by    -94.62636430662369     
 GROUPROTATION> Rotating group CH2CH32 by     174.4338523828401     
Qu       1569 E=      -83.2782465475 steps=  277 RMS= 0.60227E-04 Markov E=    -83.59576271     t=      218.0
 GROUPROTATION> Rotating group COO by     111.5258539020670     
 GROUPROTATION> Rotating group NH2 by    -134.0035902420908     
 GROUPROTATION> Rotating group CH2CH31 by     52.40011264286112     
Qu       1570 E=      -84.0791060575 steps=  232 RMS= 0.88285E-04 Markov E=    -83.27824655     t=      218.2
 GROUPROTATION> Rotating group NH2 by     150.5767266845369     
 GROUPROTATION> Rotating group AMIDE by     74.15385038433210     
 GROUPROTATION> Rotating group CH2CH31 by     12.87591524057103     
 GROUPROTATION> Rotating group CH2CH32 by    -148.8553675043352     
Qu       1571 E=      -83.5957625635 steps=  247 RMS= 0.95586E-04 Markov E=    -84.07910606     t=      218.3
 GROUPROTATION> Rotating group COO by    -124.3193073695117     
 GROUPROTATION> Rotating group NH2 by    -70.60568909269874     
 GROUPROTATION> Rotating group AMIDE by     40.68170787685641     
 GROUPROTATION> Rotating group CH2CH32 by     77.36380766699020     
Qu       1572 E=      -84.0773458226 steps=  236 RMS= 0.26263E-04 Markov E=    -83.59576256     t=      218.4
 GROUPROTATION> Rotating group COO by     157.7995635509021     
 GROUPROTATION> Rotating group AMIDE by     74.29369949220258     
Qu       1573 E=      -84.0791061401 steps=  239 RMS= 0.86604E-04 Markov E=    -84.07734582     t=      218.6
 GROUPROTATION> Rotating group COO by    -40.52618002119678     
 GROUPROTATION> Rotating group NH2 by    -170.6333492442239     
 GROUPROTATION> Rotating group CH2CH31 by     148.2496644522484     
Qu       1574 E=      -83.3980385322 steps=  218 RMS= 0.86768E-04 Markov E=    -84.07910614     t=      218.7
 GROUPROTATION> Rotating group COO by     158.4650012727465     
 GROUPROTATION> Rotating group NH2 by     4.796947802528386     
 GROUPROTATION> Rotating group AMIDE by     100.4301185103991     
 GROUPROTATION> Rotating group CH2CH31 by     156.5933146482654     
Qu       1575 E=      -85.7573259054 steps=  258 RMS= 0.39453E-04 Markov E=    -83.39803853     t=      218.8
 GROUPROTATION> Rotating group NH2 by    -98.82570294174847     
 GROUPROTATION> Rotating group AMIDE by    -6.969875682802842     
 GROUPROTATION> Rotating group CH2CH31 by     160.5766257134895     
Qu       1576 E=      -84.9798373956 steps=  234 RMS= 0.30359E-04 Markov E=    -85.75732591     t=      219.0
 GROUPROTATION> Rotating group CH2CH32 by     83.02968033627394     
 GROUPROTATION> Rotating group O2CH2CH3 by    -118.9348983322324     
Qu       1577 E=      -84.9214870791 steps=  276 RMS= 0.53191E-04 Markov E=    -84.97983740     t=      219.1
 GROUPROTATION> Rotating group COO by     58.02916536456770     
 GROUPROTATION> Rotating group NH2 by     131.9042605474347     
 GROUPROTATION> Rotating group AMIDE by    -132.1381721949630     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.2964157066097     
Qu       1578 E=      -81.7068521159 steps=  330 RMS= 0.62086E-04 Markov E=    -84.92148708     t=      219.3
 GROUPROTATION> Rotating group CH2CH32 by     43.29002090153569     
 GROUPROTATION> Rotating group 2CH2CH3 by     154.7268494686518     
Qu       1579 E=      -82.7258987029 steps=  299 RMS= 0.37782E-04 Markov E=    -84.92148708     t=      219.5
 GROUPROTATION> Rotating group NH2 by    -86.67750299032321     
 GROUPROTATION> Rotating group AMIDE by    -151.3926102811550     
 GROUPROTATION> Rotating group O2CH2CH3 by     82.23530066007228     
Qu       1580 E=      -81.5408616059 steps=  395 RMS= 0.89883E-04 Markov E=    -82.72589870     t=      219.7
 GROUPROTATION> Rotating group COO by    -64.32231702425129     
Qu       1581 E=      -82.7258986902 steps=  225 RMS= 0.82991E-04 Markov E=    -82.72589870     t=      219.9
 GROUPROTATION> Rotating group AMIDE by     122.3531948385385     
 GROUPROTATION> Rotating group CH2CH31 by     164.7902141981470     
Qu       1582 E=      -79.2782842804 steps=  215 RMS= 0.84646E-04 Markov E=    -82.72589869     t=      220.0
 GROUPROTATION> Rotating group 2CH2CH3 by    -35.37907633730508     
Qu       1583 E=      -82.7258986255 steps=  223 RMS= 0.89246E-04 Markov E=    -82.72589869     t=      220.1
 GROUPROTATION> Rotating group NH2 by    -90.39882602653317     
 GROUPROTATION> Rotating group AMIDE by    -43.64453555846458     
 GROUPROTATION> Rotating group CH2CH31 by     27.33144366196468     
 GROUPROTATION> Rotating group CH2CH32 by    -102.8179814212122     
Qu       1584 E=      -82.9793424110 steps=  214 RMS= 0.66802E-04 Markov E=    -82.72589863     t=      220.2
 GROUPROTATION> Rotating group COO by    -146.7848747384768     
 GROUPROTATION> Rotating group NH2 by     49.46896803118747     
 GROUPROTATION> Rotating group O2CH2CH3 by     13.34916960602179     
Qu       1585 E=      -82.9771428774 steps=  208 RMS= 0.86334E-04 Markov E=    -82.97934241     t=      220.3
 GROUPROTATION> Rotating group COO by    -108.3950329148594     
 GROUPROTATION> Rotating group CH2CH31 by     159.7820222948458     
 GROUPROTATION> Rotating group CH2CH32 by     79.15425260284474     
 GROUPROTATION> Rotating group O2CH2CH3 by    -161.1400990277097     
Qu       1586 E=      -76.4706053465 steps=  212 RMS= 0.82249E-04 Markov E=    -82.97714288     t=      220.5
 GROUPROTATION> Rotating group COO by    -70.69825858332916     
 GROUPROTATION> Rotating group NH2 by    -104.7094039151832     
Qu       1587 E=      -83.7404062088 steps=  216 RMS= 0.56537E-04 Markov E=    -82.97714288     t=      220.6
 GROUPROTATION> Rotating group COO by    -117.0470989506270     
 GROUPROTATION> Rotating group AMIDE by     36.93676354525799     
 GROUPROTATION> Rotating group CH2CH32 by    -137.6194599939739     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.38568549576267     
Qu       1588 E=      -81.5523415737 steps=  317 RMS= 0.69009E-04 Markov E=    -83.74040621     t=      220.8
 GROUPROTATION> Rotating group AMIDE by    -102.4637139914882     
 GROUPROTATION> Rotating group CH2CH31 by    -49.75710269463502     
Qu       1589 E=      -79.1553015299 steps=  228 RMS= 0.60923E-04 Markov E=    -81.55234157     t=      220.9
 GROUPROTATION> Rotating group COO by     109.1247609654772     
 GROUPROTATION> Rotating group NH2 by     159.7375127351276     
 GROUPROTATION> Rotating group CH2CH31 by     112.6443319096469     
 GROUPROTATION> Rotating group CH2CH32 by     148.2946013051337     
 GROUPROTATION> Rotating group O2CH2CH3 by   -0.5321722617827862     
Qu       1590 E=      -81.6858329970 steps=  198 RMS= 0.63007E-04 Markov E=    -79.15530153     t=      221.0
 GROUPROTATION> Rotating group COO by    -28.55661835021186     
 GROUPROTATION> Rotating group AMIDE by     148.2318052206439     
 GROUPROTATION> Rotating group O2CH2CH3 by     174.7458524249293     
Qu       1591 E=      -78.8939696599 steps=  208 RMS= 0.77122E-04 Markov E=    -81.68583300     t=      221.1
 GROUPROTATION> Rotating group COO by    -43.87760073632219     
 GROUPROTATION> Rotating group NH2 by     77.66319139116371     
 GROUPROTATION> Rotating group AMIDE by     138.6737106899060     
 GROUPROTATION> Rotating group CH2CH31 by    -94.69971653621174     
 GROUPROTATION> Rotating group CH2CH32 by     125.0802328228879     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.0197255074571     
Qu       1592 E=      -80.5434025515 steps=  256 RMS= 0.50234E-04 Markov E=    -78.89396966     t=      221.3
 GROUPROTATION> Rotating group NH2 by    -75.16756445332047     
 GROUPROTATION> Rotating group AMIDE by    -28.58936873164358     
 GROUPROTATION> Rotating group CH2CH31 by    -6.187546924585985     
 GROUPROTATION> Rotating group 2CH2CH3 by    -162.8078479632412     
Qu       1593 E=      -83.7446847950 steps=  243 RMS= 0.77051E-04 Markov E=    -80.54340255     t=      221.4
 GROUPROTATION> Rotating group COO by    -131.4960620344064     
 GROUPROTATION> Rotating group NH2 by     77.85826741999837     
 GROUPROTATION> Rotating group CH2CH31 by     26.50207120932160     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.7797092798679     
Qu       1594 E=      -80.5412580146 steps=  230 RMS= 0.29774E-04 Markov E=    -83.74468479     t=      221.5
 GROUPROTATION> Rotating group AMIDE by     108.6111563856934     
 GROUPROTATION> Rotating group O2CH2CH3 by     9.865161604463690     
Qu       1595 E=      -81.7499672069 steps=  239 RMS= 0.49539E-04 Markov E=    -83.74468479     t=      221.7
 GROUPROTATION> Rotating group COO by    -74.12547698077375     
 GROUPROTATION> Rotating group 2CH2CH3 by     22.28463963675511     
Qu       1596 E=      -81.7499672015 steps=  227 RMS= 0.44836E-04 Markov E=    -81.74996721     t=      221.8
 GROUPROTATION> Rotating group COO by    -90.69079073339097     
 GROUPROTATION> Rotating group NH2 by     170.5524519626775     
 GROUPROTATION> Rotating group CH2CH32 by     107.4594511653773     
 GROUPROTATION> Rotating group 2CH2CH3 by     162.0519504964485     
 GROUPROTATION> Rotating group O2CH2CH3 by    -147.5531293673006     
Qu       1597 E=      -80.1501806990 steps=  244 RMS= 0.86762E-04 Markov E=    -81.74996720     t=      221.9
 GROUPROTATION> Rotating group COO by     169.3729468648940     
 GROUPROTATION> Rotating group NH2 by     9.192957667270392     
 GROUPROTATION> Rotating group CH2CH31 by    -70.80521028343090     
 GROUPROTATION> Rotating group CH2CH32 by    -110.7158937596778     
Qu       1598 E=      -83.3007844328 steps=  230 RMS= 0.32277E-04 Markov E=    -81.74996720     t=      222.0
 GROUPROTATION> Rotating group NH2 by    -114.3475121547380     
 GROUPROTATION> Rotating group CH2CH31 by    -169.6615888456464     
 GROUPROTATION> Rotating group 2CH2CH3 by     84.04856700532847     
Qu       1599 E=      -83.3665850830 steps=  328 RMS= 0.74452E-04 Markov E=    -83.30078443     t=      222.2
 GROUPROTATION> Rotating group NH2 by     61.06907734356019     
Qu       1600 E=      -83.1963280878 steps=  226 RMS= 0.20985E-04 Markov E=    -83.36658508     t=      222.4
Acceptance ratio for previous     50 steps=  0.7600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by     84.26915317356610     
 GROUPROTATION> Rotating group AMIDE by     6.718598802320654     
 GROUPROTATION> Rotating group CH2CH32 by     14.60002337056616     
Qu       1601 E=      -82.4177697415 steps=  206 RMS= 0.67300E-04 Markov E=    -83.19632809     t=      222.5
 GROUPROTATION> Rotating group COO by     77.04159840629907     
 GROUPROTATION> Rotating group NH2 by     137.5922843116571     
 GROUPROTATION> Rotating group CH2CH31 by     155.5154913576440     
 GROUPROTATION> Rotating group CH2CH32 by     57.32387849427092     
Qu       1602 E=      -82.0850968189 steps=  237 RMS= 0.75813E-04 Markov E=    -82.41776974     t=      222.7
 GROUPROTATION> Rotating group COO by     113.7597792639651     
 GROUPROTATION> Rotating group CH2CH31 by     160.4189589503586     
Qu       1603 E=      -84.3165145490 steps=  246 RMS= 0.57052E-04 Markov E=    -82.08509682     t=      222.8
 GROUPROTATION> Rotating group NH2 by     73.51186666123183     
 GROUPROTATION> Rotating group AMIDE by    -156.7625372467403     
 GROUPROTATION> Rotating group CH2CH31 by     91.19821283851907     
 GROUPROTATION> Rotating group CH2CH32 by    -170.0415748722855     
 GROUPROTATION> Rotating group O2CH2CH3 by    -122.5179541955340     
Qu       1604 E=      -83.3466123864 steps=  328 RMS= 0.59970E-04 Markov E=    -84.31651455     t=      223.0
 GROUPROTATION> Rotating group NH2 by    -125.4817375665008     
 GROUPROTATION> Rotating group CH2CH31 by     131.3940220414659     
 GROUPROTATION> Rotating group CH2CH32 by     77.92657518098984     
Qu       1605 E=      -86.4409896671 steps=  229 RMS= 0.57632E-04 Markov E=    -83.34661239     t=      223.1
 GROUPROTATION> Rotating group COO by     66.86987343597340     
 GROUPROTATION> Rotating group CH2CH31 by     103.2755482764122     
 GROUPROTATION> Rotating group CH2CH32 by     163.4339648555047     
 GROUPROTATION> Rotating group 2CH2CH3 by     15.05557732255035     
Qu       1606 E=      -85.7121159073 steps=  249 RMS= 0.61635E-04 Markov E=    -86.44098967     t=      223.2
 GROUPROTATION> Rotating group NH2 by    -67.24920092158341     
 GROUPROTATION> Rotating group AMIDE by    -95.12088304856361     
 GROUPROTATION> Rotating group CH2CH31 by     105.8809323587592     
 GROUPROTATION> Rotating group 2CH2CH3 by     107.6874035613945     
Qu       1607 E=      -85.5357156669 steps=  298 RMS= 0.59801E-04 Markov E=    -85.71211591     t=      223.4
 GROUPROTATION> Rotating group COO by     23.37936048560173     
 GROUPROTATION> Rotating group AMIDE by     176.7149311903419     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.2199128256462     
 GROUPROTATION> Rotating group O2CH2CH3 by     38.57740129190775     
Qu       1608 E=      -84.5137118101 steps=  299 RMS= 0.44126E-04 Markov E=    -85.53571567     t=      223.6
 GROUPROTATION> Rotating group O2CH2CH3 by     107.2273018323143     
Qu       1609 E=      -83.4104763949 steps=  243 RMS= 0.75573E-04 Markov E=    -84.51371181     t=      223.7
 GROUPROTATION> Rotating group COO by     39.00646883162822     
 GROUPROTATION> Rotating group NH2 by    -34.70891314303810     
 GROUPROTATION> Rotating group CH2CH31 by    -137.3276239983031     
 GROUPROTATION> Rotating group CH2CH32 by    -133.4419086969185     
 GROUPROTATION> Rotating group 2CH2CH3 by    -44.89925092493360     
 GROUPROTATION> Rotating group O2CH2CH3 by    -148.1394999523194     
Qu       1610 E=      -80.7077881926 steps=  222 RMS= 0.97118E-04 Markov E=    -84.51371181     t=      223.8
 GROUPROTATION> Rotating group NH2 by     40.14583740856466     
 GROUPROTATION> Rotating group CH2CH32 by    -87.83404955064147     
Qu       1611 E=      -85.3251223565 steps=  216 RMS= 0.70628E-04 Markov E=    -84.51371181     t=      224.0
 GROUPROTATION> Rotating group COO by     35.39007174097559     
 GROUPROTATION> Rotating group 2CH2CH3 by    -7.754584198228791     
Qu       1612 E=      -85.3251222409 steps=  203 RMS= 0.89048E-04 Markov E=    -85.32512236     t=      224.1
 GROUPROTATION> Rotating group COO by     131.4082721259309     
 GROUPROTATION> Rotating group NH2 by     88.38441702330432     
 GROUPROTATION> Rotating group CH2CH31 by     1.269066135214345     
 GROUPROTATION> Rotating group CH2CH32 by    -43.14726252796005     
Qu       1613 E=      -85.1458995970 steps=  228 RMS= 0.29199E-04 Markov E=    -85.32512224     t=      224.2
 GROUPROTATION> Rotating group COO by     65.22772761277348     
 GROUPROTATION> Rotating group NH2 by    -24.88184943808548     
 GROUPROTATION> Rotating group CH2CH31 by    -46.72160157238317     
Qu       1614 E=      -85.1458995960 steps=  240 RMS= 0.62470E-04 Markov E=    -85.14589960     t=      224.3
 GROUPROTATION> Rotating group COO by     30.18125334831780     
 GROUPROTATION> Rotating group NH2 by     149.3149024468541     
 GROUPROTATION> Rotating group AMIDE by     157.1529404480299     
 GROUPROTATION> Rotating group 2CH2CH3 by    -5.321348698384273     
Qu       1615 E=      -86.2101749991 steps=  212 RMS= 0.63155E-04 Markov E=    -85.14589960     t=      224.5
 GROUPROTATION> Rotating group CH2CH32 by    -82.59998494641835     
Qu       1616 E=      -82.8585929884 steps=  212 RMS= 0.87493E-04 Markov E=    -86.21017500     t=      224.6
 GROUPROTATION> Rotating group NH2 by    -179.0726093577572     
 GROUPROTATION> Rotating group CH2CH32 by    -170.9325786653073     
Qu       1617 E=      -83.3105387678 steps=  258 RMS= 0.93840E-04 Markov E=    -86.21017500     t=      224.7
 GROUPROTATION> Rotating group COO by     86.74959775953660     
 GROUPROTATION> Rotating group NH2 by     35.28152290219950     
Qu       1618 E=      -86.2101746955 steps=  217 RMS= 0.94307E-04 Markov E=    -86.21017500     t=      224.8
 GROUPROTATION> Rotating group COO by    -168.1144527938055     
 GROUPROTATION> Rotating group NH2 by    -104.7259403549556     
 GROUPROTATION> Rotating group AMIDE by     75.91549402244412     
 GROUPROTATION> Rotating group CH2CH31 by     120.4494001728320     
 GROUPROTATION> Rotating group 2CH2CH3 by     91.00765025123185     
Qu       1619 E=      -85.1132550966 steps=  278 RMS= 0.61459E-04 Markov E=    -86.21017470     t=      225.0
 GROUPROTATION> Rotating group COO by    -156.9574695003602     
 GROUPROTATION> Rotating group NH2 by     164.1718608064917     
Qu       1620 E=      -87.2594825259 steps=  217 RMS= 0.22690E-04 Markov E=    -86.21017470     t=      225.1
 GROUPROTATION> Rotating group AMIDE by    -169.2649842101369     
Qu       1621 E=      -85.3251223396 steps=  208 RMS= 0.41111E-04 Markov E=    -87.25948253     t=      225.2
 GROUPROTATION> Rotating group COO by    -67.32218957924685     
 GROUPROTATION> Rotating group NH2 by    -122.9160391684740     
 GROUPROTATION> Rotating group AMIDE by     139.6471591536969     
 GROUPROTATION> Rotating group CH2CH31 by    -158.9787921789234     
 GROUPROTATION> Rotating group O2CH2CH3 by     75.13366237249977     
Qu       1622 E=      -82.5332808022 steps=  282 RMS= 0.58204E-04 Markov E=    -87.25948253     t=      225.4
 GROUPROTATION> Rotating group COO by    -78.70826794412002     
 GROUPROTATION> Rotating group AMIDE by    -137.8014536839099     
 GROUPROTATION> Rotating group CH2CH32 by     58.62208339915814     
 GROUPROTATION> Rotating group 2CH2CH3 by     25.55227739108763     
Qu       1623 E=      -84.5137117933 steps=  235 RMS= 0.62389E-04 Markov E=    -87.25948253     t=      225.5
 GROUPROTATION> Rotating group COO by    -144.7638080305715     
 GROUPROTATION> Rotating group NH2 by     147.8250798038761     
 GROUPROTATION> Rotating group CH2CH31 by    -94.21960895623758     
Qu       1624 E=      -86.1888140801 steps=  239 RMS= 0.65131E-04 Markov E=    -87.25948253     t=      225.7
 GROUPROTATION> Rotating group COO by    -27.44190235963469     
 GROUPROTATION> Rotating group NH2 by    -38.60928252707655     
 GROUPROTATION> Rotating group CH2CH31 by    -66.38227759140229     
Qu       1625 E=      -86.0469038317 steps=  234 RMS= 0.28054E-04 Markov E=    -86.18881408     t=      225.8
 GROUPROTATION> Rotating group NH2 by     20.81399263155581     
 GROUPROTATION> Rotating group CH2CH31 by     18.72887848005065     
 GROUPROTATION> Rotating group 2CH2CH3 by    -99.51205926891213     
Qu       1626 E=      -82.9982897611 steps=  240 RMS= 0.62084E-04 Markov E=    -86.04690383     t=      225.9
 GROUPROTATION> Rotating group AMIDE by    -67.08245147189025     
 GROUPROTATION> Rotating group CH2CH32 by     94.95005942343239     
Qu       1627 E=      -83.6037340999 steps=  251 RMS= 0.30169E-04 Markov E=    -86.04690383     t=      226.1
 GROUPROTATION> Rotating group COO by    -129.7050340039072     
 GROUPROTATION> Rotating group NH2 by    -77.95060911705123     
 GROUPROTATION> Rotating group CH2CH31 by     80.89020132864054     
 GROUPROTATION> Rotating group CH2CH32 by    -163.4173623893146     
Qu       1628 E=      -85.8131345228 steps=  231 RMS= 0.30905E-04 Markov E=    -86.04690383     t=      226.2
 GROUPROTATION> Rotating group COO by    -87.67396218214341     
 GROUPROTATION> Rotating group NH2 by    -101.4168278839909     
 GROUPROTATION> Rotating group CH2CH31 by    -70.89968325093628     
 GROUPROTATION> Rotating group O2CH2CH3 by    -32.88491624662363     
Qu       1629 E=      -84.9549815400 steps=  267 RMS= 0.77396E-04 Markov E=    -85.81313452     t=      226.3
 GROUPROTATION> Rotating group AMIDE by    -128.7615780434986     
 GROUPROTATION> Rotating group O2CH2CH3 by    -40.99742972659302     
Qu       1630 E=      -82.9416501894 steps=  290 RMS= 0.49215E-04 Markov E=    -84.95498154     t=      226.5
 GROUPROTATION> Rotating group NH2 by     44.85817263105268     
 GROUPROTATION> Rotating group AMIDE by     110.6809071596120     
 GROUPROTATION> Rotating group CH2CH31 by    -94.67480969003334     
 GROUPROTATION> Rotating group O2CH2CH3 by    -166.3411472463663     
Qu       1631 E=      -77.5352660616 steps=  246 RMS= 0.97350E-04 Markov E=    -84.95498154     t=      226.6
 GROUPROTATION> Rotating group COO by    -166.2398952580491     
 GROUPROTATION> Rotating group CH2CH31 by     8.059736992303623     
 GROUPROTATION> Rotating group O2CH2CH3 by    -104.1368170009111     
Qu       1632 E=      -83.6049684738 steps=  233 RMS= 0.77306E-04 Markov E=    -84.95498154     t=      226.8
 GROUPROTATION> Rotating group COO by    -90.27906915856576     
 GROUPROTATION> Rotating group NH2 by    -81.32552526021469     
 GROUPROTATION> Rotating group CH2CH32 by    -22.73421996168720     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.6499405046906     
Qu       1633 E=      -76.8829368845 steps=  225 RMS= 0.85900E-04 Markov E=    -83.60496847     t=      226.9
 GROUPROTATION> Rotating group NH2 by    -158.4394081995023     
 GROUPROTATION> Rotating group O2CH2CH3 by    -137.9568468592339     
Qu       1634 E=      -85.2840932922 steps=  225 RMS= 0.33579E-04 Markov E=    -83.60496847     t=      227.0
 GROUPROTATION> Rotating group NH2 by    -132.1903352314140     
 GROUPROTATION> Rotating group AMIDE by    -110.2346672700881     
Qu       1635 E=      -83.4814659782 steps=  251 RMS= 0.28167E-04 Markov E=    -85.28409329     t=      227.2
 GROUPROTATION> Rotating group COO by     145.2456016156603     
 GROUPROTATION> Rotating group AMIDE by     50.91878875913837     
 GROUPROTATION> Rotating group CH2CH32 by     10.27970996029179     
 GROUPROTATION> Rotating group O2CH2CH3 by    -11.90016691651503     
Qu       1636 E=      -85.2857295948 steps=  243 RMS= 0.44969E-04 Markov E=    -85.28409329     t=      227.3
 GROUPROTATION> Rotating group COO by    -162.1212012423221     
 GROUPROTATION> Rotating group NH2 by     113.0295388401232     
 GROUPROTATION> Rotating group AMIDE by    -59.28879855115968     
 GROUPROTATION> Rotating group CH2CH31 by     101.5045827184783     
 GROUPROTATION> Rotating group 2CH2CH3 by     43.80363718572345     
 GROUPROTATION> Rotating group O2CH2CH3 by    -161.7097658430653     
Qu       1637 E=      -82.2382901437 steps=  232 RMS= 0.65748E-04 Markov E=    -85.28572959     t=      227.4
 GROUPROTATION> Rotating group COO by    -4.979442462311295     
 GROUPROTATION> Rotating group AMIDE by     74.42949723860576     
 GROUPROTATION> Rotating group CH2CH31 by     87.65591842089037     
 GROUPROTATION> Rotating group CH2CH32 by    -110.5538655448124     
Qu       1638 E=      -85.7054737679 steps=  248 RMS= 0.42672E-04 Markov E=    -85.28572959     t=      227.6
 GROUPROTATION> Rotating group COO by    -95.67402611212231     
 GROUPROTATION> Rotating group NH2 by    -162.3908503082367     
 GROUPROTATION> Rotating group CH2CH31 by     21.77567325864640     
 GROUPROTATION> Rotating group O2CH2CH3 by     82.50222369532111     
Qu       1639 E=      -85.8013629231 steps=  258 RMS= 0.55051E-04 Markov E=    -85.70547377     t=      227.7
 GROUPROTATION> Rotating group COO by    -26.96518334988751     
 GROUPROTATION> Rotating group AMIDE by     80.82513136285584     
 GROUPROTATION> Rotating group CH2CH31 by    -134.5262558135858     
 GROUPROTATION> Rotating group CH2CH32 by    -46.69053854716438     
 GROUPROTATION> Rotating group 2CH2CH3 by     78.81349193252993     
Qu       1640 E=      -81.9591173864 steps=  306 RMS= 0.59473E-04 Markov E=    -85.80136292     t=      227.9
 GROUPROTATION> Rotating group COO by    -85.90817698427968     
 GROUPROTATION> Rotating group NH2 by    -46.19983759836177     
 GROUPROTATION> Rotating group AMIDE by     91.44620472160459     
 GROUPROTATION> Rotating group CH2CH31 by    0.3915805285376450     
 GROUPROTATION> Rotating group CH2CH32 by    -109.9674890657780     
 GROUPROTATION> Rotating group 2CH2CH3 by     52.55055573319353     
 GROUPROTATION> Rotating group O2CH2CH3 by    -51.82387230311248     
Qu       1641 E=      -84.8940762539 steps=  264 RMS= 0.66011E-04 Markov E=    -85.80136292     t=      228.0
 GROUPROTATION> Rotating group COO by     42.30722539164054     
 GROUPROTATION> Rotating group CH2CH31 by    -153.0750098222415     
 GROUPROTATION> Rotating group CH2CH32 by     137.3583295898633     
Qu       1642 E=      -84.1437242113 steps=  273 RMS= 0.49189E-04 Markov E=    -84.89407625     t=      228.2
 GROUPROTATION> Rotating group CH2CH31 by    -114.8553706217259     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.55327317756756     
Qu       1643 E=      -85.3302286106 steps=  242 RMS= 0.47505E-04 Markov E=    -84.14372421     t=      228.3
 GROUPROTATION> Rotating group COO by     72.23292816944448     
Qu       1644 E=      -85.3302285922 steps=  216 RMS= 0.58934E-04 Markov E=    -85.33022861     t=      228.4
 GROUPROTATION> Rotating group COO by     173.9713476312272     
 GROUPROTATION> Rotating group NH2 by    -98.79964615575994     
Qu       1645 E=      -84.2675614428 steps=  210 RMS= 0.32084E-04 Markov E=    -85.33022859     t=      228.6
 GROUPROTATION> Rotating group COO by    -142.9582599408778     
 GROUPROTATION> Rotating group AMIDE by     156.7679677066553     
 GROUPROTATION> Rotating group 2CH2CH3 by    -70.23836261003315     
Qu       1646 E=      -83.3989580314 steps=  267 RMS= 0.72010E-04 Markov E=    -85.33022859     t=      228.7
 GROUPROTATION> Rotating group COO by     35.26856200618450     
 GROUPROTATION> Rotating group NH2 by     176.9677699970326     
 GROUPROTATION> Rotating group CH2CH31 by     127.8021228193890     
Qu       1647 E=      -82.8758010909 steps=  235 RMS= 0.61443E-04 Markov E=    -85.33022859     t=      228.8
 GROUPROTATION> Rotating group NH2 by    -148.6239162471173     
 GROUPROTATION> Rotating group AMIDE by     93.74478470187059     
 GROUPROTATION> Rotating group 2CH2CH3 by    -71.16751040022405     
Qu       1648 E=      -84.6344287489 steps=  314 RMS= 0.84202E-04 Markov E=    -85.33022859     t=      229.0
 GROUPROTATION> Rotating group COO by     90.43291857781608     
Qu       1649 E=      -84.6344282478 steps=  237 RMS= 0.96611E-04 Markov E=    -84.63442875     t=      229.2
 GROUPROTATION> Rotating group COO by     101.8810835481750     
 GROUPROTATION> Rotating group NH2 by    -10.58482059944175     
 GROUPROTATION> Rotating group AMIDE by    -129.8414411307893     
 GROUPROTATION> Rotating group CH2CH32 by    -88.68813506889795     
Qu       1650 E=      -82.4432646713 steps=  245 RMS= 0.66258E-04 Markov E=    -84.63442825     t=      229.3
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     96.95300648177347     
 GROUPROTATION> Rotating group NH2 by     4.319855411796834     
 GROUPROTATION> Rotating group CH2CH31 by    -143.3812208384235     
Qu       1651 E=      -85.4175623564 steps=  220 RMS= 0.80525E-04 Markov E=    -84.63442825     t=      229.4
 GROUPROTATION> Rotating group COO by    -99.66212181474596     
 GROUPROTATION> Rotating group CH2CH31 by     13.59026659759694     
 GROUPROTATION> Rotating group 2CH2CH3 by    -41.42966598562236     
Qu       1652 E=      -85.4150941633 steps=  242 RMS= 0.84954E-04 Markov E=    -85.41756236     t=      229.6
 GROUPROTATION> Rotating group COO by     48.67199898089903     
 GROUPROTATION> Rotating group NH2 by     122.6034781757963     
 GROUPROTATION> Rotating group CH2CH31 by    -91.41420979214341     
Qu       1653 E=      -84.1823448490 steps=  233 RMS= 0.62698E-04 Markov E=    -85.41509416     t=      229.7
 GROUPROTATION> Rotating group COO by    -56.10339303621326     
 GROUPROTATION> Rotating group CH2CH31 by    -105.0922343399557     
Qu       1654 E=      -85.5693151246 steps=  243 RMS= 0.16800E-04 Markov E=    -84.18234485     t=      229.8
 GROUPROTATION> Rotating group COO by    -117.0821271372321     
 GROUPROTATION> Rotating group NH2 by     78.93114205807669     
 GROUPROTATION> Rotating group CH2CH32 by    -166.6752741187829     
 GROUPROTATION> Rotating group O2CH2CH3 by     32.67471017494228     
Qu       1655 E=      -84.8642466156 steps=  248 RMS= 0.40686E-04 Markov E=    -85.56931512     t=      230.0
 GROUPROTATION> Rotating group COO by    -151.2294685284308     
 GROUPROTATION> Rotating group NH2 by    -21.48246147181684     
 GROUPROTATION> Rotating group O2CH2CH3 by     85.81751743444546     
Qu       1656 E=      -83.5325802731 steps=  262 RMS= 0.63404E-04 Markov E=    -84.86424662     t=      230.1
 GROUPROTATION> Rotating group COO by     5.436477046197385     
 GROUPROTATION> Rotating group NH2 by     123.0084642462304     
 GROUPROTATION> Rotating group AMIDE by    -127.7275212050908     
 GROUPROTATION> Rotating group O2CH2CH3 by    -106.8946083210000     
Qu       1657 E=      -84.3910175860 steps=  257 RMS= 0.78667E-04 Markov E=    -84.86424662     t=      230.3
 GROUPROTATION> Rotating group NH2 by    -51.69438557834290     
 GROUPROTATION> Rotating group CH2CH31 by     151.8656162454551     
 GROUPROTATION> Rotating group CH2CH32 by     122.7468687550438     
Qu       1658 E=      -81.5071795367 steps=  211 RMS= 0.71474E-04 Markov E=    -84.39101759     t=      230.4
 GROUPROTATION> Rotating group COO by    -79.57148438745249     
 GROUPROTATION> Rotating group CH2CH32 by    -79.60090390797700     
Qu       1659 E=      -81.0377383454 steps=  223 RMS= 0.88981E-04 Markov E=    -84.39101759     t=      230.5
 GROUPROTATION> Rotating group COO by     151.5806292980040     
 GROUPROTATION> Rotating group NH2 by    -49.70826779243725     
 GROUPROTATION> Rotating group AMIDE by    -142.1440677031459     
 GROUPROTATION> Rotating group CH2CH31 by    -50.33979012302185     
 GROUPROTATION> Rotating group O2CH2CH3 by    -118.1209384163183     
Qu       1660 E=      -84.2630569983 steps=  287 RMS= 0.77422E-04 Markov E=    -84.39101759     t=      230.7
 GROUPROTATION> Rotating group COO by    -48.49466970243546     
 GROUPROTATION> Rotating group AMIDE by    -56.96750561174893     
 GROUPROTATION> Rotating group CH2CH31 by     130.3394074585585     
 GROUPROTATION> Rotating group 2CH2CH3 by    -157.6655308083807     
Qu       1661 E=      -78.0643944003 steps=  201 RMS= 0.55730E-04 Markov E=    -84.26305700     t=      230.8
 GROUPROTATION> Rotating group COO by     42.76527496306439     
 GROUPROTATION> Rotating group CH2CH32 by     42.70849552569113     
Qu       1662 E=      -84.2630567451 steps=  219 RMS= 0.70998E-04 Markov E=    -84.26305700     t=      230.9
 GROUPROTATION> Rotating group COO by    -70.90117867066226     
 GROUPROTATION> Rotating group AMIDE by     108.9477639890296     
 GROUPROTATION> Rotating group CH2CH31 by     61.29506145159225     
Qu       1663 E=      -80.6939267951 steps=  330 RMS= 0.68210E-04 Markov E=    -84.26305675     t=      231.1
 GROUPROTATION> Rotating group COO by    -118.6114981275546     
 GROUPROTATION> Rotating group NH2 by    -71.00877231393565     
 GROUPROTATION> Rotating group AMIDE by     22.30386017771712     
 GROUPROTATION> Rotating group CH2CH31 by     80.43924937328350     
Qu       1664 E=      -84.1571302500 steps=  229 RMS= 0.88937E-04 Markov E=    -84.26305675     t=      231.2
Qu       1665 E=      -84.1571302500 steps=    0 RMS= 0.88937E-04 Markov E=    -84.15713025     t=      231.2
 GROUPROTATION> Rotating group COO by    -142.7007724132245     
 GROUPROTATION> Rotating group NH2 by     88.38109330857178     
 GROUPROTATION> Rotating group AMIDE by    -69.29358597230387     
Qu       1666 E=      -83.7187845946 steps=  249 RMS= 0.70815E-04 Markov E=    -84.15713025     t=      231.4
 GROUPROTATION> Rotating group COO by     119.2347971147021     
 GROUPROTATION> Rotating group NH2 by     47.51124786324807     
 GROUPROTATION> Rotating group AMIDE by    -90.62057807157603     
 GROUPROTATION> Rotating group CH2CH31 by     144.1114038686665     
 GROUPROTATION> Rotating group O2CH2CH3 by    -6.204876127571088     
Qu       1667 E=      -80.7408024857 steps=  251 RMS= 0.75539E-04 Markov E=    -83.71878459     t=      231.5
 GROUPROTATION> Rotating group COO by     120.3322388706980     
 GROUPROTATION> Rotating group NH2 by     22.37952626057864     
 GROUPROTATION> Rotating group AMIDE by     45.79089649286337     
 GROUPROTATION> Rotating group CH2CH32 by    -6.329889357722642     
Qu       1668 E=      -80.7428843744 steps=  224 RMS= 0.49334E-04 Markov E=    -80.74080249     t=      231.6
 GROUPROTATION> Rotating group COO by     97.32401041060416     
 GROUPROTATION> Rotating group AMIDE by     86.62993583646981     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.6542291256044     
 GROUPROTATION> Rotating group O2CH2CH3 by    -45.72688958924383     
Qu       1669 E=      -83.4276340843 steps=  296 RMS= 0.97701E-04 Markov E=    -80.74288437     t=      231.8
 GROUPROTATION> Rotating group COO by    -169.7835525854222     
 GROUPROTATION> Rotating group NH2 by    -30.06727418033999     
 GROUPROTATION> Rotating group AMIDE by     104.8771967347407     
 GROUPROTATION> Rotating group 2CH2CH3 by    -145.9912148826261     
Qu       1670 E=      -77.7992864928 steps=  306 RMS= 0.69069E-04 Markov E=    -83.42763408     t=      232.0
 GROUPROTATION> Rotating group COO by     178.5905961730438     
 GROUPROTATION> Rotating group CH2CH31 by     44.05360830730695     
 GROUPROTATION> Rotating group 2CH2CH3 by    -7.358989227649717     
Qu       1671 E=      -83.2375265682 steps=  218 RMS= 0.42755E-04 Markov E=    -83.42763408     t=      232.1
 GROUPROTATION> Rotating group COO by     108.2025134789404     
 GROUPROTATION> Rotating group NH2 by     159.4532530575252     
 GROUPROTATION> Rotating group AMIDE by    -108.2574559502616     
 GROUPROTATION> Rotating group CH2CH31 by     159.0080801803010     
 GROUPROTATION> Rotating group O2CH2CH3 by     16.61243000989325     
Qu       1672 E=      -81.9657777643 steps=  224 RMS= 0.64035E-04 Markov E=    -83.23752657     t=      232.2
 GROUPROTATION> Rotating group COO by     88.80430753908172     
 GROUPROTATION> Rotating group AMIDE by     92.24447386961758     
 GROUPROTATION> Rotating group CH2CH32 by    -25.54216391991902     
Qu       1673 E=      -83.8596865416 steps=  248 RMS= 0.82275E-04 Markov E=    -81.96577776     t=      232.4
 GROUPROTATION> Rotating group NH2 by     128.8732401537598     
Qu       1674 E=      -83.6251280140 steps=  197 RMS= 0.81864E-04 Markov E=    -83.85968654     t=      232.5
 GROUPROTATION> Rotating group NH2 by    -78.84922448598130     
 GROUPROTATION> Rotating group CH2CH32 by     91.34988590823880     
Qu       1675 E=      -81.8049278319 steps=  223 RMS= 0.80594E-04 Markov E=    -83.62512801     t=      232.6
 GROUPROTATION> Rotating group CH2CH31 by    -7.859174888060520     
 GROUPROTATION> Rotating group 2CH2CH3 by     29.85710020728551     
Qu       1676 E=      -83.6251280543 steps=  205 RMS= 0.83550E-04 Markov E=    -83.62512801     t=      232.7
 GROUPROTATION> Rotating group 2CH2CH3 by    -133.3299360857687     
Qu       1677 E=      -76.1420204704 steps=  222 RMS= 0.38603E-04 Markov E=    -83.62512805     t=      232.8
 GROUPROTATION> Rotating group COO by     151.4156549913709     
 GROUPROTATION> Rotating group NH2 by    -144.3937816697504     
 GROUPROTATION> Rotating group CH2CH31 by    -8.223020038794857     
 GROUPROTATION> Rotating group O2CH2CH3 by    -133.5734377036987     
Qu       1678 E=      -85.1297739743 steps=  230 RMS= 0.92007E-04 Markov E=    -83.62512805     t=      233.0
 GROUPROTATION> Rotating group COO by    -27.45458238941022     
 GROUPROTATION> Rotating group CH2CH31 by    -119.9160082288451     
 GROUPROTATION> Rotating group CH2CH32 by    -49.03979558702154     
 GROUPROTATION> Rotating group 2CH2CH3 by    -156.6904710393683     
Qu       1679 E=      -83.1758847073 steps=  384 RMS= 0.78628E-04 Markov E=    -85.12977397     t=      233.2
 GROUPROTATION> Rotating group COO by     7.860358610618574     
 GROUPROTATION> Rotating group NH2 by     86.88430837230054     
 GROUPROTATION> Rotating group 2CH2CH3 by     96.28994805694039     
 GROUPROTATION> Rotating group O2CH2CH3 by     22.09512082295898     
Qu       1680 E=      -83.5921235325 steps=  256 RMS= 0.58051E-04 Markov E=    -83.17588471     t=      233.3
 GROUPROTATION> Rotating group NH2 by     125.7744824749042     
 GROUPROTATION> Rotating group AMIDE by    -161.5799690103175     
 GROUPROTATION> Rotating group 2CH2CH3 by    -171.3409526784082     
 GROUPROTATION> Rotating group O2CH2CH3 by     5.396976252645143     
Qu       1681 E=      -78.3867038679 steps=  228 RMS= 0.43088E-04 Markov E=    -83.59212353     t=      233.4
 GROUPROTATION> Rotating group NH2 by    -15.58616822903137     
 GROUPROTATION> Rotating group CH2CH31 by     13.52750732068211     
 GROUPROTATION> Rotating group CH2CH32 by     55.47540857055387     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.30348271905774     
Qu       1682 E=      -83.5921235326 steps=  262 RMS= 0.57160E-04 Markov E=    -83.59212353     t=      233.6
 GROUPROTATION> Rotating group COO by    -19.81957052187281     
 GROUPROTATION> Rotating group NH2 by    -104.4859190871133     
 GROUPROTATION> Rotating group AMIDE by     104.8425412369771     
Qu       1683 E=      -82.2812284660 steps=  245 RMS= 0.72119E-04 Markov E=    -83.59212353     t=      233.7
 GROUPROTATION> Rotating group COO by    -131.1061840290535     
Qu       1684 E=      -82.2834818274 steps=  218 RMS= 0.29073E-04 Markov E=    -82.28122847     t=      233.9
 GROUPROTATION> Rotating group AMIDE by    -112.2273147544993     
 GROUPROTATION> Rotating group CH2CH32 by     113.4946210570143     
 GROUPROTATION> Rotating group 2CH2CH3 by     143.7285912008819     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.98435027288867     
Qu       1685 E=      -85.3195936299 steps=  284 RMS= 0.72077E-04 Markov E=    -82.28348183     t=      234.0
 GROUPROTATION> Rotating group NH2 by     176.9657193140482     
 GROUPROTATION> Rotating group CH2CH31 by     108.3564352946962     
 GROUPROTATION> Rotating group CH2CH32 by    -126.0514583847997     
 GROUPROTATION> Rotating group 2CH2CH3 by     126.6969872543104     
Qu       1686 E=      -83.6523813943 steps=  240 RMS= 0.49450E-04 Markov E=    -85.31959363     t=      234.1
 GROUPROTATION> Rotating group COO by     55.41418921264407     
 GROUPROTATION> Rotating group NH2 by     46.59355518456117     
 GROUPROTATION> Rotating group 2CH2CH3 by    -124.7579028596081     
Qu       1687 E=      -86.4778444910 steps=  244 RMS= 0.39727E-04 Markov E=    -83.65238139     t=      234.3
 GROUPROTATION> Rotating group NH2 by     103.1904313848320     
 GROUPROTATION> Rotating group CH2CH31 by    -37.71819755567495     
 GROUPROTATION> Rotating group 2CH2CH3 by     28.87809699397834     
Qu       1688 E=      -85.7451791827 steps=  228 RMS= 0.47749E-04 Markov E=    -86.47784449     t=      234.4
 GROUPROTATION> Rotating group NH2 by     29.77048203646624     
Qu       1689 E=      -85.7451790080 steps=  208 RMS= 0.67087E-04 Markov E=    -85.74517918     t=      234.5
 GROUPROTATION> Rotating group COO by    -123.5203242634068     
 GROUPROTATION> Rotating group AMIDE by    -30.13549045765083     
 GROUPROTATION> Rotating group CH2CH31 by     131.8998578274341     
Qu       1690 E=      -85.1297739762 steps=  244 RMS= 0.12631E-04 Markov E=    -85.74517901     t=      234.7
 GROUPROTATION> Rotating group COO by     73.58182546749416     
 GROUPROTATION> Rotating group NH2 by     71.23368051260498     
 GROUPROTATION> Rotating group AMIDE by     154.1554510940167     
 GROUPROTATION> Rotating group CH2CH31 by    -139.8555289057337     
 GROUPROTATION> Rotating group CH2CH32 by     141.7844723119130     
 GROUPROTATION> Rotating group O2CH2CH3 by    -152.6231328113874     
Qu       1691 E=      -79.9592255111 steps=  220 RMS= 0.68581E-04 Markov E=    -85.12977398     t=      234.8
 GROUPROTATION> Rotating group NH2 by     175.5226735352078     
 GROUPROTATION> Rotating group CH2CH32 by    -2.212033602426384     
 GROUPROTATION> Rotating group 2CH2CH3 by    -82.08719492203872     
Qu       1692 E=      -85.4537182111 steps=  278 RMS= 0.88212E-04 Markov E=    -85.12977398     t=      234.9
 GROUPROTATION> Rotating group COO by    -1.693643847917841     
 GROUPROTATION> Rotating group NH2 by     10.55633911832399     
 GROUPROTATION> Rotating group AMIDE by    -152.7782536031577     
 GROUPROTATION> Rotating group 2CH2CH3 by    -50.85421218239436     
Qu       1693 E=      -83.5802193660 steps=  264 RMS= 0.86954E-04 Markov E=    -85.45371821     t=      235.1
 GROUPROTATION> Rotating group COO by    -152.4343870917189     
 GROUPROTATION> Rotating group NH2 by     111.0039344714535     
 GROUPROTATION> Rotating group 2CH2CH3 by     42.51547196261662     
 GROUPROTATION> Rotating group O2CH2CH3 by    -66.92042802659005     
Qu       1694 E=      -84.5433375738 steps=  254 RMS= 0.83584E-04 Markov E=    -83.58021937     t=      235.2
 GROUPROTATION> Rotating group COO by    -31.24518843758124     
 GROUPROTATION> Rotating group CH2CH31 by     84.77655535055577     
 GROUPROTATION> Rotating group O2CH2CH3 by    -10.79863182491211     
Qu       1695 E=      -82.1376075584 steps=  226 RMS= 0.90308E-04 Markov E=    -84.54333757     t=      235.4
 GROUPROTATION> Rotating group COO by     94.14605496577151     
 GROUPROTATION> Rotating group NH2 by     129.0225322362843     
 GROUPROTATION> Rotating group CH2CH31 by    -82.43369988134663     
 GROUPROTATION> Rotating group 2CH2CH3 by     81.62200074013595     
Qu       1696 E=      -84.1899170324 steps=  262 RMS= 0.79444E-04 Markov E=    -84.54333757     t=      235.5
 GROUPROTATION> Rotating group COO by     112.2668664445832     
 GROUPROTATION> Rotating group AMIDE by    -29.08070393252086     
 GROUPROTATION> Rotating group CH2CH31 by     167.7867213438432     
Qu       1697 E=      -83.2670356016 steps=  235 RMS= 0.86068E-04 Markov E=    -84.18991703     t=      235.6
 GROUPROTATION> Rotating group COO by     14.90876280184511     
 GROUPROTATION> Rotating group NH2 by    -170.5612814087817     
 GROUPROTATION> Rotating group AMIDE by     77.79365719692505     
 GROUPROTATION> Rotating group CH2CH32 by     105.9386152620755     
 GROUPROTATION> Rotating group 2CH2CH3 by    -170.8981743833834     
Qu       1698 E=      -82.5082426675 steps=  287 RMS= 0.42340E-04 Markov E=    -84.18991703     t=      235.8
 GROUPROTATION> Rotating group COO by     28.17470992679855     
 GROUPROTATION> Rotating group CH2CH31 by     103.3695129055042     
Qu       1699 E=      -83.2645489685 steps=  224 RMS= 0.37757E-04 Markov E=    -84.18991703     t=      235.9
 GROUPROTATION> Rotating group COO by     40.63682710275955     
 GROUPROTATION> Rotating group NH2 by     45.04540550974136     
 GROUPROTATION> Rotating group AMIDE by     28.07809098147381     
 GROUPROTATION> Rotating group CH2CH32 by     69.95818704615355     
 GROUPROTATION> Rotating group 2CH2CH3 by    -56.73008891662457     
Qu       1700 E=      -80.8280098617 steps=  284 RMS= 0.93167E-04 Markov E=    -83.26454897     t=      236.1
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     104.3426939138646     
 GROUPROTATION> Rotating group NH2 by     92.46068652655110     
 GROUPROTATION> Rotating group CH2CH32 by     50.62251163356533     
Qu       1701 E=      -82.4870361952 steps=  246 RMS= 0.56760E-04 Markov E=    -83.26454897     t=      236.2
 GROUPROTATION> Rotating group COO by     16.93496076490778     
 GROUPROTATION> Rotating group CH2CH32 by    -4.787654137659505     
Qu       1702 E=      -82.4870361742 steps=  205 RMS= 0.40378E-04 Markov E=    -82.48703620     t=      236.4
 GROUPROTATION> Rotating group NH2 by     111.1502724793502     
 GROUPROTATION> Rotating group AMIDE by     107.4998939439544     
 GROUPROTATION> Rotating group O2CH2CH3 by    -161.1012151256877     
Qu       1703 E=      -82.9910506443 steps=  240 RMS= 0.94485E-04 Markov E=    -82.48703617     t=      236.5
 GROUPROTATION> Rotating group NH2 by     105.9048752329853     
 GROUPROTATION> Rotating group CH2CH31 by     75.26406436885155     
Qu       1704 E=      -78.9420727005 steps=  242 RMS= 0.26194E-04 Markov E=    -82.99105064     t=      236.6
 GROUPROTATION> Rotating group COO by     39.84353563572832     
 GROUPROTATION> Rotating group NH2 by     27.81287094758568     
 GROUPROTATION> Rotating group O2CH2CH3 by     51.05453094701800     
Qu       1705 E=      -86.4658473022 steps=  270 RMS= 0.85117E-04 Markov E=    -82.99105064     t=      236.8
 GROUPROTATION> Rotating group COO by    -178.3931699469015     
 GROUPROTATION> Rotating group NH2 by    -89.36839671637226     
 GROUPROTATION> Rotating group AMIDE by    -51.23606596970970     
 GROUPROTATION> Rotating group CH2CH31 by     83.57572602848884     
Qu       1706 E=      -83.2195690468 steps=  295 RMS= 0.73753E-04 Markov E=    -86.46584730     t=      237.0
 GROUPROTATION> Rotating group COO by     164.4699988495321     
 GROUPROTATION> Rotating group AMIDE by    -141.0642417254114     
 GROUPROTATION> Rotating group CH2CH31 by     15.47324747926401     
Qu       1707 E=      -84.5408423253 steps=  211 RMS= 0.83401E-04 Markov E=    -86.46584730     t=      237.1
Qu       1708 E=      -84.5408423253 steps=    0 RMS= 0.83401E-04 Markov E=    -84.54084233     t=      237.1
 GROUPROTATION> Rotating group NH2 by     75.47431030760680     
 GROUPROTATION> Rotating group CH2CH32 by     176.3720495513875     
 GROUPROTATION> Rotating group 2CH2CH3 by    -46.12984569959472     
Qu       1709 E=      -81.8242202147 steps=  259 RMS= 0.44241E-04 Markov E=    -84.54084233     t=      237.2
 GROUPROTATION> Rotating group COO by     22.89003079502301     
 GROUPROTATION> Rotating group NH2 by    -138.2735994518982     
Qu       1710 E=      -83.5802193152 steps=  201 RMS= 0.93702E-04 Markov E=    -84.54084233     t=      237.3
 GROUPROTATION> Rotating group COO by    -76.19450474189176     
 GROUPROTATION> Rotating group NH2 by    -67.00659478890840     
 GROUPROTATION> Rotating group AMIDE by     171.8115165359857     
 GROUPROTATION> Rotating group CH2CH31 by    -23.38628993035689     
 GROUPROTATION> Rotating group CH2CH32 by     137.7409770245000     
 GROUPROTATION> Rotating group 2CH2CH3 by    -144.4596757142449     
Qu       1711 E=      -75.0819631099 steps=  298 RMS= 0.87639E-04 Markov E=    -84.54084233     t=      237.5
 GROUPROTATION> Rotating group AMIDE by     129.8612045887089     
 GROUPROTATION> Rotating group CH2CH31 by    -118.3475996902384     
 GROUPROTATION> Rotating group CH2CH32 by    -129.5400936298120     
Qu       1712 E=      -86.5983560731 steps=  227 RMS= 0.45129E-04 Markov E=    -84.54084233     t=      237.6
 GROUPROTATION> Rotating group COO by    -57.28245671142616     
 GROUPROTATION> Rotating group NH2 by     127.0764514540217     
 GROUPROTATION> Rotating group AMIDE by     71.11173281545567     
 GROUPROTATION> Rotating group CH2CH32 by    -146.0588494761906     
Qu       1713 E=      -85.4272304368 steps=  220 RMS= 0.89778E-04 Markov E=    -86.59835607     t=      237.7
 GROUPROTATION> Rotating group COO by    -63.05226024462530     
 GROUPROTATION> Rotating group AMIDE by     75.95138026124989     
 GROUPROTATION> Rotating group CH2CH31 by     128.3571142306199     
Qu       1714 E=      -87.2898161682 steps=  267 RMS= 0.97558E-04 Markov E=    -86.59835607     t=      237.9
 GROUPROTATION> Rotating group COO by     106.2251769137832     
 GROUPROTATION> Rotating group NH2 by     102.6508627431316     
 GROUPROTATION> Rotating group CH2CH32 by     92.57597235239925     
Qu       1715 E=      -85.9337473352 steps=  250 RMS= 0.70640E-04 Markov E=    -87.28981617     t=      238.0
 GROUPROTATION> Rotating group NH2 by    -110.4012014689280     
 GROUPROTATION> Rotating group CH2CH31 by    -135.1685727227952     
Qu       1716 E=      -85.7453480780 steps=  221 RMS= 0.82856E-04 Markov E=    -85.93374734     t=      238.2
 GROUPROTATION> Rotating group COO by     106.4886692192651     
 GROUPROTATION> Rotating group NH2 by     61.66511436169457     
 GROUPROTATION> Rotating group AMIDE by    -4.224837464858116     
 GROUPROTATION> Rotating group CH2CH31 by     39.43382530106387     
 GROUPROTATION> Rotating group CH2CH32 by    -127.5436675769678     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.9832542724913     
Qu       1717 E=      -82.7430436508 steps=  249 RMS= 0.44243E-04 Markov E=    -85.74534808     t=      238.3
 GROUPROTATION> Rotating group COO by     94.60479829297354     
 GROUPROTATION> Rotating group NH2 by     2.401177574318232     
 GROUPROTATION> Rotating group AMIDE by    -98.90470723828496     
 GROUPROTATION> Rotating group CH2CH31 by     55.24027608451647     
Qu       1718 E=      -85.7390487398 steps=  279 RMS= 0.72867E-04 Markov E=    -85.74534808     t=      238.5
 GROUPROTATION> Rotating group COO by    -37.35723070435535     
 GROUPROTATION> Rotating group NH2 by    -121.3048014881152     
 GROUPROTATION> Rotating group AMIDE by    -41.85022106187184     
 GROUPROTATION> Rotating group CH2CH31 by     139.4341242093461     
 GROUPROTATION> Rotating group CH2CH32 by     40.35604806100189     
 GROUPROTATION> Rotating group 2CH2CH3 by    -168.3656316392806     
Qu       1719 E=      -81.2950846950 steps=  278 RMS= 0.61838E-04 Markov E=    -85.73904874     t=      238.6
 GROUPROTATION> Rotating group COO by    -20.64100704646314     
 GROUPROTATION> Rotating group 2CH2CH3 by     123.7562119990125     
 GROUPROTATION> Rotating group O2CH2CH3 by    -125.0708247384974     
Qu       1720 E=      -80.7208499401 steps=  205 RMS= 0.49638E-04 Markov E=    -85.73904874     t=      238.7
 GROUPROTATION> Rotating group COO by    -30.57126662967326     
 GROUPROTATION> Rotating group NH2 by    -3.122479274202714     
 GROUPROTATION> Rotating group CH2CH31 by    -161.1740474250339     
 GROUPROTATION> Rotating group O2CH2CH3 by    -151.7647166510822     
Qu       1721 E=      -83.4271873978 steps=  225 RMS= 0.94989E-04 Markov E=    -85.73904874     t=      238.9
Qu       1722 E=      -85.7390487398 steps=    0 RMS= 0.72867E-04 Markov E=    -85.73904874     t=      238.9
 GROUPROTATION> Rotating group COO by     174.1843981288451     
 GROUPROTATION> Rotating group AMIDE by     25.42405351151283     
 GROUPROTATION> Rotating group CH2CH32 by     51.79895543912231     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.24533168616549     
Qu       1723 E=      -86.4778444900 steps=  290 RMS= 0.74017E-04 Markov E=    -85.73904874     t=      239.0
 GROUPROTATION> Rotating group CH2CH32 by    -16.07584549640988     
 GROUPROTATION> Rotating group 2CH2CH3 by     29.03386726545533     
 GROUPROTATION> Rotating group O2CH2CH3 by     164.9088447328975     
Qu       1724 E=      -82.9795082261 steps=  242 RMS= 0.92144E-04 Markov E=    -86.47784449     t=      239.2
 GROUPROTATION> Rotating group COO by     54.25677185480012     
 GROUPROTATION> Rotating group NH2 by    -94.10330251847805     
 GROUPROTATION> Rotating group AMIDE by    -59.55440957059523     
 GROUPROTATION> Rotating group CH2CH32 by     86.89340578523735     
Qu       1725 E=      -85.6711834114 steps=  230 RMS= 0.59086E-04 Markov E=    -86.47784449     t=      239.3
 GROUPROTATION> Rotating group COO by     58.45543186389003     
Qu       1726 E=      -86.4778444456 steps=  220 RMS= 0.33220E-04 Markov E=    -86.47784449     t=      239.4
 GROUPROTATION> Rotating group COO by    -135.2161274395321     
 GROUPROTATION> Rotating group NH2 by     24.78483639400407     
 GROUPROTATION> Rotating group AMIDE by    -25.89951572575071     
 GROUPROTATION> Rotating group O2CH2CH3 by    -153.4801085377788     
Qu       1727 E=      -82.9789853616 steps=  227 RMS= 0.74385E-04 Markov E=    -86.47784445     t=      239.5
 GROUPROTATION> Rotating group COO by     152.6606863811216     
 GROUPROTATION> Rotating group CH2CH31 by    -84.70183971316386     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.3703049885212     
Qu       1728 E=      -80.7756466805 steps=  232 RMS= 0.59066E-04 Markov E=    -86.47784445     t=      239.7
 GROUPROTATION> Rotating group COO by     48.58255510661288     
Qu       1729 E=      -86.4778440785 steps=  211 RMS= 0.93246E-04 Markov E=    -86.47784445     t=      239.8
 GROUPROTATION> Rotating group COO by     110.3465360786167     
 GROUPROTATION> Rotating group CH2CH31 by    -146.6758823508388     
 GROUPROTATION> Rotating group CH2CH32 by     52.30744564717411     
Qu       1730 E=      -84.1823446133 steps=  272 RMS= 0.91507E-04 Markov E=    -86.47784408     t=      239.9
 GROUPROTATION> Rotating group NH2 by     41.84894131871271     
 GROUPROTATION> Rotating group CH2CH32 by    -23.34885439710199     
Qu       1731 E=      -84.1823443918 steps=  211 RMS= 0.85398E-04 Markov E=    -84.18234461     t=      240.0
 GROUPROTATION> Rotating group COO by    -88.16390172638506     
 GROUPROTATION> Rotating group NH2 by     145.8906688538995     
 GROUPROTATION> Rotating group AMIDE by    -84.06887015256599     
 GROUPROTATION> Rotating group CH2CH31 by    -145.7162604930669     
 GROUPROTATION> Rotating group CH2CH32 by     67.19817849048769     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.42463066200676     
Qu       1732 E=      -83.3463256595 steps=  313 RMS= 0.91858E-04 Markov E=    -84.18234439     t=      240.2
 GROUPROTATION> Rotating group COO by    -76.38786583043978     
 GROUPROTATION> Rotating group NH2 by    -107.1382790240780     
 GROUPROTATION> Rotating group CH2CH32 by     108.7054195008919     
 GROUPROTATION> Rotating group 2CH2CH3 by    -148.2593120010543     
Qu       1733 E=      -84.9800778710 steps=  256 RMS= 0.77698E-04 Markov E=    -84.18234439     t=      240.4
 GROUPROTATION> Rotating group COO by     23.68718503256673     
 GROUPROTATION> Rotating group NH2 by     42.92953457641636     
 GROUPROTATION> Rotating group AMIDE by     108.2653620131130     
Qu       1734 E=      -82.9611908417 steps=  237 RMS= 0.74444E-04 Markov E=    -84.98007787     t=      240.5
 GROUPROTATION> Rotating group COO by     15.27977526239518     
 GROUPROTATION> Rotating group NH2 by     52.34311231257035     
 GROUPROTATION> Rotating group AMIDE by    -159.4931231474869     
Qu       1735 E=      -82.9611908871 steps=  235 RMS= 0.10623E-04 Markov E=    -84.98007787     t=      240.6
 GROUPROTATION> Rotating group NH2 by    -118.5613443117503     
 GROUPROTATION> Rotating group CH2CH32 by     9.328168238517955     
Qu       1736 E=      -85.4156114768 steps=  206 RMS= 0.92476E-04 Markov E=    -84.98007787     t=      240.7
 GROUPROTATION> Rotating group NH2 by     40.73771644181432     
 GROUPROTATION> Rotating group CH2CH31 by    -68.30764837676028     
 GROUPROTATION> Rotating group CH2CH32 by    -65.12687563799135     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.35622102301975     
Qu       1737 E=      -85.9314358042 steps=  249 RMS= 0.53094E-04 Markov E=    -85.41561148     t=      240.9
 GROUPROTATION> Rotating group NH2 by     60.51797338140818     
Qu       1738 E=      -85.9314352675 steps=  224 RMS= 0.97735E-04 Markov E=    -85.93143580     t=      241.0
 GROUPROTATION> Rotating group NH2 by    -141.9998801641014     
 GROUPROTATION> Rotating group CH2CH31 by    -129.1312710566186     
 GROUPROTATION> Rotating group O2CH2CH3 by     73.06405117468026     
Qu       1739 E=      -86.4745661372 steps=  291 RMS= 0.55035E-04 Markov E=    -85.93143527     t=      241.2
 GROUPROTATION> Rotating group COO by     93.72910203431097     
 GROUPROTATION> Rotating group NH2 by     158.5866091280917     
 GROUPROTATION> Rotating group AMIDE by     47.64976840468797     
 GROUPROTATION> Rotating group CH2CH32 by     151.3362721282062     
 GROUPROTATION> Rotating group 2CH2CH3 by     9.527462464248160     
Qu       1740 E=      -86.0252753927 steps=  245 RMS= 0.53288E-04 Markov E=    -86.47456614     t=      241.3
 GROUPROTATION> Rotating group COO by     137.5438083649527     
 GROUPROTATION> Rotating group NH2 by     119.8966578500841     
 GROUPROTATION> Rotating group CH2CH32 by    -131.9959218450987     
 GROUPROTATION> Rotating group 2CH2CH3 by     18.00619856989874     
 GROUPROTATION> Rotating group O2CH2CH3 by    -54.69264304058191     
Qu       1741 E=      -85.4150941624 steps=  253 RMS= 0.74840E-04 Markov E=    -86.02527539     t=      241.5
 GROUPROTATION> Rotating group CH2CH31 by     3.685070729342463     
 GROUPROTATION> Rotating group CH2CH32 by     77.50416097984272     
Qu       1742 E=      -85.1534410114 steps=  222 RMS= 0.26736E-04 Markov E=    -86.02527539     t=      241.6
 GROUPROTATION> Rotating group COO by    -20.58762013892651     
 GROUPROTATION> Rotating group NH2 by    -62.38390461364398     
 GROUPROTATION> Rotating group AMIDE by    -132.9483917407940     
 GROUPROTATION> Rotating group CH2CH32 by    -26.76572952155185     
 GROUPROTATION> Rotating group O2CH2CH3 by    -123.9094110988862     
Qu       1743 E=      -84.3744449373 steps=  257 RMS= 0.28737E-04 Markov E=    -85.15344101     t=      241.7
 GROUPROTATION> Rotating group COO by    -66.33831459080443     
 GROUPROTATION> Rotating group AMIDE by    -38.78753196800613     
 GROUPROTATION> Rotating group CH2CH31 by    -63.98920483619494     
 GROUPROTATION> Rotating group CH2CH32 by    -80.65092839121442     
Qu       1744 E=      -85.3195934503 steps=  243 RMS= 0.77045E-04 Markov E=    -85.15344101     t=      241.9
 GROUPROTATION> Rotating group COO by     101.5153275850128     
 GROUPROTATION> Rotating group CH2CH31 by     51.79875551284845     
 GROUPROTATION> Rotating group O2CH2CH3 by     123.5903758199257     
Qu       1745 E=      -83.8685851422 steps=  251 RMS= 0.53067E-04 Markov E=    -85.31959345     t=      242.0
 GROUPROTATION> Rotating group COO by     115.8609089465656     
 GROUPROTATION> Rotating group NH2 by    -52.43167929033774     
 GROUPROTATION> Rotating group AMIDE by    -108.0538219095114     
Qu       1746 E=      -83.5108173902 steps=  248 RMS= 0.75951E-04 Markov E=    -85.31959345     t=      242.1
 GROUPROTATION> Rotating group COO by    -29.47464772305939     
 GROUPROTATION> Rotating group CH2CH31 by     69.72487110239688     
 GROUPROTATION> Rotating group CH2CH32 by    -129.8621260001626     
Qu       1747 E=      -85.7451791803 steps=  229 RMS= 0.72864E-04 Markov E=    -85.31959345     t=      242.3
 GROUPROTATION> Rotating group COO by    -129.1848948976167     
 GROUPROTATION> Rotating group NH2 by     6.455706560835281     
Qu       1748 E=      -85.7421428755 steps=  228 RMS= 0.58553E-04 Markov E=    -85.74517918     t=      242.4
 GROUPROTATION> Rotating group COO by     172.5108505817090     
 GROUPROTATION> Rotating group AMIDE by    -139.7018244052158     
 GROUPROTATION> Rotating group CH2CH31 by     21.72467594428298     
 GROUPROTATION> Rotating group 2CH2CH3 by     130.0932952141678     
 GROUPROTATION> Rotating group O2CH2CH3 by    -175.3982794017572     
Qu       1749 E=      -76.0434024578 steps=  233 RMS= 0.99071E-04 Markov E=    -85.74214288     t=      242.5
 GROUPROTATION> Rotating group COO by     69.54800467552091     
 GROUPROTATION> Rotating group CH2CH32 by     85.31929958837706     
 GROUPROTATION> Rotating group 2CH2CH3 by    -73.26057342030893     
Qu       1750 E=      -85.4272306330 steps=  285 RMS= 0.84458E-04 Markov E=    -85.74214288     t=      242.7
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 NH2 by     173.7268945416641     
 GROUPROTATION> Rotating group CH2CH32 by    -34.33379572678037     
Qu       1751 E=      -85.0073121169 steps=  210 RMS= 0.74881E-04 Markov E=    -85.42723063     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=      -86.0252753915 steps=  323 RMS= 0.68206E-04 Markov E=    -85.00731212     t=      243.0
 GROUPROTATION> Rotating group COO by     142.9235548420588     
 GROUPROTATION> Rotating group AMIDE by     65.79384130011526     
 GROUPROTATION> Rotating group CH2CH31 by     162.9507965685360     
 GROUPROTATION> Rotating group CH2CH32 by    -120.6244938011112     
Qu       1753 E=      -85.1297736538 steps=  226 RMS= 0.88699E-04 Markov E=    -86.02527539     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=      -85.5270961156 steps=  251 RMS= 0.32966E-04 Markov E=    -85.12977365     t=      243.2
 GROUPROTATION> Rotating group COO by     106.2058748287247     
 GROUPROTATION> Rotating group CH2CH32 by     17.55002589033015     
Qu       1755 E=      -85.5292401061 steps=  220 RMS= 0.47961E-04 Markov E=    -85.52709612     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=      -83.4034141217 steps=  222 RMS= 0.77185E-04 Markov E=    -85.52924011     t=      243.5
 GROUPROTATION> Rotating group COO by     162.0122276290247     
 GROUPROTATION> Rotating group NH2 by    -116.9739896745130     
 GROUPROTATION> Rotating group AMIDE by    -85.78226300951907     
 GROUPROTATION> Rotating group O2CH2CH3 by    -29.33402276893067     
Qu       1757 E=      -82.4025847798 steps=  265 RMS= 0.91542E-04 Markov E=    -83.40341412     t=      243.6
 GROUPROTATION> Rotating group COO by    -17.59163286879582     
 GROUPROTATION> Rotating group NH2 by     37.55966853359553     
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.70188167773135     
Qu       1758 E=      -83.4034142872 steps=  212 RMS= 0.23735E-04 Markov E=    -83.40341412     t=      243.8
 GROUPROTATION> Rotating group NH2 by     119.2539586508294     
 GROUPROTATION> Rotating group 2CH2CH3 by     40.09421376421193     
Qu       1759 E=      -83.2320327803 steps=  241 RMS= 0.76759E-04 Markov E=    -83.40341429     t=      243.9
 GROUPROTATION> Rotating group 2CH2CH3 by    -26.61878684446740     
Qu       1760 E=      -83.2320327587 steps=  210 RMS= 0.59622E-04 Markov E=    -83.23203278     t=      244.0
 GROUPROTATION> Rotating group COO by     64.90462861032869     
 GROUPROTATION> Rotating group NH2 by    -144.4229704752637     
 GROUPROTATION> Rotating group 2CH2CH3 by     112.1218324056552     
Qu       1761 E=      -80.1613643840 steps=  250 RMS= 0.74294E-04 Markov E=    -83.23203276     t=      244.1
 GROUPROTATION> Rotating group NH2 by    -106.7770724275727     
Qu       1762 E=      -83.4034139953 steps=  191 RMS= 0.99997E-04 Markov E=    -83.23203276     t=      244.3
 GROUPROTATION> Rotating group CH2CH31 by    -144.5380409269042     
 GROUPROTATION> Rotating group 2CH2CH3 by    -21.87078214378473     
Qu       1763 E=      -84.2346682643 steps=  225 RMS= 0.54613E-04 Markov E=    -83.40341400     t=      244.4
 GROUPROTATION> Rotating group NH2 by    -163.6647502107865     
 GROUPROTATION> Rotating group CH2CH31 by     39.21822156060699     
Qu       1764 E=      -83.2917448919 steps=  219 RMS= 0.85310E-04 Markov E=    -84.23466826     t=      244.5
 GROUPROTATION> Rotating group COO by    -83.63618111356682     
 GROUPROTATION> Rotating group AMIDE by    -119.3521772844421     
 GROUPROTATION> Rotating group CH2CH31 by     49.06476777826038     
Qu       1765 E=      -85.0044651224 steps=  277 RMS= 0.95301E-04 Markov E=    -83.29174489     t=      244.7
 GROUPROTATION> Rotating group NH2 by     103.7596675870226     
 GROUPROTATION> Rotating group AMIDE by    -167.0228852764585     
Qu       1766 E=      -84.2346682686 steps=  195 RMS= 0.33867E-04 Markov E=    -85.00446512     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=      -83.2670356031 steps=  260 RMS= 0.82715E-04 Markov E=    -84.23466827     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=      -84.2346683146 steps=  272 RMS= 0.81686E-04 Markov E=    -84.23466827     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=      -83.4387038528 steps=  269 RMS= 0.73496E-04 Markov E=    -84.23466831     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=      -81.8242202135 steps=  286 RMS= 0.85104E-04 Markov E=    -83.43870385     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=      -86.4666367029 steps=  251 RMS= 0.28243E-04 Markov E=    -83.43870385     t=      245.5
 GROUPROTATION> Rotating group CH2CH31 by     109.3945275244266     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.7951222955552     
Qu       1772 E=      -83.7545342028 steps=  266 RMS= 0.60206E-04 Markov E=    -86.46663670     t=      245.7
Qu       1773 E=      -86.4666367029 steps=    0 RMS= 0.28243E-04 Markov E=    -86.46663670     t=      245.7
 GROUPROTATION> Rotating group COO by     117.0791956676717     
 GROUPROTATION> Rotating group NH2 by     141.0350506095645     
 GROUPROTATION> Rotating group CH2CH31 by    -99.97594977359341     
 GROUPROTATION> Rotating group CH2CH32 by     69.48009564148636     
Qu       1774 E=      -85.9337473356 steps=  229 RMS= 0.66612E-04 Markov E=    -86.46663670     t=      245.8
 GROUPROTATION> Rotating group COO by    -66.24440600301546     
 GROUPROTATION> Rotating group CH2CH32 by    -83.38644890141244     
Qu       1775 E=      -86.7041364130 steps=  226 RMS= 0.13098E-04 Markov E=    -85.93374734     t=      245.9
 GROUPROTATION> Rotating group NH2 by    -120.2616066056495     
 GROUPROTATION> Rotating group AMIDE by     32.30129935548898     
 GROUPROTATION> Rotating group CH2CH32 by     90.76096916575423     
 GROUPROTATION> Rotating group O2CH2CH3 by    -23.79115006680649     
Qu       1776 E=      -86.4658473036 steps=  258 RMS= 0.61436E-04 Markov E=    -86.70413641     t=      246.1
 GROUPROTATION> Rotating group COO by    -31.87086201441596     
 GROUPROTATION> Rotating group NH2 by    -54.16642810680898     
 GROUPROTATION> Rotating group O2CH2CH3 by    -53.24162753701838     
Qu       1777 E=      -86.4658473037 steps=  269 RMS= 0.55235E-04 Markov E=    -86.46584730     t=      246.2
 GROUPROTATION> Rotating group NH2 by     25.65729765061837     
 GROUPROTATION> Rotating group AMIDE by    -99.98081472411816     
Qu       1778 E=      -84.5433377402 steps=  246 RMS= 0.76399E-04 Markov E=    -86.46584730     t=      246.4
Qu       1779 E=      -86.4658473037 steps=    0 RMS= 0.55235E-04 Markov E=    -86.46584730     t=      246.4
 GROUPROTATION> Rotating group 2CH2CH3 by     179.3071037990981     
Qu       1780 E=      -85.5721270566 steps=  312 RMS= 0.52574E-04 Markov E=    -86.46584730     t=      246.5
 GROUPROTATION> Rotating group NH2 by    -171.4051018886426     
 GROUPROTATION> Rotating group CH2CH31 by     115.7039520433461     
 GROUPROTATION> Rotating group CH2CH32 by    -132.5537359739186     
Qu       1781 E=      -84.7341658877 steps=  229 RMS= 0.86559E-04 Markov E=    -85.57212706     t=      246.7
 GROUPROTATION> Rotating group COO by     146.7724986258499     
 GROUPROTATION> Rotating group AMIDE by    -144.4381055906528     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.2135405496826     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.8849277780359     
Qu       1782 E=      -80.9040043416 steps=  330 RMS= 0.87367E-04 Markov E=    -84.73416589     t=      246.9
 GROUPROTATION> Rotating group NH2 by    -21.83948606104684     
 GROUPROTATION> Rotating group AMIDE by     78.05304522545013     
 GROUPROTATION> Rotating group CH2CH32 by    -109.7000753207739     
Qu       1783 E=      -84.8015689239 steps=  258 RMS= 0.68512E-04 Markov E=    -84.73416589     t=      247.0
 GROUPROTATION> Rotating group NH2 by     2.369083542981265     
Qu       1784 E=      -84.8015688304 steps=  172 RMS= 0.80212E-04 Markov E=    -84.80156892     t=      247.1
 GROUPROTATION> Rotating group NH2 by    -172.0124765127778     
 GROUPROTATION> Rotating group CH2CH32 by    -44.27871291531053     
Qu       1785 E=      -85.2857295944 steps=  223 RMS= 0.93471E-04 Markov E=    -84.80156883     t=      247.2
 GROUPROTATION> Rotating group COO by     6.356941896965216     
Qu       1786 E=      -85.2857295474 steps=  187 RMS= 0.74858E-04 Markov E=    -85.28572959     t=      247.3
 GROUPROTATION> Rotating group COO by    -174.5366023878750     
 GROUPROTATION> Rotating group NH2 by    -130.8844707326978     
 GROUPROTATION> Rotating group AMIDE by     88.40014748108830     
 GROUPROTATION> Rotating group 2CH2CH3 by    -31.57027901157699     
Qu       1787 E=      -83.5108173937 steps=  270 RMS= 0.90895E-04 Markov E=    -85.28572955     t=      247.5
 GROUPROTATION> Rotating group AMIDE by     160.9813704715275     
Qu       1788 E=      -83.3101330436 steps=  213 RMS= 0.98891E-04 Markov E=    -85.28572955     t=      247.6
 GROUPROTATION> Rotating group COO by     16.19674895564985     
 GROUPROTATION> Rotating group NH2 by    -19.98160113905909     
 GROUPROTATION> Rotating group CH2CH31 by     90.28375801218671     
 GROUPROTATION> Rotating group O2CH2CH3 by    -159.4911111074613     
Qu       1789 E=      -82.4560028814 steps=  218 RMS= 0.15437E-04 Markov E=    -85.28572955     t=      247.7
 GROUPROTATION> Rotating group COO by    -8.370519951211403     
 GROUPROTATION> Rotating group NH2 by     40.10317803208960     
 GROUPROTATION> Rotating group CH2CH31 by    -119.4061360189369     
 GROUPROTATION> Rotating group O2CH2CH3 by    -69.25908971817714     
Qu       1790 E=      -83.3536137019 steps=  310 RMS= 0.38926E-04 Markov E=    -85.28572955     t=      247.9
 GROUPROTATION> Rotating group O2CH2CH3 by     165.1669265455297     
Qu       1791 E=      -80.8280948013 steps=  227 RMS= 0.91743E-04 Markov E=    -83.35361370     t=      248.0
 GROUPROTATION> Rotating group NH2 by     161.0337493165937     
 GROUPROTATION> Rotating group AMIDE by    -128.0534190421788     
 GROUPROTATION> Rotating group CH2CH31 by     171.3143924388836     
 GROUPROTATION> Rotating group CH2CH32 by     67.55395354984651     
Qu       1792 E=      -79.7926433809 steps=  192 RMS= 0.43665E-04 Markov E=    -80.82809480     t=      248.1
 GROUPROTATION> Rotating group NH2 by    -103.1399425408856     
 GROUPROTATION> Rotating group AMIDE by    -158.0862199008164     
 GROUPROTATION> Rotating group CH2CH31 by    -96.87167767737623     
 GROUPROTATION> Rotating group CH2CH32 by    -30.11892480340428     
Qu       1793 E=      -79.6040012976 steps=  234 RMS= 0.61416E-04 Markov E=    -80.82809480     t=      248.3
 GROUPROTATION> Rotating group COO by    -26.18205743271345     
 GROUPROTATION> Rotating group CH2CH31 by    -159.7080460284913     
Qu       1794 E=      -82.1681532014 steps=  196 RMS= 0.81019E-04 Markov E=    -80.82809480     t=      248.4
 GROUPROTATION> Rotating group COO by    -82.52303468211495     
 GROUPROTATION> Rotating group NH2 by     76.59414138978897     
 GROUPROTATION> Rotating group CH2CH32 by     56.69544990328870     
 GROUPROTATION> Rotating group 2CH2CH3 by     7.590820892201258     
 GROUPROTATION> Rotating group O2CH2CH3 by     15.83680535011147     
Qu       1795 E=      -83.6039843398 steps=  327 RMS= 0.43320E-04 Markov E=    -82.16815320     t=      248.6
 GROUPROTATION> Rotating group NH2 by     107.9250204025279     
 GROUPROTATION> Rotating group CH2CH32 by     65.01181640803138     
 GROUPROTATION> Rotating group O2CH2CH3 by     84.06778891293308     
Qu       1796 E=      -86.4894037391 steps=  269 RMS= 0.33528E-04 Markov E=    -83.60398434     t=      248.7
 GROUPROTATION> Rotating group COO by    -178.8435314595334     
 GROUPROTATION> Rotating group NH2 by     169.2346328089142     
 GROUPROTATION> Rotating group AMIDE by     134.0336450662826     
 GROUPROTATION> Rotating group CH2CH31 by    -174.8762443006206     
 GROUPROTATION> Rotating group O2CH2CH3 by     154.7238984985658     
Qu       1797 E=      -82.2298916683 steps=  296 RMS= 0.83017E-04 Markov E=    -86.48940374     t=      248.9
 GROUPROTATION> Rotating group COO by     169.2569530433905     
 GROUPROTATION> Rotating group AMIDE by     29.90311819704125     
 GROUPROTATION> Rotating group CH2CH31 by     179.5394285703579     
 GROUPROTATION> Rotating group CH2CH32 by    -147.3463909414337     
Qu       1798 E=      -83.7436986418 steps=  225 RMS= 0.50806E-04 Markov E=    -86.48940374     t=      249.0
 GROUPROTATION> Rotating group NH2 by    -59.19197460771273     
 GROUPROTATION> Rotating group AMIDE by     107.7863680272216     
 GROUPROTATION> Rotating group CH2CH32 by     54.86120461789137     
Qu       1799 E=      -82.8683784843 steps=  279 RMS= 0.35834E-04 Markov E=    -83.74369864     t=      249.2
 GROUPROTATION> Rotating group COO by     109.4548219838794     
 GROUPROTATION> Rotating group NH2 by     178.8735862068790     
 GROUPROTATION> Rotating group CH2CH31 by     144.3210715311871     
 GROUPROTATION> Rotating group CH2CH32 by    -115.2009754922672     
Qu       1800 E=      -83.9595351369 steps=  229 RMS= 0.75632E-04 Markov E=    -82.86837848     t=      249.3
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    -164.7951217203355     
 GROUPROTATION> Rotating group NH2 by     34.60302174094620     
Qu       1801 E=      -83.9572764034 steps=  211 RMS= 0.68314E-04 Markov E=    -83.95953514     t=      249.4
 GROUPROTATION> Rotating group COO by    -120.6723708591998     
 GROUPROTATION> Rotating group AMIDE by     15.55431024012213     
 GROUPROTATION> Rotating group CH2CH31 by     138.0185358732403     
 GROUPROTATION> Rotating group CH2CH32 by     145.8781326276559     
 GROUPROTATION> Rotating group O2CH2CH3 by    -67.71177815853483     
Qu       1802 E=      -83.3050648293 steps=  266 RMS= 0.49651E-04 Markov E=    -83.95727640     t=      249.6
 GROUPROTATION> Rotating group NH2 by     21.37258239315463     
 GROUPROTATION> Rotating group CH2CH31 by    -56.11653075493248     
Qu       1803 E=      -85.3903507909 steps=  229 RMS= 0.99975E-04 Markov E=    -83.30506483     t=      249.7
 GROUPROTATION> Rotating group COO by     5.340264391735037     
 GROUPROTATION> Rotating group AMIDE by     68.61593370743843     
 GROUPROTATION> Rotating group CH2CH32 by     53.85190284774716     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.01720634871709     
 GROUPROTATION> Rotating group O2CH2CH3 by     123.6433338913620     
Qu       1804 E=      -86.0252753922 steps=  316 RMS= 0.75660E-04 Markov E=    -85.39035079     t=      249.9
 GROUPROTATION> Rotating group COO by    -98.60458590285896     
 GROUPROTATION> Rotating group CH2CH31 by     160.0725686410961     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.9895373875422     
Qu       1805 E=      -81.9851972743 steps=  234 RMS= 0.84989E-04 Markov E=    -86.02527539     t=      250.0
 GROUPROTATION> Rotating group COO by    -101.2194209459206     
 GROUPROTATION> Rotating group NH2 by     108.0592368114325     
 GROUPROTATION> Rotating group AMIDE by    -62.30655914277259     
Qu       1806 E=      -85.6703903509 steps=  236 RMS= 0.57844E-04 Markov E=    -86.02527539     t=      250.2
 GROUPROTATION> Rotating group CH2CH32 by     149.2861763241392     
 GROUPROTATION> Rotating group 2CH2CH3 by    -89.91193415708686     
Qu       1807 E=      -84.9317153552 steps=  299 RMS= 0.47690E-04 Markov E=    -85.67039035     t=      250.3
 GROUPROTATION> Rotating group COO by    -106.1283258425255     
 GROUPROTATION> Rotating group NH2 by     92.96338825108111     
 GROUPROTATION> Rotating group CH2CH32 by    -37.96995768657586     
 GROUPROTATION> Rotating group 2CH2CH3 by     103.6594845314113     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.4287252197285     
Qu       1808 E=      -82.9795082252 steps=  277 RMS= 0.99943E-04 Markov E=    -84.93171536     t=      250.5
 GROUPROTATION> Rotating group COO by    -113.6885671623818     
 GROUPROTATION> Rotating group CH2CH32 by     58.77747056515198     
Qu       1809 E=      -84.9311656271 steps=  227 RMS= 0.40052E-04 Markov E=    -84.93171536     t=      250.6
 GROUPROTATION> Rotating group COO by     131.7123906176996     
 GROUPROTATION> Rotating group CH2CH31 by    -107.7922885822546     
Qu       1810 E=      -83.2195690466 steps=  242 RMS= 0.57812E-04 Markov E=    -84.93116563     t=      250.8
 GROUPROTATION> Rotating group CH2CH31 by    -84.81089411882695     
Qu       1811 E=      -83.5936585475 steps=  229 RMS= 0.63504E-04 Markov E=    -84.93116563     t=      250.9
 GROUPROTATION> Rotating group NH2 by    -23.96876321596997     
 GROUPROTATION> Rotating group AMIDE by    -4.354176822697751     
Qu       1812 E=      -84.9311654505 steps=  197 RMS= 0.84896E-04 Markov E=    -84.93116563     t=      251.0
 GROUPROTATION> Rotating group COO by    -89.94752956950590     
 GROUPROTATION> Rotating group NH2 by     157.2974749410801     
 GROUPROTATION> Rotating group AMIDE by    -170.8114799897322     
Qu       1813 E=      -83.6408910011 steps=  234 RMS= 0.96313E-04 Markov E=    -84.93116545     t=      251.1
 GROUPROTATION> Rotating group CH2CH32 by    -159.7016795441273     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.07220311116586     
 GROUPROTATION> Rotating group O2CH2CH3 by     22.92873618761528     
Qu       1814 E=      -84.1511383010 steps=  265 RMS= 0.33405E-04 Markov E=    -84.93116545     t=      251.3
 GROUPROTATION> Rotating group CH2CH31 by    -17.04755332200170     
 GROUPROTATION> Rotating group 2CH2CH3 by     143.4408436374630     
 GROUPROTATION> Rotating group O2CH2CH3 by    -44.04197793123330     
Qu       1815 E=      -84.7341658875 steps=  270 RMS= 0.63133E-04 Markov E=    -84.15113830     t=      251.4
 GROUPROTATION> Rotating group NH2 by    -31.22445940505832     
 GROUPROTATION> Rotating group AMIDE by     63.04332318828475     
 GROUPROTATION> Rotating group O2CH2CH3 by    -61.12427405060520     
Qu       1816 E=      -85.6511575127 steps=  271 RMS= 0.38450E-04 Markov E=    -84.73416589     t=      251.6
 GROUPROTATION> Rotating group COO by    -151.7578067634434     
 GROUPROTATION> Rotating group AMIDE by     104.3931737604742     
 GROUPROTATION> Rotating group 2CH2CH3 by     170.5930994232118     
 GROUPROTATION> Rotating group O2CH2CH3 by    -159.9749651397015     
Qu       1817 E=      -75.6912127289 steps=  265 RMS= 0.66231E-04 Markov E=    -85.65115751     t=      251.7
 GROUPROTATION> Rotating group NH2 by     35.72896552271986     
 GROUPROTATION> Rotating group AMIDE by     1.834426343471472     
Qu       1818 E=      -85.6511575097 steps=  216 RMS= 0.15044E-04 Markov E=    -85.65115751     t=      251.8
 GROUPROTATION> Rotating group COO by    -79.37574478353071     
 GROUPROTATION> Rotating group CH2CH31 by     163.4708977093371     
Qu       1819 E=      -86.2146981267 steps=  256 RMS= 0.88044E-04 Markov E=    -85.65115751     t=      252.0
 GROUPROTATION> Rotating group COO by     80.87489563081272     
 GROUPROTATION> Rotating group NH2 by    -40.54116352581805     
 GROUPROTATION> Rotating group AMIDE by    -18.34438550503493     
 GROUPROTATION> Rotating group 2CH2CH3 by     121.5371025750198     
Qu       1820 E=      -84.4735519863 steps=  269 RMS= 0.94086E-04 Markov E=    -86.21469813     t=      252.1
 GROUPROTATION> Rotating group NH2 by    -143.0321100418907     
 GROUPROTATION> Rotating group CH2CH31 by    -19.59716499688968     
Qu       1821 E=      -84.8642464745 steps=  211 RMS= 0.59204E-04 Markov E=    -84.47355199     t=      252.3
 GROUPROTATION> Rotating group CH2CH32 by     54.09481468343618     
 GROUPROTATION> Rotating group 2CH2CH3 by    -55.15729495726439     
Qu       1822 E=      -85.9337473363 steps=  277 RMS= 0.44462E-04 Markov E=    -84.86424647     t=      252.4
 GROUPROTATION> Rotating group COO by     1.066143523769938     
 GROUPROTATION> Rotating group NH2 by    -160.3950722479759     
 GROUPROTATION> Rotating group AMIDE by    -34.15140952732988     
 GROUPROTATION> Rotating group 2CH2CH3 by     91.12197263030325     
Qu       1823 E=      -85.5721270550 steps=  265 RMS= 0.86374E-04 Markov E=    -85.93374734     t=      252.6
 GROUPROTATION> Rotating group COO by     50.68027219012016     
 GROUPROTATION> Rotating group O2CH2CH3 by    -165.1388176295776     
Qu       1824 E=      -82.9910506451 steps=  228 RMS= 0.67080E-04 Markov E=    -85.57212706     t=      252.7
 GROUPROTATION> Rotating group CH2CH32 by     113.1638765964549     
Qu       1825 E=      -83.1584976852 steps=  275 RMS= 0.97674E-04 Markov E=    -85.57212706     t=      252.8
 GROUPROTATION> Rotating group NH2 by    -158.6710953020602     
 GROUPROTATION> Rotating group AMIDE by    -128.3287429240729     
Qu       1826 E=      -82.4870361685 steps=  222 RMS= 0.75375E-04 Markov E=    -85.57212706     t=      253.0
 GROUPROTATION> Rotating group COO by    -81.53212046314219     
 GROUPROTATION> Rotating group CH2CH32 by    -14.97147366983471     
Qu       1827 E=      -82.4870361968 steps=  237 RMS= 0.19889E-04 Markov E=    -82.48703617     t=      253.1
 GROUPROTATION> Rotating group NH2 by     174.7714770713036     
Qu       1828 E=      -83.4397962247 steps=  215 RMS= 0.29926E-04 Markov E=    -82.48703620     t=      253.2
 GROUPROTATION> Rotating group COO by     107.0123464357700     
 GROUPROTATION> Rotating group NH2 by     172.6580594573799     
 GROUPROTATION> Rotating group AMIDE by     11.18268404442226     
Qu       1829 E=      -83.2645489663 steps=  220 RMS= 0.57621E-04 Markov E=    -83.43979622     t=      253.3
 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=      -83.4397962247 steps=  281 RMS= 0.41122E-04 Markov E=    -83.43979622     t=      253.5
 GROUPROTATION> Rotating group COO by    -35.11590885744058     
 GROUPROTATION> Rotating group NH2 by     97.83077201006785     
Qu       1831 E=      -83.2670351669 steps=  198 RMS= 0.99950E-04 Markov E=    -83.43979622     t=      253.6
 GROUPROTATION> Rotating group COO by     21.06869759088823     
 GROUPROTATION> Rotating group NH2 by     149.9454828945632     
Qu       1832 E=      -82.4870359383 steps=  208 RMS= 0.99996E-04 Markov E=    -83.26703517     t=      253.7
 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=      -79.3662243755 steps=  266 RMS= 0.92258E-04 Markov E=    -82.48703594     t=      253.9
 GROUPROTATION> Rotating group NH2 by     96.16852079529185     
Qu       1834 E=      -83.4397958960 steps=  202 RMS= 0.92113E-04 Markov E=    -82.48703594     t=      254.0
 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=      -83.4371323394 steps=  277 RMS= 0.77394E-04 Markov E=    -83.43979590     t=      254.1
 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=      -82.4451987540 steps=  271 RMS= 0.78100E-04 Markov E=    -83.43713234     t=      254.3
 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=      -83.5820419706 steps=  244 RMS= 0.36760E-04 Markov E=    -82.44519875     t=      254.4
 GROUPROTATION> Rotating group COO by     129.4136526418992     
 GROUPROTATION> Rotating group NH2 by     83.86817057362359     
 GROUPROTATION> Rotating group CH2CH31 by     83.33861513872280     
Qu       1838 E=      -82.1357312135 steps=  234 RMS= 0.62042E-04 Markov E=    -83.58204197     t=      254.6
 GROUPROTATION> Rotating group COO by    -159.7547504423545     
 GROUPROTATION> Rotating group NH2 by    -40.12479107603367     
Qu       1839 E=      -82.1376071091 steps=  205 RMS= 0.86749E-04 Markov E=    -82.13573121     t=      254.7
 GROUPROTATION> Rotating group COO by     54.09698061427598     
 GROUPROTATION> Rotating group AMIDE by    -124.6745876625148     
 GROUPROTATION> Rotating group CH2CH31 by     3.641871184195576     
Qu       1840 E=      -84.0153767353 steps=  243 RMS= 0.38105E-04 Markov E=    -82.13760711     t=      254.8
Qu       1841 E=      -84.0153767353 steps=    0 RMS= 0.38105E-04 Markov E=    -84.01537674     t=      254.8
 GROUPROTATION> Rotating group COO by    -175.7622868334617     
 GROUPROTATION> Rotating group NH2 by     46.61092603212294     
 GROUPROTATION> Rotating group AMIDE by     109.3750509989184     
Qu       1842 E=      -82.1357311552 steps=  240 RMS= 0.87372E-04 Markov E=    -84.01537674     t=      254.9
Qu       1843 E=      -84.0153767353 steps=    0 RMS= 0.38105E-04 Markov E=    -84.01537674     t=      254.9
 GROUPROTATION> Rotating group NH2 by     178.6886502474918     
 GROUPROTATION> Rotating group AMIDE by    -5.650238108832815     
Qu       1844 E=      -83.6331612321 steps=  223 RMS= 0.87739E-04 Markov E=    -84.01537674     t=      255.1
 GROUPROTATION> Rotating group CH2CH31 by    -109.4749027348468     
 GROUPROTATION> Rotating group CH2CH32 by    -58.23885528643838     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.0567804359689     
Qu       1845 E=      -81.3430433578 steps=  223 RMS= 0.85041E-04 Markov E=    -83.63316123     t=      255.2
 GROUPROTATION> Rotating group COO by     30.63493145364835     
 GROUPROTATION> Rotating group CH2CH31 by     88.29741198790985     
 GROUPROTATION> Rotating group CH2CH32 by    -99.20358587189925     
Qu       1846 E=      -86.2112620535 steps=  210 RMS= 0.57098E-04 Markov E=    -83.63316123     t=      255.3
 GROUPROTATION> Rotating group NH2 by    -7.315275454449850     
 GROUPROTATION> Rotating group CH2CH32 by    -171.5293138907148     
 GROUPROTATION> Rotating group O2CH2CH3 by     163.0051999361246     
Qu       1847 E=      -82.1927207454 steps=  249 RMS= 0.69697E-04 Markov E=    -86.21126205     t=      255.4
 GROUPROTATION> Rotating group COO by     64.72153112430432     
 GROUPROTATION> Rotating group CH2CH31 by    -5.339482826511118     
 GROUPROTATION> Rotating group CH2CH32 by    -13.55981967615135     
Qu       1848 E=      -86.2112621431 steps=  223 RMS= 0.26787E-04 Markov E=    -86.21126205     t=      255.6
 GROUPROTATION> Rotating group COO by     123.5254205103393     
 GROUPROTATION> Rotating group AMIDE by    -142.3750641400661     
Qu       1849 E=      -84.2206825515 steps=  223 RMS= 0.67780E-04 Markov E=    -86.21126214     t=      255.7
 GROUPROTATION> Rotating group NH2 by    -56.74867149817265     
 GROUPROTATION> Rotating group AMIDE by    -157.3158036565064     
 GROUPROTATION> Rotating group CH2CH31 by    -5.686552885636294     
Qu       1850 E=      -84.3744446987 steps=  206 RMS= 0.78067E-04 Markov E=    -86.21126214     t=      255.8
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     140.4781358842951     
 GROUPROTATION> Rotating group CH2CH31 by    -64.26383198474436     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.02287377943952     
Qu       1851 E=      -84.5879912177 steps=  263 RMS= 0.80446E-04 Markov E=    -86.21126214     t=      255.9
 GROUPROTATION> Rotating group COO by    -118.0746354675763     
 GROUPROTATION> Rotating group NH2 by     33.59967702859124     
 GROUPROTATION> Rotating group 2CH2CH3 by    -158.6278912480265     
Qu       1852 E=      -81.9056434834 steps=  238 RMS= 0.63330E-04 Markov E=    -84.58799122     t=      256.1
 GROUPROTATION> Rotating group CH2CH32 by    -163.2571931622722     
Qu       1853 E=      -84.0583533442 steps=  247 RMS= 0.50303E-04 Markov E=    -84.58799122     t=      256.2
 GROUPROTATION> Rotating group COO by     154.2254544421223     
 GROUPROTATION> Rotating group NH2 by    -10.35552667400132     
 GROUPROTATION> Rotating group AMIDE by     88.49540280383147     
 GROUPROTATION> Rotating group CH2CH31 by    -90.84950176073653     
 GROUPROTATION> Rotating group O2CH2CH3 by     79.69405874311369     
Qu       1854 E=      -83.7265823673 steps=  292 RMS= 0.72509E-04 Markov E=    -84.05835334     t=      256.4
 GROUPROTATION> Rotating group CH2CH32 by    -143.0698062196713     
 GROUPROTATION> Rotating group O2CH2CH3 by     100.5925393360926     
Qu       1855 E=      -81.9083702058 steps=  284 RMS= 0.64589E-04 Markov E=    -83.72658237     t=      256.5
 GROUPROTATION> Rotating group COO by     52.39998378178331     
 GROUPROTATION> Rotating group NH2 by    -106.5056439666451     
Qu       1856 E=      -83.8988930994 steps=  200 RMS= 0.66434E-04 Markov E=    -83.72658237     t=      256.7
 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=      -82.4734984688 steps=  263 RMS= 0.35769E-04 Markov E=    -83.89889310     t=      256.8
 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=      -81.0105958570 steps=  226 RMS= 0.57266E-04 Markov E=    -83.89889310     t=      256.9
 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=      -80.5341894140 steps=  236 RMS= 0.53232E-04 Markov E=    -83.89889310     t=      257.1
 GROUPROTATION> Rotating group NH2 by    -50.73977594932714     
 GROUPROTATION> Rotating group AMIDE by     174.5561485990771     
Qu       1860 E=      -85.8167109640 steps=  230 RMS= 0.56000E-04 Markov E=    -83.89889310     t=      257.2
 GROUPROTATION> Rotating group COO by     23.49656484301233     
 GROUPROTATION> Rotating group NH2 by    -95.81631097592921     
 GROUPROTATION> Rotating group CH2CH31 by    -94.27193422580832     
Qu       1861 E=      -82.8623068419 steps=  240 RMS= 0.49951E-04 Markov E=    -85.81671096     t=      257.3
 GROUPROTATION> Rotating group NH2 by     3.865391781030798     
 GROUPROTATION> Rotating group AMIDE by     79.03842837471838     
 GROUPROTATION> Rotating group CH2CH32 by     100.7875309783068     
Qu       1862 E=      -86.1843073511 steps=  235 RMS= 0.70425E-04 Markov E=    -82.86230684     t=      257.5
 GROUPROTATION> Rotating group COO by     155.8960731110009     
 GROUPROTATION> Rotating group AMIDE by     34.08340625867904     
 GROUPROTATION> Rotating group 2CH2CH3 by     36.85391114645414     
Qu       1863 E=      -86.2121683329 steps=  248 RMS= 0.69046E-04 Markov E=    -86.18430735     t=      257.6
 GROUPROTATION> Rotating group COO by    -107.0994652811448     
 GROUPROTATION> Rotating group NH2 by     46.66597041903984     
Qu       1864 E=      -86.2113256781 steps=  206 RMS= 0.60255E-04 Markov E=    -86.21216833     t=      257.7
 GROUPROTATION> Rotating group COO by    -17.07276022879105     
 GROUPROTATION> Rotating group AMIDE by     105.5539834588605     
 GROUPROTATION> Rotating group CH2CH32 by    -86.73400817698231     
Qu       1865 E=      -81.0175375537 steps=  251 RMS= 0.53207E-04 Markov E=    -86.21132568     t=      257.8
 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=      -76.4100867524 steps=  259 RMS= 0.96882E-04 Markov E=    -86.21132568     t=      258.0
 GROUPROTATION> Rotating group COO by    -168.0844059541338     
 GROUPROTATION> Rotating group AMIDE by     88.86723951409353     
Qu       1867 E=      -86.1854967646 steps=  266 RMS= 0.84161E-04 Markov E=    -86.21132568     t=      258.1
 GROUPROTATION> Rotating group NH2 by     175.1702151433176     
 GROUPROTATION> Rotating group AMIDE by    -106.6360283897234     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.6937919210807     
Qu       1868 E=      -80.1156506480 steps=  256 RMS= 0.43021E-04 Markov E=    -86.18549676     t=      258.3
 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=      -85.6191389624 steps=  303 RMS= 0.44768E-04 Markov E=    -86.18549676     t=      258.5
 GROUPROTATION> Rotating group AMIDE by     83.83549166514433     
 GROUPROTATION> Rotating group CH2CH31 by    -23.31276960421416     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.8450738896505     
Qu       1870 E=      -79.2489270410 steps=  246 RMS= 0.66389E-04 Markov E=    -86.18549676     t=      258.6
 GROUPROTATION> Rotating group NH2 by    -27.48149162450920     
 GROUPROTATION> Rotating group CH2CH32 by    -156.1178181008649     
Qu       1871 E=      -82.9193853155 steps=  233 RMS= 0.99380E-04 Markov E=    -86.18549676     t=      258.7
 GROUPROTATION> Rotating group CH2CH32 by    -6.369283310708251     
Qu       1872 E=      -86.1854951532 steps=  204 RMS= 0.72216E-04 Markov E=    -86.18549676     t=      258.8
 GROUPROTATION> Rotating group COO by    -94.31065604386917     
 GROUPROTATION> Rotating group NH2 by     129.2489275475158     
 GROUPROTATION> Rotating group CH2CH31 by     166.4447664684706     
 GROUPROTATION> Rotating group 2CH2CH3 by     46.65720213667586     
Qu       1873 E=      -86.4285842324 steps=  273 RMS= 0.44647E-04 Markov E=    -86.18549515     t=      259.0
 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=      -84.3929639283 steps=  304 RMS= 0.93963E-04 Markov E=    -86.42858423     t=      259.2
 GROUPROTATION> Rotating group NH2 by     111.5089418293495     
 GROUPROTATION> Rotating group AMIDE by    -116.7992074992641     
Qu       1875 E=      -84.3935398314 steps=  238 RMS= 0.88342E-04 Markov E=    -86.42858423     t=      259.3
 GROUPROTATION> Rotating group AMIDE by     78.34450126119229     
 GROUPROTATION> Rotating group CH2CH31 by    -90.67741591413206     
Qu       1876 E=      -85.1344567766 steps=  256 RMS= 0.81133E-04 Markov E=    -84.39353983     t=      259.4
 GROUPROTATION> Rotating group COO by    -109.0242502708953     
 GROUPROTATION> Rotating group NH2 by    -123.3363439995692     
 GROUPROTATION> Rotating group AMIDE by     120.8389647075146     
 GROUPROTATION> Rotating group CH2CH32 by    -127.9942895449698     
 GROUPROTATION> Rotating group 2CH2CH3 by     50.17057443440706     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.4647977731461     
Qu       1877 E=      -82.8254325679 steps=  262 RMS= 0.99792E-04 Markov E=    -85.13445678     t=      259.6
 GROUPROTATION> Rotating group NH2 by     28.49191454474817     
 GROUPROTATION> Rotating group 2CH2CH3 by    -152.8174451583241     
Qu       1878 E=      -79.9540155022 steps=  225 RMS= 0.56355E-04 Markov E=    -85.13445678     t=      259.7
 GROUPROTATION> Rotating group COO by     146.9018457712961     
Qu       1879 E=      -85.1339862854 steps=  179 RMS= 0.90294E-04 Markov E=    -85.13445678     t=      259.8
 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=      -84.3390079038 steps=  294 RMS= 0.60709E-04 Markov E=    -85.13398629     t=      260.0
 GROUPROTATION> Rotating group COO by     83.33249546623119     
 GROUPROTATION> Rotating group AMIDE by     77.55288414120216     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.3215031914385     
Qu       1881 E=      -85.0549107806 steps=  356 RMS= 0.84934E-04 Markov E=    -84.33900790     t=      260.2
 GROUPROTATION> Rotating group NH2 by     99.09327950783737     
 GROUPROTATION> Rotating group CH2CH32 by     172.8674496184259     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.04580042265130     
Qu       1882 E=      -85.3007803218 steps=  249 RMS= 0.33587E-04 Markov E=    -85.05491078     t=      260.3
 GROUPROTATION> Rotating group AMIDE by     118.1529399523445     
 GROUPROTATION> Rotating group CH2CH32 by     77.13874213166540     
 GROUPROTATION> Rotating group 2CH2CH3 by     160.1713278565615     
Qu       1883 E=      -78.9360949910 steps=  284 RMS= 0.83691E-04 Markov E=    -85.30078032     t=      260.5
 GROUPROTATION> Rotating group COO by    -47.34311808742314     
 GROUPROTATION> Rotating group AMIDE by     53.39881796141186     
 GROUPROTATION> Rotating group O2CH2CH3 by     43.67351510742726     
Qu       1884 E=      -85.3007803197 steps=  278 RMS= 0.98523E-04 Markov E=    -85.30078032     t=      260.6
 GROUPROTATION> Rotating group COO by     59.98612326344011     
 GROUPROTATION> Rotating group NH2 by    -99.40661413547886     
 GROUPROTATION> Rotating group AMIDE by     38.20875940868189     
Qu       1885 E=      -85.7071474758 steps=  233 RMS= 0.54271E-04 Markov E=    -85.30078032     t=      260.8
 GROUPROTATION> Rotating group CH2CH31 by    -104.5099325161305     
Qu       1886 E=      -84.3433361517 steps=  245 RMS= 0.46098E-04 Markov E=    -85.70714748     t=      260.9
 GROUPROTATION> Rotating group CH2CH31 by    -50.16411152052356     
Qu       1887 E=      -83.9772855026 steps=  233 RMS= 0.39736E-04 Markov E=    -84.34333615     t=      261.0
 GROUPROTATION> Rotating group NH2 by     14.37536247677732     
 GROUPROTATION> Rotating group O2CH2CH3 by     177.6964643264796     
Qu       1888 E=      -82.6122601489 steps=  225 RMS= 0.89047E-04 Markov E=    -84.34333615     t=      261.2
 GROUPROTATION> Rotating group COO by     142.5911828048253     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.10486946501935     
Qu       1889 E=      -81.4841922315 steps=  225 RMS= 0.94223E-04 Markov E=    -84.34333615     t=      261.3
 GROUPROTATION> Rotating group COO by     144.7537015187797     
 GROUPROTATION> Rotating group AMIDE by     175.4217069273992     
 GROUPROTATION> Rotating group CH2CH32 by     110.9950358655860     
Qu       1890 E=      -83.8961195354 steps=  227 RMS= 0.89612E-04 Markov E=    -84.34333615     t=      261.4
 GROUPROTATION> Rotating group COO by    -46.46741427945771     
 GROUPROTATION> Rotating group NH2 by    -114.7967957734268     
 GROUPROTATION> Rotating group AMIDE by     59.80824894550390     
Qu       1891 E=      -82.9269205984 steps=  239 RMS= 0.67535E-04 Markov E=    -83.89611954     t=      261.5
 GROUPROTATION> Rotating group COO by     23.85055781171239     
 GROUPROTATION> Rotating group NH2 by    -122.8113240473218     
 GROUPROTATION> Rotating group AMIDE by     155.4554634170411     
 GROUPROTATION> Rotating group CH2CH32 by    -8.922475403849504     
Qu       1892 E=      -84.7791900177 steps=  220 RMS= 0.18882E-04 Markov E=    -83.89611954     t=      261.7
 GROUPROTATION> Rotating group COO by     57.05029520893438     
 GROUPROTATION> Rotating group NH2 by    -40.25049013103525     
 GROUPROTATION> Rotating group AMIDE by    -128.6017062220669     
 GROUPROTATION> Rotating group CH2CH32 by     62.52912305499560     
Qu       1893 E=      -83.6073189112 steps=  249 RMS= 0.69485E-04 Markov E=    -84.77919002     t=      261.8
 GROUPROTATION> Rotating group COO by     112.9277099393674     
 GROUPROTATION> Rotating group CH2CH32 by    -103.4746426145998     
 GROUPROTATION> Rotating group 2CH2CH3 by    -170.7787713011060     
 GROUPROTATION> Rotating group O2CH2CH3 by    -94.48282500696173     
Qu       1894 E=      -76.8052402519 steps=  254 RMS= 0.46207E-04 Markov E=    -84.77919002     t=      261.9
 GROUPROTATION> Rotating group COO by    -90.20165746651287     
 GROUPROTATION> Rotating group NH2 by     63.73192328609475     
 GROUPROTATION> Rotating group CH2CH31 by     159.4460795877291     
 GROUPROTATION> Rotating group 2CH2CH3 by    -132.7722038513965     
Qu       1895 E=      -81.5202621762 steps=  273 RMS= 0.28675E-04 Markov E=    -84.77919002     t=      262.1
 GROUPROTATION> Rotating group COO by     83.40572989649992     
 GROUPROTATION> Rotating group NH2 by     168.6725045054074     
 GROUPROTATION> Rotating group AMIDE by     56.39144997342225     
 GROUPROTATION> Rotating group CH2CH32 by     142.3870144948521     
 GROUPROTATION> Rotating group O2CH2CH3 by    -120.6014998726401     
Qu       1896 E=      -77.9533776910 steps=  265 RMS= 0.67197E-04 Markov E=    -81.52026218     t=      262.2
 GROUPROTATION> Rotating group COO by    -163.3059538890574     
 GROUPROTATION> Rotating group AMIDE by    -122.5286514675941     
 GROUPROTATION> Rotating group CH2CH31 by    -34.20930051049242     
 GROUPROTATION> Rotating group CH2CH32 by    -179.3631468109879     
 GROUPROTATION> Rotating group 2CH2CH3 by    -31.41770631042469     
Qu       1897 E=      -81.7631420153 steps=  261 RMS= 0.51236E-04 Markov E=    -81.52026218     t=      262.4
 GROUPROTATION> Rotating group AMIDE by     61.70863177103127     
 GROUPROTATION> Rotating group O2CH2CH3 by     132.1088817457841     
Qu       1898 E=      -79.2088278269 steps=  241 RMS= 0.75032E-04 Markov E=    -81.76314202     t=      262.5
 GROUPROTATION> Rotating group COO by     90.41149153253322     
 GROUPROTATION> Rotating group NH2 by    -2.229371666751110     
 GROUPROTATION> Rotating group AMIDE by     20.27280058101891     
 GROUPROTATION> Rotating group CH2CH32 by     16.87802107500792     
Qu       1899 E=      -81.7631420158 steps=  242 RMS= 0.34849E-04 Markov E=    -81.76314202     t=      262.7
 GROUPROTATION> Rotating group COO by    -87.54922251984500     
 GROUPROTATION> Rotating group NH2 by     30.17427941513894     
 GROUPROTATION> Rotating group AMIDE by    -76.13525888245218     
 GROUPROTATION> Rotating group 2CH2CH3 by     125.1427271047835     
Qu       1900 E=      -84.5638357627 steps=  287 RMS= 0.70591E-04 Markov E=    -81.76314202     t=      262.8
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 COO by    -44.52246240342809     
 GROUPROTATION> Rotating group AMIDE by    -107.6753718229897     
 GROUPROTATION> Rotating group CH2CH32 by     77.13872903195991     
Qu       1901 E=      -83.9772855025 steps=  256 RMS= 0.50992E-04 Markov E=    -84.56383576     t=      263.0
 GROUPROTATION> Rotating group AMIDE by    -68.12062210042676     
 GROUPROTATION> Rotating group CH2CH32 by     113.7972746135705     
Qu       1902 E=      -85.8167109382 steps=  227 RMS= 0.53927E-04 Markov E=    -83.97728550     t=      263.1
 GROUPROTATION> Rotating group O2CH2CH3 by     75.06022691946626     
Qu       1903 E=      -85.8167109778 steps=  342 RMS= 0.90928E-04 Markov E=    -85.81671094     t=      263.3
 GROUPROTATION> Rotating group CH2CH31 by    -68.16633812696703     
 GROUPROTATION> Rotating group CH2CH32 by    -79.75648409368161     
 GROUPROTATION> Rotating group 2CH2CH3 by     15.56306038461882     
 GROUPROTATION> Rotating group O2CH2CH3 by    -46.83586338215900     
Qu       1904 E=      -83.9992336642 steps=  261 RMS= 0.65997E-04 Markov E=    -85.81671098     t=      263.5
 GROUPROTATION> Rotating group COO by     66.33508275092211     
 GROUPROTATION> Rotating group NH2 by    -56.68593544640567     
 GROUPROTATION> Rotating group CH2CH31 by    -140.2402548896785     
Qu       1905 E=      -83.7365910402 steps=  248 RMS= 0.86212E-04 Markov E=    -85.81671098     t=      263.6
 GROUPROTATION> Rotating group COO by     130.1027621619288     
 GROUPROTATION> Rotating group NH2 by    -26.38071660953897     
 GROUPROTATION> Rotating group AMIDE by    -87.43706425506086     
 GROUPROTATION> Rotating group CH2CH31 by     125.6036120626009     
 GROUPROTATION> Rotating group O2CH2CH3 by     66.42516454973287     
Qu       1906 E=      -84.5288794557 steps=  358 RMS= 0.56158E-04 Markov E=    -85.81671098     t=      263.8
 GROUPROTATION> Rotating group COO by     119.6014718607264     
 GROUPROTATION> Rotating group NH2 by    -12.39999216569002     
 GROUPROTATION> Rotating group AMIDE by    -2.144336213747400     
 GROUPROTATION> Rotating group CH2CH31 by     45.71372085815213     
 GROUPROTATION> Rotating group CH2CH32 by     83.86395404342937     
Qu       1907 E=      -86.4753370618 steps=  231 RMS= 0.99783E-04 Markov E=    -85.81671098     t=      264.0
 GROUPROTATION> Rotating group NH2 by    -110.8891616090931     
 GROUPROTATION> Rotating group AMIDE by    -157.0732346942188     
 GROUPROTATION> Rotating group CH2CH31 by    -25.19073358994283     
 GROUPROTATION> Rotating group CH2CH32 by    0.4762965468506764     
Qu       1908 E=      -83.6073185027 steps=  214 RMS= 0.88562E-04 Markov E=    -86.47533706     t=      264.1
 GROUPROTATION> Rotating group COO by     100.2805338386072     
 GROUPROTATION> Rotating group NH2 by    -98.78047433232690     
 GROUPROTATION> Rotating group CH2CH32 by    -16.87822426185711     
Qu       1909 E=      -85.4507116197 steps=  240 RMS= 0.79351E-04 Markov E=    -86.47533706     t=      264.2
 GROUPROTATION> Rotating group AMIDE by     178.5293484194842     
 GROUPROTATION> Rotating group CH2CH31 by    -116.9789126742860     
 GROUPROTATION> Rotating group O2CH2CH3 by    -142.6122971372933     
Qu       1910 E=      -81.3321432267 steps=  225 RMS= 0.65441E-04 Markov E=    -85.45071162     t=      264.3
 GROUPROTATION> Rotating group NH2 by    -63.28636125813338     
 GROUPROTATION> Rotating group CH2CH31 by    -92.35283624927013     
Qu       1911 E=      -86.6665723231 steps=  226 RMS= 0.99537E-04 Markov E=    -85.45071162     t=      264.5
 GROUPROTATION> Rotating group COO by    -173.8055358682217     
 GROUPROTATION> Rotating group AMIDE by     54.06824745677469     
 GROUPROTATION> Rotating group 2CH2CH3 by     37.47862459262111     
 GROUPROTATION> Rotating group O2CH2CH3 by     25.38750379010992     
Qu       1912 E=      -86.6671359800 steps=  274 RMS= 0.42709E-04 Markov E=    -86.66657232     t=      264.6
 GROUPROTATION> Rotating group NH2 by     43.53315390698997     
 GROUPROTATION> Rotating group AMIDE by     137.6989503109324     
 GROUPROTATION> Rotating group 2CH2CH3 by     38.51373604683778     
Qu       1913 E=      -85.1344567364 steps=  229 RMS= 0.63686E-04 Markov E=    -86.66713598     t=      264.7
 GROUPROTATION> Rotating group COO by     114.8318163444961     
 GROUPROTATION> Rotating group NH2 by    -35.14524099859687     
 GROUPROTATION> Rotating group AMIDE by     68.34740904799834     
Qu       1914 E=      -85.1339869651 steps=  249 RMS= 0.82386E-04 Markov E=    -85.13445674     t=      264.9
 GROUPROTATION> Rotating group AMIDE by     82.55034721761793     
 GROUPROTATION> Rotating group O2CH2CH3 by     9.814453429093737     
Qu       1915 E=      -85.1339869489 steps=  259 RMS= 0.72866E-04 Markov E=    -85.13398697     t=      265.0
 GROUPROTATION> Rotating group COO by    -151.3276122175519     
 GROUPROTATION> Rotating group CH2CH31 by     39.22863641583758     
 GROUPROTATION> Rotating group O2CH2CH3 by     74.11584003465296     
Qu       1916 E=      -83.1889086530 steps=  240 RMS= 0.82794E-04 Markov E=    -85.13398695     t=      265.2
 GROUPROTATION> Rotating group COO by     170.1694458259513     
 GROUPROTATION> Rotating group NH2 by     49.16255407306404     
 GROUPROTATION> Rotating group AMIDE by    -12.12951656265487     
 GROUPROTATION> Rotating group O2CH2CH3 by     43.25712884373785     
Qu       1917 E=      -85.1344565696 steps=  226 RMS= 0.96080E-04 Markov E=    -85.13398695     t=      265.3
 GROUPROTATION> Rotating group NH2 by     102.0758355035398     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.5505868096518     
Qu       1918 E=      -81.3375562588 steps=  282 RMS= 0.99643E-04 Markov E=    -85.13445657     t=      265.5
 GROUPROTATION> Rotating group NH2 by    -51.38563668547836     
 GROUPROTATION> Rotating group CH2CH31 by     80.43700040370669     
Qu       1919 E=      -80.8854095495 steps=  222 RMS= 0.48768E-04 Markov E=    -81.33755626     t=      265.6
 GROUPROTATION> Rotating group COO by    -33.43134401257506     
 GROUPROTATION> Rotating group NH2 by    -176.1157773443609     
 GROUPROTATION> Rotating group CH2CH31 by    -59.11769451928096     
 GROUPROTATION> Rotating group CH2CH32 by     34.41971325998586     
Qu       1920 E=      -81.7771442419 steps=  218 RMS= 0.79353E-04 Markov E=    -80.88540955     t=      265.7
 GROUPROTATION> Rotating group COO by    -76.04263988000946     
 GROUPROTATION> Rotating group NH2 by    -155.8648363837232     
 GROUPROTATION> Rotating group CH2CH31 by    -82.83558544329607     
Qu       1921 E=      -82.2392435368 steps=  255 RMS= 0.73707E-04 Markov E=    -81.77714424     t=      265.8
 GROUPROTATION> Rotating group NH2 by    -45.18410951783035     
 GROUPROTATION> Rotating group 2CH2CH3 by     133.3542538507515     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.9362828512713     
Qu       1922 E=      -80.1156506299 steps=  283 RMS= 0.83803E-04 Markov E=    -82.23924354     t=      266.0
 GROUPROTATION> Rotating group NH2 by    -173.1863650309189     
 GROUPROTATION> Rotating group AMIDE by    -25.35244006132096     
 GROUPROTATION> Rotating group CH2CH31 by     6.104894987034024     
 GROUPROTATION> Rotating group CH2CH32 by     111.6921806121595     
Qu       1923 E=      -79.2430302975 steps=  210 RMS= 0.33998E-04 Markov E=    -80.11565063     t=      266.1
 GROUPROTATION> Rotating group COO by     174.2218315153794     
 GROUPROTATION> Rotating group NH2 by    -68.76825200354969     
 GROUPROTATION> Rotating group AMIDE by    -30.44974037228799     
Qu       1924 E=      -80.0071333419 steps=  209 RMS= 0.93473E-04 Markov E=    -79.24303030     t=      266.2
 GROUPROTATION> Rotating group COO by    -92.93481418882487     
 GROUPROTATION> Rotating group NH2 by     45.82464817182154     
 GROUPROTATION> Rotating group AMIDE by     89.99912598576222     
 GROUPROTATION> Rotating group CH2CH31 by     129.4823438157241     
Qu       1925 E=      -80.9754494510 steps=  269 RMS= 0.51155E-04 Markov E=    -80.00713334     t=      266.4
 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=      -78.8592214644 steps=  249 RMS= 0.84762E-04 Markov E=    -80.97544945     t=      266.5
 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=      -69.3756295922 steps=  225 RMS= 0.87234E-04 Markov E=    -78.85922146     t=      266.7
 GROUPROTATION> Rotating group NH2 by     110.5488827729187     
 GROUPROTATION> Rotating group CH2CH31 by     112.6967000941126     
Qu       1928 E=      -81.6821609538 steps=  202 RMS= 0.97364E-04 Markov E=    -78.85922146     t=      266.8
 GROUPROTATION> Rotating group NH2 by     94.17305511195137     
 GROUPROTATION> Rotating group AMIDE by    -57.33903133674352     
 GROUPROTATION> Rotating group CH2CH32 by     82.82495530644758     
 GROUPROTATION> Rotating group 2CH2CH3 by     66.25750504985099     
Qu       1929 E=      -82.3007368012 steps=  254 RMS= 0.91725E-04 Markov E=    -81.68216095     t=      266.9
 GROUPROTATION> Rotating group COO by    -102.9843548196369     
 GROUPROTATION> Rotating group NH2 by    -132.1559238812757     
 GROUPROTATION> Rotating group CH2CH31 by    -56.40301234440450     
Qu       1930 E=      -83.8988933980 steps=  243 RMS= 0.43950E-04 Markov E=    -82.30073680     t=      267.0
 GROUPROTATION> Rotating group COO by    -146.3659152930291     
 GROUPROTATION> Rotating group NH2 by     51.74191885386599     
 GROUPROTATION> Rotating group 2CH2CH3 by     158.0430326437697     
 GROUPROTATION> Rotating group O2CH2CH3 by    -17.10555737401757     
Qu       1931 E=      -79.1133882351 steps=  307 RMS= 0.80783E-04 Markov E=    -83.89889340     t=      267.2
 GROUPROTATION> Rotating group COO by    -107.1929177189635     
 GROUPROTATION> Rotating group CH2CH31 by    -12.25477789074834     
 GROUPROTATION> Rotating group CH2CH32 by    -31.89085837937426     
 GROUPROTATION> Rotating group O2CH2CH3 by     171.5804671945423     
Qu       1932 E=      -81.0117007224 steps=  222 RMS= 0.75740E-04 Markov E=    -83.89889340     t=      267.3
 GROUPROTATION> Rotating group NH2 by    -138.6240985131612     
 GROUPROTATION> Rotating group CH2CH31 by     171.9281513215078     
 GROUPROTATION> Rotating group CH2CH32 by    -11.45543890640221     
Qu       1933 E=      -80.4371253385 steps=  232 RMS= 0.72051E-04 Markov E=    -83.89889340     t=      267.5
 GROUPROTATION> Rotating group CH2CH31 by    -132.2493822965548     
 GROUPROTATION> Rotating group O2CH2CH3 by    -9.415818456744388     
Qu       1934 E=      -81.9680817141 steps=  284 RMS= 0.74808E-04 Markov E=    -83.89889340     t=      267.6
 GROUPROTATION> Rotating group NH2 by    -158.4552987260053     
 GROUPROTATION> Rotating group CH2CH31 by     44.47582786128768     
 GROUPROTATION> Rotating group CH2CH32 by    -85.04725944107687     
 GROUPROTATION> Rotating group O2CH2CH3 by    -83.69054533311457     
Qu       1935 E=      -83.5431386973 steps=  310 RMS= 0.65271E-04 Markov E=    -81.96808171     t=      267.8
 GROUPROTATION> Rotating group NH2 by    -81.39445040413185     
 GROUPROTATION> Rotating group CH2CH31 by     137.5340607376534     
 GROUPROTATION> Rotating group CH2CH32 by     61.35623333506915     
Qu       1936 E=      -83.7265823674 steps=  223 RMS= 0.79286E-04 Markov E=    -83.54313870     t=      267.9
 GROUPROTATION> Rotating group COO by    -114.4058140022966     
 GROUPROTATION> Rotating group NH2 by     10.57514333743094     
 GROUPROTATION> Rotating group CH2CH31 by     121.7876151721164     
Qu       1937 E=      -83.4856733034 steps=  229 RMS= 0.90773E-04 Markov E=    -83.72658237     t=      268.1
 GROUPROTATION> Rotating group COO by     29.95493301111372     
 GROUPROTATION> Rotating group NH2 by     102.2858279299728     
 GROUPROTATION> Rotating group AMIDE by     114.1671804721145     
 GROUPROTATION> Rotating group CH2CH32 by    -152.7453830136374     
Qu       1938 E=      -84.9001152094 steps=  275 RMS= 0.94641E-04 Markov E=    -83.48567330     t=      268.2
 GROUPROTATION> Rotating group COO by    -159.9830319250943     
 GROUPROTATION> Rotating group 2CH2CH3 by     96.64884843212894     
 GROUPROTATION> Rotating group O2CH2CH3 by     105.0896058470843     
Qu       1939 E=      -84.7379121097 steps=  258 RMS= 0.52387E-04 Markov E=    -84.90011521     t=      268.4
 GROUPROTATION> Rotating group COO by     7.819821425596007     
 GROUPROTATION> Rotating group NH2 by    -86.89768688262275     
 GROUPROTATION> Rotating group AMIDE by     143.9776454566033     
 GROUPROTATION> Rotating group 2CH2CH3 by     129.4450309495460     
Qu       1940 E=      -81.5150676728 steps=  359 RMS= 0.91760E-04 Markov E=    -84.73791211     t=      268.6
 GROUPROTATION> Rotating group COO by    -142.1240002741531     
 GROUPROTATION> Rotating group AMIDE by     174.5044155290287     
Qu       1941 E=      -83.1378282194 steps=  207 RMS= 0.45152E-04 Markov E=    -81.51506767     t=      268.7
 GROUPROTATION> Rotating group COO by     108.3764255183370     
 GROUPROTATION> Rotating group AMIDE by    -37.36870337350076     
 GROUPROTATION> Rotating group CH2CH31 by    -165.6460392320978     
Qu       1942 E=      -81.6571427207 steps=  244 RMS= 0.48114E-04 Markov E=    -83.13782822     t=      268.8
 GROUPROTATION> Rotating group CH2CH31 by     56.01618105442240     
Qu       1943 E=      -83.1378282733 steps=  254 RMS= 0.96546E-04 Markov E=    -83.13782822     t=      269.0
 GROUPROTATION> Rotating group COO by    -99.15398759430130     
 GROUPROTATION> Rotating group 2CH2CH3 by    -134.1114553208434     
Qu       1944 E=      -85.7054737676 steps=  256 RMS= 0.63042E-04 Markov E=    -83.13782827     t=      269.1
 GROUPROTATION> Rotating group COO by    -49.31488246004044     
 GROUPROTATION> Rotating group NH2 by     21.39589777732647     
 GROUPROTATION> Rotating group AMIDE by    -25.54540556272209     
 GROUPROTATION> Rotating group 2CH2CH3 by     53.99081674055800     
Qu       1945 E=      -85.7054737664 steps=  322 RMS= 0.94127E-04 Markov E=    -85.70547377     t=      269.3
 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=      -81.7325357514 steps=  235 RMS= 0.19837E-04 Markov E=    -85.70547377     t=      269.4
 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=      -81.9587545787 steps=  234 RMS= 0.35048E-04 Markov E=    -85.70547377     t=      269.6
 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=      -79.5210863120 steps=  277 RMS= 0.72908E-04 Markov E=    -81.95875458     t=      269.7
 GROUPROTATION> Rotating group NH2 by    -155.3020120410915     
 GROUPROTATION> Rotating group CH2CH31 by     71.52215554539141     
 GROUPROTATION> Rotating group O2CH2CH3 by    -139.2490196851186     
Qu       1949 E=      -83.8122279456 steps=  317 RMS= 0.93843E-04 Markov E=    -81.95875458     t=      269.9
 GROUPROTATION> Rotating group NH2 by    -130.7132126132678     
 GROUPROTATION> Rotating group CH2CH31 by     115.3243566309523     
 GROUPROTATION> Rotating group CH2CH32 by     158.5075434051941     
Qu       1950 E=      -86.6927263278 steps=  216 RMS= 0.63338E-04 Markov E=    -83.81222795     t=      270.0
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    -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=      -86.6927262035 steps=  242 RMS= 0.84899E-04 Markov E=    -86.69272633     t=      270.2
 GROUPROTATION> Rotating group 2CH2CH3 by     3.045320901728554     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.22080724528525     
Qu       1952 E=      -86.6927264502 steps=  231 RMS= 0.41823E-04 Markov E=    -86.69272620     t=      270.3
 GROUPROTATION> Rotating group AMIDE by     146.9335362065653     
 GROUPROTATION> Rotating group CH2CH31 by     55.07756636893122     
 GROUPROTATION> Rotating group CH2CH32 by     165.1337686527172     
Qu       1953 E=      -84.1856915975 steps=  274 RMS= 0.61118E-04 Markov E=    -86.69272645     t=      270.5
 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=      -84.5527867113 steps=  259 RMS= 0.95137E-04 Markov E=    -86.69272645     t=      270.6
 GROUPROTATION> Rotating group NH2 by     12.61871541505952     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.75172862212384     
Qu       1955 E=      -86.6927264246 steps=  222 RMS= 0.66609E-04 Markov E=    -86.69272645     t=      270.7
 GROUPROTATION> Rotating group COO by     80.79640200296181     
 GROUPROTATION> Rotating group NH2 by    -107.8871996988107     
 GROUPROTATION> Rotating group CH2CH31 by    -165.2856052266724     
Qu       1956 E=      -84.8018071544 steps=  265 RMS= 0.56802E-04 Markov E=    -86.69272642     t=      270.9
 GROUPROTATION> Rotating group NH2 by    -10.94351224052293     
 GROUPROTATION> Rotating group CH2CH32 by    -19.27506841808953     
Qu       1957 E=      -86.6927262457 steps=  199 RMS= 0.69142E-04 Markov E=    -86.69272642     t=      271.0
 GROUPROTATION> Rotating group COO by    -50.80270548260462     
 GROUPROTATION> Rotating group NH2 by    -11.35457932656116     
 GROUPROTATION> Rotating group CH2CH32 by    -23.17746851095611     
Qu       1958 E=      -86.6927264256 steps=  221 RMS= 0.33377E-04 Markov E=    -86.69272625     t=      271.1
 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=      -85.8940626445 steps=  273 RMS= 0.84188E-04 Markov E=    -86.69272643     t=      271.3
 GROUPROTATION> Rotating group NH2 by     115.4170559708770     
 GROUPROTATION> Rotating group CH2CH32 by     164.7447451566418     
 GROUPROTATION> Rotating group O2CH2CH3 by    -75.51309959578072     
Qu       1960 E=      -85.3006925763 steps=  293 RMS= 0.70651E-04 Markov E=    -86.69272643     t=      271.4
 GROUPROTATION> Rotating group COO by    -53.44614364745623     
 GROUPROTATION> Rotating group NH2 by     90.08893089773939     
 GROUPROTATION> Rotating group AMIDE by    -58.30822839456388     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.07377974914472     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.5294672812670     
Qu       1961 E=      -81.6333395848 steps=  225 RMS= 0.64658E-04 Markov E=    -85.30069258     t=      271.6
 GROUPROTATION> Rotating group COO by     120.4318106509201     
 GROUPROTATION> Rotating group NH2 by     142.8886595433860     
 GROUPROTATION> Rotating group AMIDE by    -100.2016074100150     
 GROUPROTATION> Rotating group CH2CH31 by     61.34478036869183     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.10425536093566     
Qu       1962 E=      -84.9047986568 steps=  277 RMS= 0.78978E-04 Markov E=    -85.30069258     t=      271.7
 GROUPROTATION> Rotating group COO by     108.1564414708261     
 GROUPROTATION> Rotating group NH2 by     80.06359228428495     
 GROUPROTATION> Rotating group AMIDE by    -31.28517772513469     
 GROUPROTATION> Rotating group CH2CH31 by     175.4171997699328     
 GROUPROTATION> Rotating group 2CH2CH3 by    -24.06942770250162     
Qu       1963 E=      -86.4326161002 steps=  232 RMS= 0.53294E-04 Markov E=    -84.90479866     t=      271.8
 GROUPROTATION> Rotating group COO by     172.7949720133724     
 GROUPROTATION> Rotating group CH2CH32 by     111.9401742693382     
Qu       1964 E=      -83.9200066210 steps=  284 RMS= 0.88793E-04 Markov E=    -86.43261610     t=      272.0
 GROUPROTATION> Rotating group COO by    -109.6110403135413     
 GROUPROTATION> Rotating group NH2 by     154.7497966460656     
 GROUPROTATION> Rotating group AMIDE by     160.1458704988560     
 GROUPROTATION> Rotating group CH2CH31 by     77.26322234526725     
 GROUPROTATION> Rotating group CH2CH32 by     143.1274269154540     
Qu       1965 E=      -83.7315690022 steps=  241 RMS= 0.62153E-04 Markov E=    -86.43261610     t=      272.1
Qu       1966 E=      -83.7315690022 steps=    0 RMS= 0.62153E-04 Markov E=    -83.73156900     t=      272.1
 GROUPROTATION> Rotating group NH2 by     170.5556680266628     
 GROUPROTATION> Rotating group CH2CH31 by     129.7777393476141     
Qu       1967 E=      -82.7209189405 steps=  225 RMS= 0.71988E-04 Markov E=    -83.73156900     t=      272.3
 GROUPROTATION> Rotating group CH2CH32 by    -35.81845421434561     
 GROUPROTATION> Rotating group O2CH2CH3 by     126.3088727869270     
Qu       1968 E=      -83.5918956475 steps=  280 RMS= 0.90254E-04 Markov E=    -82.72091894     t=      272.4
 GROUPROTATION> Rotating group NH2 by    0.9181451070025127     
 GROUPROTATION> Rotating group CH2CH31 by    -101.9808523492256     
Qu       1969 E=      -82.5409086316 steps=  201 RMS= 0.85766E-04 Markov E=    -83.59189565     t=      272.5
 GROUPROTATION> Rotating group NH2 by     132.5374580921415     
 GROUPROTATION> Rotating group AMIDE by     41.44620578609814     
Qu       1970 E=      -84.5451953584 steps=  225 RMS= 0.66451E-04 Markov E=    -83.59189565     t=      272.7
 GROUPROTATION> Rotating group COO by    -36.31226219874640     
Qu       1971 E=      -84.5451953147 steps=  213 RMS= 0.81814E-04 Markov E=    -84.54519536     t=      272.8
 GROUPROTATION> Rotating group NH2 by    -99.35934070879317     
 GROUPROTATION> Rotating group AMIDE by    -173.6099046576893     
Qu       1972 E=      -85.6338166106 steps=  195 RMS= 0.95798E-04 Markov E=    -84.54519531     t=      272.9
 GROUPROTATION> Rotating group COO by    -144.9817609650831     
 GROUPROTATION> Rotating group NH2 by     179.4925669499625     
 GROUPROTATION> Rotating group AMIDE by     141.2328117493244     
 GROUPROTATION> Rotating group CH2CH32 by     38.97918167681516     
Qu       1973 E=      -84.3667707162 steps=  249 RMS= 0.87682E-04 Markov E=    -85.63381661     t=      273.0
 GROUPROTATION> Rotating group COO by    -68.88939561175015     
 GROUPROTATION> Rotating group AMIDE by     59.61326546150794     
 GROUPROTATION> Rotating group CH2CH31 by     25.60551856110353     
 GROUPROTATION> Rotating group CH2CH32 by     174.4002551257183     
 GROUPROTATION> Rotating group 2CH2CH3 by     19.42064397557603     
Qu       1974 E=      -83.8614209860 steps=  244 RMS= 0.53947E-04 Markov E=    -85.63381661     t=      273.2
 GROUPROTATION> Rotating group COO by     66.01635153725022     
 GROUPROTATION> Rotating group CH2CH32 by     17.90748967679628     
Qu       1975 E=      -85.6338170760 steps=  225 RMS= 0.91712E-04 Markov E=    -85.63381661     t=      273.3
 GROUPROTATION> Rotating group NH2 by     136.7449679420388     
 GROUPROTATION> Rotating group 2CH2CH3 by    -145.5473843524381     
 GROUPROTATION> Rotating group O2CH2CH3 by    -39.82954170238073     
Qu       1976 E=      -84.5674933259 steps=  226 RMS= 0.56355E-04 Markov E=    -85.63381708     t=      273.4
 GROUPROTATION> Rotating group COO by    -66.60918572701921     
 GROUPROTATION> Rotating group NH2 by    -166.4750275383269     
 GROUPROTATION> Rotating group CH2CH32 by    -30.69879669005699     
 GROUPROTATION> Rotating group 2CH2CH3 by    -169.2307047330084     
Qu       1977 E=      -84.0348811599 steps=  251 RMS= 0.38100E-04 Markov E=    -85.63381708     t=      273.6
 GROUPROTATION> Rotating group COO by     96.43995167134719     
 GROUPROTATION> Rotating group AMIDE by    -143.4862035966278     
 GROUPROTATION> Rotating group CH2CH31 by     125.0832674504602     
 GROUPROTATION> Rotating group O2CH2CH3 by     109.7394034273106     
Qu       1978 E=      -78.8630402574 steps=  232 RMS= 0.74268E-04 Markov E=    -85.63381708     t=      273.7
 GROUPROTATION> Rotating group COO by    -140.8448075962598     
 GROUPROTATION> Rotating group NH2 by     96.41114249602569     
 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=      -79.8176465473 steps=  269 RMS= 0.40046E-04 Markov E=    -85.63381708     t=      273.8
 GROUPROTATION> Rotating group COO by     86.24331800283204     
 GROUPROTATION> Rotating group AMIDE by     56.50880393625766     
 GROUPROTATION> Rotating group O2CH2CH3 by    -48.73738659551829     
Qu       1980 E=      -85.6338169910 steps=  283 RMS= 0.77055E-04 Markov E=    -85.63381708     t=      274.0
 GROUPROTATION> Rotating group NH2 by    -173.1430469315803     
 GROUPROTATION> Rotating group CH2CH32 by     132.7643491751295     
 GROUPROTATION> Rotating group 2CH2CH3 by    -173.3587023812816     
Qu       1981 E=      -82.9508834411 steps=  318 RMS= 0.98893E-04 Markov E=    -85.63381699     t=      274.2
 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=      -84.8015689253 steps=  237 RMS= 0.58960E-04 Markov E=    -85.63381699     t=      274.3
 GROUPROTATION> Rotating group AMIDE by    -77.80623046954933     
 GROUPROTATION> Rotating group CH2CH32 by    -6.608922055742184     
Qu       1983 E=      -85.6338170758 steps=  261 RMS= 0.74888E-04 Markov E=    -85.63381699     t=      274.5
 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=      -82.4553003480 steps=  223 RMS= 0.54500E-04 Markov E=    -85.63381708     t=      274.6
 GROUPROTATION> Rotating group COO by    -152.1542947205183     
 GROUPROTATION> Rotating group NH2 by     89.50114398714794     
 GROUPROTATION> Rotating group O2CH2CH3 by     32.55453132385515     
Qu       1985 E=      -84.9817289754 steps=  282 RMS= 0.58249E-04 Markov E=    -82.45530035     t=      274.8
 GROUPROTATION> Rotating group AMIDE by     54.91703434556217     
 GROUPROTATION> Rotating group CH2CH31 by    -40.01362832348942     
Qu       1986 E=      -84.9817289760 steps=  234 RMS= 0.24326E-04 Markov E=    -84.98172898     t=      274.9
 GROUPROTATION> Rotating group NH2 by    -162.2239064281248     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.94033147505689     
 GROUPROTATION> Rotating group O2CH2CH3 by    -142.7379750189099     
Qu       1987 E=      -84.2618172787 steps=  253 RMS= 0.61541E-04 Markov E=    -84.98172898     t=      275.0
 GROUPROTATION> Rotating group NH2 by     68.78484070088652     
 GROUPROTATION> Rotating group O2CH2CH3 by     161.9920300569592     
Qu       1988 E=      -85.6338170704 steps=  256 RMS= 0.68460E-04 Markov E=    -84.26181728     t=      275.2
 GROUPROTATION> Rotating group COO by     60.78727809661700     
 GROUPROTATION> Rotating group NH2 by    -20.56833595486774     
 GROUPROTATION> Rotating group AMIDE by    -176.4183499578544     
 GROUPROTATION> Rotating group 2CH2CH3 by     153.4147562222015     
Qu       1989 E=      -81.5142596520 steps=  260 RMS= 0.78302E-04 Markov E=    -85.63381707     t=      275.3
 GROUPROTATION> Rotating group NH2 by    -39.63510245855191     
 GROUPROTATION> Rotating group CH2CH31 by    -4.196627097632213     
 GROUPROTATION> Rotating group CH2CH32 by    -98.06220902387069     
Qu       1990 E=      -85.3801312556 steps=  213 RMS= 0.83534E-04 Markov E=    -85.63381707     t=      275.4
 GROUPROTATION> Rotating group AMIDE by     8.067055486740333     
 GROUPROTATION> Rotating group 2CH2CH3 by     79.40689842194170     
Qu       1991 E=      -84.7329009409 steps=  253 RMS= 0.83458E-04 Markov E=    -85.38013126     t=      275.6
 GROUPROTATION> Rotating group COO by     4.772608467016659     
 GROUPROTATION> Rotating group NH2 by    -79.97614529581365     
 GROUPROTATION> Rotating group CH2CH32 by    -65.11936249030695     
Qu       1992 E=      -84.3129260337 steps=  218 RMS= 0.80572E-04 Markov E=    -84.73290094     t=      275.7
 GROUPROTATION> Rotating group NH2 by    -91.17191862235187     
Qu       1993 E=      -84.9048504427 steps=  219 RMS= 0.40984E-04 Markov E=    -84.31292603     t=      275.8
 GROUPROTATION> Rotating group COO by     92.78892066060794     
 GROUPROTATION> Rotating group CH2CH31 by     170.1933856329221     
 GROUPROTATION> Rotating group O2CH2CH3 by     25.21707818894505     
Qu       1994 E=      -84.0775541934 steps=  245 RMS= 0.98724E-04 Markov E=    -84.90485044     t=      275.9
 GROUPROTATION> Rotating group COO by    -78.81630156369813     
 GROUPROTATION> Rotating group NH2 by    -156.8241441717528     
 GROUPROTATION> Rotating group CH2CH31 by     154.0621704062341     
 GROUPROTATION> Rotating group CH2CH32 by     108.5677211348538     
Qu       1995 E=      -83.2869128551 steps=  266 RMS= 0.87405E-04 Markov E=    -84.07755419     t=      276.1
Qu       1996 E=      -84.0775541934 steps=    0 RMS= 0.98724E-04 Markov E=    -84.07755419     t=      276.1
 GROUPROTATION> Rotating group COO by     116.7427100262779     
 GROUPROTATION> Rotating group NH2 by     51.55360437487779     
Qu       1997 E=      -84.0803019198 steps=  220 RMS= 0.99889E-04 Markov E=    -84.07755419     t=      276.2
 GROUPROTATION> Rotating group COO by     162.5598416383190     
 GROUPROTATION> Rotating group NH2 by    -133.6273267728508     
 GROUPROTATION> Rotating group O2CH2CH3 by     108.6390144642903     
Qu       1998 E=      -83.5992113171 steps=  253 RMS= 0.69964E-04 Markov E=    -84.08030192     t=      276.4
 GROUPROTATION> Rotating group COO by     166.9292727184741     
 GROUPROTATION> Rotating group NH2 by    -156.2044701284976     
 GROUPROTATION> Rotating group CH2CH32 by     30.32794802244718     
Qu       1999 E=      -83.8361285692 steps=  214 RMS= 0.73420E-04 Markov E=    -83.59921132     t=      276.5
 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=      -76.0054584182 steps=  258 RMS= 0.66066E-04 Markov E=    -83.83612857     t=      276.6
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -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=      -81.8136359390 steps=  254 RMS= 0.95084E-04 Markov E=    -83.83612857     t=      276.8
 GROUPROTATION> Rotating group COO by    -40.11138207146010     
 GROUPROTATION> Rotating group NH2 by     149.1989217669083     
 GROUPROTATION> Rotating group 2CH2CH3 by     78.23646309758426     
Qu       2002 E=      -81.9625922189 steps=  225 RMS= 0.34154E-04 Markov E=    -83.83612857     t=      276.9
 GROUPROTATION> Rotating group AMIDE by    -36.77610625257506     
 GROUPROTATION> Rotating group CH2CH32 by     106.1124956670137     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.20339340406952     
Qu       2003 E=      -83.3134426141 steps=  266 RMS= 0.57748E-04 Markov E=    -83.83612857     t=      277.1
 GROUPROTATION> Rotating group COO by     68.75066493531182     
 GROUPROTATION> Rotating group NH2 by     81.49860012981537     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.09127500506243     
Qu       2004 E=      -82.9237701846 steps=  217 RMS= 0.39438E-04 Markov E=    -83.31344261     t=      277.2
 GROUPROTATION> Rotating group COO by     148.1604696430229     
 GROUPROTATION> Rotating group CH2CH31 by    -12.01190159382930     
 GROUPROTATION> Rotating group CH2CH32 by     50.72320388231380     
Qu       2005 E=      -82.8676885672 steps=  246 RMS= 0.76159E-04 Markov E=    -82.92377018     t=      277.3
 GROUPROTATION> Rotating group COO by     117.4941586416529     
 GROUPROTATION> Rotating group CH2CH31 by     170.9414994119355     
Qu       2006 E=      -84.9549815395 steps=  256 RMS= 0.66033E-04 Markov E=    -82.86768857     t=      277.5
 GROUPROTATION> Rotating group COO by     164.5346661147673     
 GROUPROTATION> Rotating group 2CH2CH3 by     19.19977429292853     
Qu       2007 E=      -84.9531580566 steps=  227 RMS= 0.32988E-04 Markov E=    -84.95498154     t=      277.6
 GROUPROTATION> Rotating group COO by    -76.72366340247206     
 GROUPROTATION> Rotating group CH2CH31 by     15.71139190129275     
Qu       2008 E=      -84.9531573501 steps=  230 RMS= 0.94229E-04 Markov E=    -84.95315806     t=      277.7
 GROUPROTATION> Rotating group NH2 by    -65.21343875225001     
 GROUPROTATION> Rotating group CH2CH31 by    -89.35882879673545     
 GROUPROTATION> Rotating group CH2CH32 by    -42.81517264281133     
 GROUPROTATION> Rotating group 2CH2CH3 by     144.0125834690675     
Qu       2009 E=      -82.6883774022 steps=  259 RMS= 0.46842E-04 Markov E=    -84.95315735     t=      277.9
 GROUPROTATION> Rotating group CH2CH31 by     152.5636999794359     
 GROUPROTATION> Rotating group O2CH2CH3 by    -123.1658525152486     
Qu       2010 E=      -84.0695819660 steps=  260 RMS= 0.57923E-04 Markov E=    -84.95315735     t=      278.0
 GROUPROTATION> Rotating group COO by     33.11636711139329     
 GROUPROTATION> Rotating group NH2 by    -148.2986658013645     
Qu       2011 E=      -84.2653860420 steps=  194 RMS= 0.95306E-04 Markov E=    -84.06958197     t=      278.1
 GROUPROTATION> Rotating group CH2CH32 by    -103.7860943889873     
Qu       2012 E=      -83.5819808115 steps=  216 RMS= 0.67832E-04 Markov E=    -84.26538604     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=      -85.4019836566 steps=  243 RMS= 0.95815E-04 Markov E=    -84.26538604     t=      278.4
 GROUPROTATION> Rotating group AMIDE by    -140.3743434894702     
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.68648720319736     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.0744244784537     
Qu       2014 E=      -84.3678820507 steps=  274 RMS= 0.50072E-04 Markov E=    -85.40198366     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=      -84.5674933648 steps=  278 RMS= 0.67083E-04 Markov E=    -85.40198366     t=      278.7
 GROUPROTATION> Rotating group NH2 by     7.032229740376907     
 GROUPROTATION> Rotating group AMIDE by     140.6228301941578     
Qu       2016 E=      -82.4786947589 steps=  238 RMS= 0.93001E-04 Markov E=    -84.56749336     t=      278.8
 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=      -81.6440188938 steps=  412 RMS= 0.88083E-04 Markov E=    -84.56749336     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=      -85.7104959094 steps=  345 RMS= 0.62988E-04 Markov E=    -84.56749336     t=      279.3
 GROUPROTATION> Rotating group NH2 by     50.47847218775281     
 GROUPROTATION> Rotating group AMIDE by    -3.108353310381489     
 GROUPROTATION> Rotating group CH2CH31 by    -169.7888290780198     
Qu       2019 E=      -83.1265316801 steps=  215 RMS= 0.50186E-04 Markov E=    -85.71049591     t=      279.4
 GROUPROTATION> Rotating group CH2CH31 by     17.24954179634320     
 GROUPROTATION> Rotating group CH2CH32 by     9.806035828363688     
 GROUPROTATION> Rotating group 2CH2CH3 by    -99.13266803235183     
Qu       2020 E=      -85.7873223028 steps=  243 RMS= 0.27076E-04 Markov E=    -85.71049591     t=      279.5
 GROUPROTATION> Rotating group COO by     157.4295541487043     
 GROUPROTATION> Rotating group NH2 by     30.12622293021765     
 GROUPROTATION> Rotating group AMIDE by     110.4202349397196     
 GROUPROTATION> Rotating group 2CH2CH3 by    -176.2635284851929     
Qu       2021 E=      -79.1257660671 steps=  322 RMS= 0.59953E-04 Markov E=    -85.78732230     t=      279.7
 GROUPROTATION> Rotating group COO by     55.06978379990915     
 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=      -83.5016003042 steps=  288 RMS= 0.74917E-04 Markov E=    -85.78732230     t=      279.9
 GROUPROTATION> Rotating group COO by     111.2913880737707     
 GROUPROTATION> Rotating group NH2 by     44.57002781891000     
 GROUPROTATION> Rotating group CH2CH32 by    -110.0226076643298     
Qu       2023 E=      -82.6619304241 steps=  228 RMS= 0.89712E-04 Markov E=    -83.50160030     t=      280.0
 GROUPROTATION> Rotating group COO by    -77.75918693911630     
 GROUPROTATION> Rotating group CH2CH31 by    -29.38244704551893     
Qu       2024 E=      -82.6619311645 steps=  250 RMS= 0.78135E-04 Markov E=    -82.66193042     t=      280.2
 GROUPROTATION> Rotating group NH2 by     100.3584399193584     
 GROUPROTATION> Rotating group 2CH2CH3 by    -59.78262843239936     
Qu       2025 E=      -82.1670575243 steps=  272 RMS= 0.70514E-04 Markov E=    -82.66193116     t=      280.3
 GROUPROTATION> Rotating group AMIDE by    -83.00667694660083     
 GROUPROTATION> Rotating group CH2CH32 by     106.2089790302140     
Qu       2026 E=      -84.8293447994 steps=  258 RMS= 0.68697E-04 Markov E=    -82.66193116     t=      280.5
 GROUPROTATION> Rotating group NH2 by    -143.9226543324044     
 GROUPROTATION> Rotating group AMIDE by    -32.14832064452107     
 GROUPROTATION> Rotating group CH2CH31 by    -11.40907381206690     
 GROUPROTATION> Rotating group O2CH2CH3 by     158.1702135847118     
Qu       2027 E=      -85.2682814724 steps=  273 RMS= 0.72978E-04 Markov E=    -84.82934480     t=      280.6
 GROUPROTATION> Rotating group COO by     35.56088618180293     
 GROUPROTATION> Rotating group NH2 by    -77.77118318881506     
 GROUPROTATION> Rotating group AMIDE by    -75.35994159689956     
 GROUPROTATION> Rotating group CH2CH31 by     30.25392327057426     
Qu       2028 E=      -85.2682814719 steps=  264 RMS= 0.77700E-04 Markov E=    -85.26828147     t=      280.8
 GROUPROTATION> Rotating group COO by     112.5324265384881     
 GROUPROTATION> Rotating group AMIDE by    -119.5277400197836     
 GROUPROTATION> Rotating group CH2CH31 by    -151.0976037214128     
 GROUPROTATION> Rotating group CH2CH32 by     29.49474787417153     
Qu       2029 E=      -80.7077882034 steps=  222 RMS= 0.77702E-04 Markov E=    -85.26828147     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=      -85.3402126813 steps=  221 RMS= 0.99742E-04 Markov E=    -85.26828147     t=      281.0
 GROUPROTATION> Rotating group COO by     81.40539564000289     
 GROUPROTATION> Rotating group AMIDE by     79.31066408403927     
 GROUPROTATION> Rotating group CH2CH31 by    -119.5229988418861     
 GROUPROTATION> Rotating group CH2CH32 by    -39.09450245088434     
Qu       2031 E=      -85.8048698708 steps=  284 RMS= 0.28864E-04 Markov E=    -85.34021268     t=      281.2
 GROUPROTATION> Rotating group COO by    -66.23150857473041     
 GROUPROTATION> Rotating group NH2 by     147.7953632008552     
 GROUPROTATION> Rotating group AMIDE by    -6.422248346116937     
 GROUPROTATION> Rotating group CH2CH32 by     135.9688326652152     
Qu       2032 E=      -85.9858077940 steps=  272 RMS= 0.98993E-04 Markov E=    -85.80486987     t=      281.3
 GROUPROTATION> Rotating group COO by     43.07689614563760     
Qu       2033 E=      -85.9858078618 steps=  206 RMS= 0.51880E-04 Markov E=    -85.98580779     t=      281.5
 GROUPROTATION> Rotating group COO by    -113.5477561482610     
 GROUPROTATION> Rotating group NH2 by    -46.57643415968510     
 GROUPROTATION> Rotating group AMIDE by     70.51842936969966     
Qu       2034 E=      -85.9844385794 steps=  280 RMS= 0.75112E-04 Markov E=    -85.98580786     t=      281.6
 GROUPROTATION> Rotating group NH2 by    -86.08990350890281     
 GROUPROTATION> Rotating group AMIDE by     179.8505948391205     
Qu       2035 E=      -84.5288794561 steps=  220 RMS= 0.25686E-04 Markov E=    -85.98443858     t=      281.7
 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=      -84.4406627069 steps=  287 RMS= 0.98888E-04 Markov E=    -85.98443858     t=      281.9
 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=      -84.0222617965 steps=  260 RMS= 0.76244E-04 Markov E=    -85.98443858     t=      282.0
 GROUPROTATION> Rotating group CH2CH32 by    -54.42088299013061     
 GROUPROTATION> Rotating group 2CH2CH3 by     112.0358368353270     
Qu       2038 E=      -81.0738910831 steps=  213 RMS= 0.98592E-04 Markov E=    -85.98443858     t=      282.2
 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=      -86.7342473749 steps=  267 RMS= 0.96711E-04 Markov E=    -85.98443858     t=      282.3
 GROUPROTATION> Rotating group AMIDE by    -179.1375153073691     
 GROUPROTATION> Rotating group CH2CH31 by     102.4159883908108     
 GROUPROTATION> Rotating group 2CH2CH3 by     109.2211331193173     
Qu       2040 E=      -73.2126312209 steps=  261 RMS= 0.74591E-04 Markov E=    -86.73424737     t=      282.5
 GROUPROTATION> Rotating group COO by     96.64851548177526     
 GROUPROTATION> Rotating group AMIDE by     99.13626858954703     
 GROUPROTATION> Rotating group O2CH2CH3 by    -147.3643336798641     
Qu       2041 E=      -83.4356885415 steps=  283 RMS= 0.60435E-04 Markov E=    -86.73424737     t=      282.6
 GROUPROTATION> Rotating group NH2 by     77.75561284792741     
Qu       2042 E=      -86.0252753290 steps=  218 RMS= 0.68351E-04 Markov E=    -86.73424737     t=      282.7
 GROUPROTATION> Rotating group COO by    -106.9494914323376     
 GROUPROTATION> Rotating group NH2 by     55.79245845502014     
 GROUPROTATION> Rotating group CH2CH31 by     130.7225278793964     
Qu       2043 E=      -83.2062785755 steps=  264 RMS= 0.61896E-04 Markov E=    -86.73424737     t=      282.9
 GROUPROTATION> Rotating group 2CH2CH3 by     29.39349890915198     
Qu       2044 E=      -86.7342474111 steps=  243 RMS= 0.72420E-04 Markov E=    -86.73424737     t=      283.0
 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=      -84.1856986764 steps=  257 RMS= 0.60202E-04 Markov E=    -86.73424741     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=      -84.6172060487 steps=  274 RMS= 0.84834E-04 Markov E=    -86.73424741     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=      -86.7326366525 steps=  229 RMS= 0.65633E-04 Markov E=    -86.73424741     t=      283.5
 GROUPROTATION> Rotating group COO by     136.8472052199087     
 GROUPROTATION> Rotating group AMIDE by    -170.0266469078684     
 GROUPROTATION> Rotating group CH2CH31 by     136.3362367432225     
 GROUPROTATION> Rotating group CH2CH32 by     131.9052346355883     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.4244301038376     
Qu       2048 E=      -82.2725535285 steps=  298 RMS= 0.46101E-04 Markov E=    -86.73263665     t=      283.6
 GROUPROTATION> Rotating group COO by     15.57575165600555     
 GROUPROTATION> Rotating group NH2 by    -152.1533372733867     
 GROUPROTATION> Rotating group CH2CH32 by     119.8015452076680     
 GROUPROTATION> Rotating group 2CH2CH3 by     153.0735630505841     
Qu       2049 E=      -82.7771553528 steps=  269 RMS= 0.96996E-04 Markov E=    -86.73263665     t=      283.8
 GROUPROTATION> Rotating group AMIDE by     31.12819948427527     
 GROUPROTATION> Rotating group CH2CH31 by     94.36349820758147     
Qu       2050 E=      -83.1574339588 steps=  210 RMS= 0.90007E-04 Markov E=    -86.73263665     t=      283.9
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     175.6240578673210     
 GROUPROTATION> Rotating group NH2 by     2.270112691443700     
 GROUPROTATION> Rotating group AMIDE by    -89.40610447813326     
 GROUPROTATION> Rotating group CH2CH32 by    -16.88356502860368     
 GROUPROTATION> Rotating group 2CH2CH3 by     164.5589882542776     
Qu       2051 E=      -79.1000392370 steps=  277 RMS= 0.94253E-04 Markov E=    -86.73263665     t=      284.1
 GROUPROTATION> Rotating group COO by     64.70095795943173     
Qu       2052 E=      -86.7326366051 steps=  212 RMS= 0.82912E-04 Markov E=    -86.73263665     t=      284.2
 GROUPROTATION> Rotating group COO by    -18.26212707487292     
 GROUPROTATION> Rotating group NH2 by     92.71231571598881     
 GROUPROTATION> Rotating group AMIDE by    -32.64180143820928     
Qu       2053 E=      -86.0239049906 steps=  226 RMS= 0.76379E-04 Markov E=    -86.73263661     t=      284.3
 GROUPROTATION> Rotating group COO by     65.37501191571327     
Qu       2054 E=      -86.0239050567 steps=  218 RMS= 0.66278E-04 Markov E=    -86.02390499     t=      284.4
 GROUPROTATION> Rotating group CH2CH31 by     21.42349449133226     
 GROUPROTATION> Rotating group CH2CH32 by   -0.8173267425187980     
Qu       2055 E=      -86.0239049778 steps=  210 RMS= 0.60952E-04 Markov E=    -86.02390506     t=      284.5
 GROUPROTATION> Rotating group COO by    -142.7920481480606     
 GROUPROTATION> Rotating group AMIDE by     69.96211857667885     
Qu       2056 E=      -86.0252753928 steps=  262 RMS= 0.24126E-04 Markov E=    -86.02390498     t=      284.7
 GROUPROTATION> Rotating group COO by    -68.69237093608470     
 GROUPROTATION> Rotating group AMIDE by     132.9487154244941     
 GROUPROTATION> Rotating group CH2CH32 by    -177.5586640062172     
Qu       2057 E=      -84.1927649365 steps=  263 RMS= 0.63624E-04 Markov E=    -86.02527539     t=      284.8
 GROUPROTATION> Rotating group COO by    -11.46803111447435     
 GROUPROTATION> Rotating group NH2 by     155.2359537653655     
 GROUPROTATION> Rotating group AMIDE by    -73.85163288259093     
 GROUPROTATION> Rotating group CH2CH32 by    -150.1950545287092     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.664486210933457     
Qu       2058 E=      -85.4175624506 steps=  253 RMS= 0.51011E-04 Markov E=    -86.02527539     t=      285.0
 GROUPROTATION> Rotating group COO by    -30.07377343128795     
 GROUPROTATION> Rotating group NH2 by    -153.1978556495001     
 GROUPROTATION> Rotating group CH2CH31 by    -62.38430706443010     
 GROUPROTATION> Rotating group CH2CH32 by     156.4226626603091     
 GROUPROTATION> Rotating group 2CH2CH3 by     72.78928623923875     
 GROUPROTATION> Rotating group O2CH2CH3 by     160.7203958844614     
Qu       2059 E=      -85.4181703689 steps=  358 RMS= 0.61433E-04 Markov E=    -85.41756245     t=      285.2
 GROUPROTATION> Rotating group NH2 by    -50.31081126989775     
 GROUPROTATION> Rotating group 2CH2CH3 by     134.4060135246584     
Qu       2060 E=      -85.3195935374 steps=  263 RMS= 0.87302E-04 Markov E=    -85.41817037     t=      285.3
 GROUPROTATION> Rotating group COO by     87.49133746560757     
 GROUPROTATION> Rotating group NH2 by    -45.93556411360947     
 GROUPROTATION> Rotating group CH2CH32 by     101.0033519118601     
Qu       2061 E=      -85.1508192576 steps=  235 RMS= 0.67812E-04 Markov E=    -85.31959354     t=      285.5
 GROUPROTATION> Rotating group COO by     15.47147621713552     
 GROUPROTATION> Rotating group CH2CH31 by     54.47044878733431     
Qu       2062 E=      -85.1508192583 steps=  258 RMS= 0.46224E-04 Markov E=    -85.15081926     t=      285.6
 GROUPROTATION> Rotating group COO by    -59.09583451217769     
 GROUPROTATION> Rotating group NH2 by     87.59180692501677     
 GROUPROTATION> Rotating group AMIDE by     157.1089836490937     
 GROUPROTATION> Rotating group CH2CH31 by    -36.92962583657509     
 GROUPROTATION> Rotating group CH2CH32 by     149.1535484147240     
Qu       2063 E=      -80.9927373329 steps=  257 RMS= 0.66526E-04 Markov E=    -85.15081926     t=      285.8
 GROUPROTATION> Rotating group COO by     101.2958244283619     
 GROUPROTATION> Rotating group NH2 by    -128.0019945903574     
 GROUPROTATION> Rotating group 2CH2CH3 by     137.9691238343412     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.5517992335519     
Qu       2064 E=      -79.2530589189 steps=  220 RMS= 0.86411E-04 Markov E=    -85.15081926     t=      285.9
 GROUPROTATION> Rotating group COO by     135.1035248218957     
 GROUPROTATION> Rotating group NH2 by     125.8452257931742     
 GROUPROTATION> Rotating group AMIDE by    -103.8576489129541     
 GROUPROTATION> Rotating group CH2CH31 by    -179.7218134855501     
 GROUPROTATION> Rotating group 2CH2CH3 by    -153.4143618852368     
Qu       2065 E=      -78.7526618590 steps=  277 RMS= 0.64479E-04 Markov E=    -85.15081926     t=      286.0
 GROUPROTATION> Rotating group NH2 by    -103.6132157850275     
 GROUPROTATION> Rotating group AMIDE by     119.9931577757237     
Qu       2066 E=      -83.4867385951 steps=  250 RMS= 0.91336E-04 Markov E=    -85.15081926     t=      286.2
 GROUPROTATION> Rotating group NH2 by     112.7140360108754     
 GROUPROTATION> Rotating group CH2CH32 by    -144.2015036971669     
 GROUPROTATION> Rotating group O2CH2CH3 by    -167.0430583299351     
Qu       2067 E=      -83.6314974364 steps=  254 RMS= 0.88969E-04 Markov E=    -85.15081926     t=      286.3
 GROUPROTATION> Rotating group NH2 by    -2.139358410453780     
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.90166567711354     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.8642128987130     
Qu       2068 E=      -84.1571303513 steps=  309 RMS= 0.45446E-04 Markov E=    -85.15081926     t=      286.5
 GROUPROTATION> Rotating group COO by     81.89356743815583     
 GROUPROTATION> Rotating group CH2CH31 by     96.55934169090921     
 GROUPROTATION> Rotating group O2CH2CH3 by    -44.32661587602399     
Qu       2069 E=      -85.1534410098 steps=  290 RMS= 0.66289E-04 Markov E=    -85.15081926     t=      286.7
 GROUPROTATION> Rotating group COO by     23.58402794156369     
 GROUPROTATION> Rotating group NH2 by    -110.1936333950892     
 GROUPROTATION> Rotating group AMIDE by    -23.42578281137573     
 GROUPROTATION> Rotating group CH2CH32 by    -124.3025720158441     
 GROUPROTATION> Rotating group 2CH2CH3 by     13.21600925153459     
Qu       2070 E=      -86.7342472006 steps=  215 RMS= 0.84601E-04 Markov E=    -85.15344101     t=      286.8
 GROUPROTATION> Rotating group COO by    -53.25421845801507     
 GROUPROTATION> Rotating group NH2 by     56.69179528468844     
 GROUPROTATION> Rotating group CH2CH32 by    -11.90080280635605     
 GROUPROTATION> Rotating group 2CH2CH3 by    -78.10020667545152     
Qu       2071 E=      -85.8238404247 steps=  279 RMS= 0.55371E-04 Markov E=    -86.73424720     t=      287.0
 GROUPROTATION> Rotating group NH2 by    -151.0509003547677     
 GROUPROTATION> Rotating group CH2CH32 by    -135.0201320049271     
Qu       2072 E=      -84.9311656757 steps=  273 RMS= 0.52777E-04 Markov E=    -85.82384042     t=      287.1
 GROUPROTATION> Rotating group COO by    -9.214075739225143     
 GROUPROTATION> Rotating group NH2 by     171.7261494371608     
 GROUPROTATION> Rotating group AMIDE by     134.0479270337881     
Qu       2073 E=      -85.4019836571 steps=  261 RMS= 0.55611E-04 Markov E=    -85.82384042     t=      287.3
 GROUPROTATION> Rotating group NH2 by     63.71582672806559     
Qu       2074 E=      -85.4019835895 steps=  228 RMS= 0.43068E-04 Markov E=    -85.40198366     t=      287.4
 GROUPROTATION> Rotating group COO by     160.3712513523148     
 GROUPROTATION> Rotating group NH2 by     8.779323431487711     
 GROUPROTATION> Rotating group CH2CH32 by     68.33649056934894     
Qu       2075 E=      -86.1888140816 steps=  228 RMS= 0.31774E-04 Markov E=    -85.40198359     t=      287.5
 GROUPROTATION> Rotating group NH2 by     165.3272851418175     
 GROUPROTATION> Rotating group CH2CH31 by     124.9540510752747     
 GROUPROTATION> Rotating group CH2CH32 by     52.52560596816782     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.4384350914564     
 GROUPROTATION> Rotating group O2CH2CH3 by    -72.58465615094339     
Qu       2076 E=      -81.2651027532 steps=  307 RMS= 0.64406E-04 Markov E=    -86.18881408     t=      287.7
 GROUPROTATION> Rotating group COO by     144.8795909184816     
Qu       2077 E=      -86.1849419993 steps=  201 RMS= 0.78320E-04 Markov E=    -86.18881408     t=      287.8
 GROUPROTATION> Rotating group COO by    -33.75249258630128     
 GROUPROTATION> Rotating group NH2 by    -20.56344508870695     
 GROUPROTATION> Rotating group AMIDE by    -179.4756171136561     
 GROUPROTATION> Rotating group CH2CH32 by    -106.7580905258432     
 GROUPROTATION> Rotating group 2CH2CH3 by    -3.397127051725093     
 GROUPROTATION> Rotating group O2CH2CH3 by    -65.41405750260803     
Qu       2078 E=      -82.3060183180 steps=  244 RMS= 0.43843E-04 Markov E=    -86.18494200     t=      287.9
 GROUPROTATION> Rotating group COO by     132.7411079939775     
 GROUPROTATION> Rotating group AMIDE by    -58.05473551044709     
Qu       2079 E=      -86.1888140273 steps=  239 RMS= 0.50044E-04 Markov E=    -86.18494200     t=      288.1
 GROUPROTATION> Rotating group NH2 by    -12.44718185233972     
 GROUPROTATION> Rotating group CH2CH32 by     19.13585055059913     
Qu       2080 E=      -86.1888139665 steps=  205 RMS= 0.68411E-04 Markov E=    -86.18881403     t=      288.2
 GROUPROTATION> Rotating group COO by    -62.15264425262386     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.1925636209469     
Qu       2081 E=      -83.3214108015 steps=  272 RMS= 0.99859E-04 Markov E=    -86.18881397     t=      288.3
 GROUPROTATION> Rotating group COO by     18.93525597990038     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.60275284519373     
Qu       2082 E=      -84.1318442379 steps=  341 RMS= 0.80625E-04 Markov E=    -83.32141080     t=      288.5
 GROUPROTATION> Rotating group COO by    -113.5176872357000     
 GROUPROTATION> Rotating group NH2 by     150.8458214357258     
 GROUPROTATION> Rotating group AMIDE by     27.45734351389583     
 GROUPROTATION> Rotating group CH2CH32 by    -173.7428551109522     
 GROUPROTATION> Rotating group 2CH2CH3 by    -105.9401538585906     
Qu       2083 E=      -76.6921322780 steps=  266 RMS= 0.52533E-04 Markov E=    -84.13184424     t=      288.7
 GROUPROTATION> Rotating group NH2 by     54.68450543463940     
 GROUPROTATION> Rotating group AMIDE by     30.60757809782568     
 GROUPROTATION> Rotating group CH2CH32 by    -145.7383624515675     
 GROUPROTATION> Rotating group O2CH2CH3 by    -94.74985736126615     
Qu       2084 E=      -85.2840932917 steps=  264 RMS= 0.45849E-04 Markov E=    -84.13184424     t=      288.8
 GROUPROTATION> Rotating group COO by    -23.66501195323142     
 GROUPROTATION> Rotating group NH2 by    -177.0948913902362     
 GROUPROTATION> Rotating group CH2CH31 by     39.28753500709517     
Qu       2085 E=      -85.7086364411 steps=  221 RMS= 0.64750E-04 Markov E=    -85.28409329     t=      289.0
 GROUPROTATION> Rotating group NH2 by     174.7789887125147     
 GROUPROTATION> Rotating group CH2CH32 by    -66.40204482794761     
 GROUPROTATION> Rotating group O2CH2CH3 by     11.00307539526177     
Qu       2086 E=      -83.7382227883 steps=  233 RMS= 0.28167E-04 Markov E=    -85.70863644     t=      289.1
 GROUPROTATION> Rotating group CH2CH31 by    -103.3477099474320     
 GROUPROTATION> Rotating group CH2CH32 by     169.5252866075016     
 GROUPROTATION> Rotating group 2CH2CH3 by     86.00104231304573     
Qu       2087 E=      -85.3369379854 steps=  270 RMS= 0.37268E-04 Markov E=    -85.70863644     t=      289.3
 GROUPROTATION> Rotating group COO by    -50.13813948776902     
 GROUPROTATION> Rotating group CH2CH31 by     146.6545780768953     
Qu       2088 E=      -83.5450167807 steps=  214 RMS= 0.95222E-04 Markov E=    -85.33693799     t=      289.4
 GROUPROTATION> Rotating group COO by    -143.4069887371370     
 GROUPROTATION> Rotating group CH2CH31 by    -89.00530483390315     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.8820305085732     
Qu       2089 E=      -85.7151805750 steps=  265 RMS= 0.46410E-04 Markov E=    -85.33693799     t=      289.5
Qu       2090 E=      -85.7151805750 steps=    0 RMS= 0.46410E-04 Markov E=    -85.71518058     t=      289.5
 GROUPROTATION> Rotating group COO by     133.1679690335515     
 GROUPROTATION> Rotating group CH2CH31 by    -7.248471685230715     
 GROUPROTATION> Rotating group 2CH2CH3 by    -107.6269225258243     
 GROUPROTATION> Rotating group O2CH2CH3 by    -169.2265668607261     
Qu       2091 E=      -82.6262480322 steps=  310 RMS= 0.35815E-04 Markov E=    -85.71518058     t=      289.7
 GROUPROTATION> Rotating group COO by     60.28231982142826     
 GROUPROTATION> Rotating group NH2 by     15.78642937403135     
 GROUPROTATION> Rotating group CH2CH32 by    -45.14207721023140     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.2711368650170     
Qu       2092 E=      -84.9048504495 steps=  247 RMS= 0.81892E-04 Markov E=    -85.71518058     t=      289.8
 GROUPROTATION> Rotating group COO by    -153.9614261742120     
 GROUPROTATION> Rotating group CH2CH31 by    -102.2467922876763     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.85373983320309     
Qu       2093 E=      -84.2287717434 steps=  256 RMS= 0.56903E-04 Markov E=    -84.90485045     t=      290.0
 GROUPROTATION> Rotating group COO by    -84.37664064132844     
 GROUPROTATION> Rotating group NH2 by     162.9783798461523     
 GROUPROTATION> Rotating group AMIDE by     48.80105394603496     
Qu       2094 E=      -84.3129261284 steps=  247 RMS= 0.56997E-04 Markov E=    -84.90485045     t=      290.1
 GROUPROTATION> Rotating group COO by    -4.414017058181368     
 GROUPROTATION> Rotating group NH2 by     87.54024609870936     
 GROUPROTATION> Rotating group AMIDE by     78.31627608205852     
 GROUPROTATION> Rotating group CH2CH31 by    -68.05207061878595     
 GROUPROTATION> Rotating group CH2CH32 by     58.71703288320121     
 GROUPROTATION> Rotating group 2CH2CH3 by     89.49607946038529     
Qu       2095 E=      -81.1273138199 steps=  300 RMS= 0.88317E-04 Markov E=    -84.31292613     t=      290.3
 GROUPROTATION> Rotating group COO by    -120.9639178845865     
 GROUPROTATION> Rotating group NH2 by    -49.84720618337585     
 GROUPROTATION> Rotating group CH2CH32 by    -24.18169573273309     
Qu       2096 E=      -84.3099743638 steps=  244 RMS= 0.31954E-04 Markov E=    -84.31292613     t=      290.4
 GROUPROTATION> Rotating group COO by     42.77970695998295     
 GROUPROTATION> Rotating group NH2 by    -25.78042894762341     
 GROUPROTATION> Rotating group CH2CH32 by    -166.3240903398265     
 GROUPROTATION> Rotating group O2CH2CH3 by    -75.13040316731448     
Qu       2097 E=      -85.9890587430 steps=  266 RMS= 0.78556E-04 Markov E=    -84.30997436     t=      290.6
 GROUPROTATION> Rotating group COO by   -7.2940777237844312E-002
 GROUPROTATION> Rotating group CH2CH32 by    -28.21476631655855     
 GROUPROTATION> Rotating group 2CH2CH3 by     131.5525857514095     
Qu       2098 E=      -81.0773814009 steps=  228 RMS= 0.44833E-04 Markov E=    -85.98905874     t=      290.7
 GROUPROTATION> Rotating group COO by     161.8711646813383     
 GROUPROTATION> Rotating group NH2 by    -173.5370378348647     
 GROUPROTATION> Rotating group AMIDE by     175.8864988553538     
 GROUPROTATION> Rotating group O2CH2CH3 by    -132.8320984403628     
Qu       2099 E=      -83.6585649938 steps=  270 RMS= 0.62179E-04 Markov E=    -85.98905874     t=      290.9
 GROUPROTATION> Rotating group COO by    -22.78776607005064     
 GROUPROTATION> Rotating group NH2 by    -51.82804948041029     
 GROUPROTATION> Rotating group CH2CH31 by    -162.1451238078511     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.887571677790791     
Qu       2100 E=      -85.2840932894 steps=  239 RMS= 0.86102E-04 Markov E=    -85.98905874     t=      291.0
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     156.3414280231258     
 GROUPROTATION> Rotating group NH2 by    -158.1393462792154     
 GROUPROTATION> Rotating group CH2CH31 by    -73.59995460255408     
 GROUPROTATION> Rotating group CH2CH32 by    -159.1562456893586     
 GROUPROTATION> Rotating group 2CH2CH3 by     25.41137069073887     
 GROUPROTATION> Rotating group O2CH2CH3 by     13.04977387955495     
Qu       2101 E=      -84.2321053073 steps=  310 RMS= 0.84571E-04 Markov E=    -85.98905874     t=      291.2
 GROUPROTATION> Rotating group COO by    -20.98322873962849     
 GROUPROTATION> Rotating group NH2 by    -123.9014135809106     
 GROUPROTATION> Rotating group CH2CH32 by    -159.9697813183054     
Qu       2102 E=      -84.8015688419 steps=  220 RMS= 0.78714E-04 Markov E=    -84.23210531     t=      291.3
 GROUPROTATION> Rotating group AMIDE by    -102.8063512900499     
Qu       2103 E=      -84.8015687611 steps=  262 RMS= 0.71932E-04 Markov E=    -84.80156884     t=      291.5
 GROUPROTATION> Rotating group COO by     66.72002449258289     
 GROUPROTATION> Rotating group CH2CH32 by     8.572278245481737     
Qu       2104 E=      -84.8015688286 steps=  228 RMS= 0.43662E-04 Markov E=    -84.80156876     t=      291.6
 GROUPROTATION> Rotating group COO by    -81.90402097222928     
 GROUPROTATION> Rotating group NH2 by     114.7438538218894     
 GROUPROTATION> Rotating group CH2CH31 by    -8.858568278635445     
 GROUPROTATION> Rotating group CH2CH32 by     151.3440939583825     
Qu       2105 E=      -85.7179248249 steps=  245 RMS= 0.34565E-04 Markov E=    -84.80156883     t=      291.7
 GROUPROTATION> Rotating group COO by    0.5456707201774513     
 GROUPROTATION> Rotating group AMIDE by     170.9940163968054     
Qu       2106 E=      -83.4575030780 steps=  212 RMS= 0.38702E-04 Markov E=    -85.71792482     t=      291.9
 GROUPROTATION> Rotating group COO by     59.64572117847416     
 GROUPROTATION> Rotating group O2CH2CH3 by   -0.9137359549452317     
Qu       2107 E=      -85.7179248113 steps=  218 RMS= 0.19482E-04 Markov E=    -85.71792482     t=      292.0
 GROUPROTATION> Rotating group COO by     42.36568571995306     
Qu       2108 E=      -85.7179246492 steps=  213 RMS= 0.83729E-04 Markov E=    -85.71792481     t=      292.1
 GROUPROTATION> Rotating group COO by     165.3580077994599     
 GROUPROTATION> Rotating group AMIDE by     77.38379383584881     
 GROUPROTATION> Rotating group CH2CH31 by     3.238777060961326     
 GROUPROTATION> Rotating group O2CH2CH3 by     11.16400874761919     
Qu       2109 E=      -85.7122268210 steps=  244 RMS= 0.42100E-04 Markov E=    -85.71792465     t=      292.2
 GROUPROTATION> Rotating group COO by     135.3646371789854     
 GROUPROTATION> Rotating group CH2CH31 by    -138.0032479218007     
Qu       2110 E=      -85.4890058834 steps=  219 RMS= 0.87194E-04 Markov E=    -85.71222682     t=      292.4
 GROUPROTATION> Rotating group COO by    -178.6069394844891     
 GROUPROTATION> Rotating group NH2 by    -80.56415530066063     
 GROUPROTATION> Rotating group AMIDE by    -82.33341656799071     
 GROUPROTATION> Rotating group CH2CH32 by    -5.120345438430869     
Qu       2111 E=      -82.4025847813 steps=  267 RMS= 0.30840E-04 Markov E=    -85.48900588     t=      292.5
 GROUPROTATION> Rotating group COO by    -161.3878124669313     
 GROUPROTATION> Rotating group AMIDE by     82.24808846003879     
 GROUPROTATION> Rotating group CH2CH31 by    -118.1675326472173     
 GROUPROTATION> Rotating group O2CH2CH3 by    -146.0095803430414     
Qu       2112 E=      -86.5595074321 steps=  320 RMS= 0.51124E-04 Markov E=    -85.48900588     t=      292.7
 GROUPROTATION> Rotating group NH2 by     65.28302587979489     
 GROUPROTATION> Rotating group CH2CH32 by     44.71984970923017     
 GROUPROTATION> Rotating group 2CH2CH3 by     116.4801403935914     
Qu       2113 E=      -84.3034104901 steps=  282 RMS= 0.82885E-04 Markov E=    -86.55950743     t=      292.9
 GROUPROTATION> Rotating group COO by    -147.2547365161229     
 GROUPROTATION> Rotating group 2CH2CH3 by     150.9219661572025     
Qu       2114 E=      -82.6990877525 steps=  254 RMS= 0.62093E-04 Markov E=    -86.55950743     t=      293.0
 GROUPROTATION> Rotating group NH2 by    -32.74006668539093     
 GROUPROTATION> Rotating group CH2CH31 by     90.71478305361727     
Qu       2115 E=      -87.2506570748 steps=  228 RMS= 0.97839E-04 Markov E=    -86.55950743     t=      293.1
 GROUPROTATION> Rotating group NH2 by     50.51323044453448     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.5825272789188     
 GROUPROTATION> Rotating group O2CH2CH3 by    -61.81800967303935     
Qu       2116 E=      -77.5173726762 steps=  269 RMS= 0.80452E-04 Markov E=    -87.25065707     t=      293.3
 GROUPROTATION> Rotating group NH2 by    -175.4370055950338     
 GROUPROTATION> Rotating group AMIDE by    -94.14437663969380     
 GROUPROTATION> Rotating group CH2CH31 by    -110.5455424342376     
 GROUPROTATION> Rotating group CH2CH32 by    -30.83534153652091     
Qu       2117 E=      -84.1859853066 steps=  232 RMS= 0.62205E-04 Markov E=    -87.25065707     t=      293.4
 GROUPROTATION> Rotating group COO by    -150.5245786324194     
 GROUPROTATION> Rotating group NH2 by    -22.36315978056690     
 GROUPROTATION> Rotating group CH2CH32 by    -138.5185868105243     
Qu       2118 E=      -83.4859636960 steps=  213 RMS= 0.48761E-04 Markov E=    -84.18598531     t=      293.5
 GROUPROTATION> Rotating group COO by    -99.97021267359706     
 GROUPROTATION> Rotating group CH2CH32 by     29.14721318398736     
Qu       2119 E=      -84.1810347833 steps=  233 RMS= 0.31241E-04 Markov E=    -84.18598531     t=      293.7
 GROUPROTATION> Rotating group COO by    -6.785250585747598     
 GROUPROTATION> Rotating group NH2 by     17.00970895283788     
 GROUPROTATION> Rotating group 2CH2CH3 by    -55.36106650756299     
Qu       2120 E=      -84.1810347832 steps=  334 RMS= 0.71691E-04 Markov E=    -84.18103478     t=      293.9
 GROUPROTATION> Rotating group COO by    -87.88584614362429     
 GROUPROTATION> Rotating group NH2 by    -41.28498491307281     
Qu       2121 E=      -84.1810347699 steps=  230 RMS= 0.46477E-04 Markov E=    -84.18103478     t=      294.0
 GROUPROTATION> Rotating group COO by     71.95714808597702     
 GROUPROTATION> Rotating group NH2 by     48.76044376886471     
 GROUPROTATION> Rotating group O2CH2CH3 by    -119.1641490039177     
Qu       2122 E=      -79.1718028204 steps=  236 RMS= 0.82612E-04 Markov E=    -84.18103477     t=      294.1
 GROUPROTATION> Rotating group NH2 by     85.56473203778171     
 GROUPROTATION> Rotating group AMIDE by     34.03828686252426     
 GROUPROTATION> Rotating group O2CH2CH3 by    -69.89565879729331     
Qu       2123 E=      -82.1247976703 steps=  303 RMS= 0.39295E-04 Markov E=    -84.18103477     t=      294.3
 GROUPROTATION> Rotating group CH2CH32 by    -115.9141266143318     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.3487500876174     
Qu       2124 E=      -84.3530468138 steps=  303 RMS= 0.85666E-04 Markov E=    -84.18103477     t=      294.5
 GROUPROTATION> Rotating group COO by    -46.50753341681332     
 GROUPROTATION> Rotating group NH2 by     42.77991188110734     
Qu       2125 E=      -84.3530467334 steps=  212 RMS= 0.91911E-04 Markov E=    -84.35304681     t=      294.6
 GROUPROTATION> Rotating group NH2 by     30.20526772532059     
 GROUPROTATION> Rotating group CH2CH31 by     43.09244810682450     
Qu       2126 E=      -84.3530468156 steps=  231 RMS= 0.29951E-04 Markov E=    -84.35304673     t=      294.7
 GROUPROTATION> Rotating group COO by     35.76484742817963     
 GROUPROTATION> Rotating group NH2 by     20.95279768630702     
 GROUPROTATION> Rotating group AMIDE by     132.6431420509171     
Qu       2127 E=      -85.9858078897 steps=  223 RMS= 0.42768E-04 Markov E=    -84.35304682     t=      294.9
 GROUPROTATION> Rotating group COO by    -77.64546817866392     
 GROUPROTATION> Rotating group NH2 by     6.760274091108371     
 GROUPROTATION> Rotating group CH2CH31 by    -43.70367456538457     
 GROUPROTATION> Rotating group CH2CH32 by     50.96848247400572     
 GROUPROTATION> Rotating group O2CH2CH3 by     174.4836149368762     
Qu       2128 E=      -84.2498358506 steps=  285 RMS= 0.50065E-04 Markov E=    -85.98580789     t=      295.0
 GROUPROTATION> Rotating group COO by     65.79300471590024     
 GROUPROTATION> Rotating group CH2CH31 by     10.05820394232937     
 GROUPROTATION> Rotating group 2CH2CH3 by    -94.58839134059848     
Qu       2129 E=      -85.3903507938 steps=  263 RMS= 0.76283E-04 Markov E=    -85.98580789     t=      295.2
 GROUPROTATION> Rotating group COO by     48.81312628807504     
Qu       2130 E=      -85.3903507792 steps=  214 RMS= 0.40264E-04 Markov E=    -85.39035079     t=      295.3
 GROUPROTATION> Rotating group CH2CH32 by     64.77075767096694     
 GROUPROTATION> Rotating group O2CH2CH3 by     86.28168399699194     
Qu       2131 E=      -85.9858079122 steps=  250 RMS= 0.55930E-04 Markov E=    -85.39035078     t=      295.4
 GROUPROTATION> Rotating group COO by     15.16898534597778     
 GROUPROTATION> Rotating group NH2 by     55.86273243716789     
 GROUPROTATION> Rotating group 2CH2CH3 by    -124.4088284296639     
Qu       2132 E=      -85.3903507078 steps=  247 RMS= 0.81172E-04 Markov E=    -85.98580791     t=      295.6
 GROUPROTATION> Rotating group NH2 by    -178.4139253936147     
 GROUPROTATION> Rotating group CH2CH31 by    -16.33585357487668     
 GROUPROTATION> Rotating group 2CH2CH3 by    -120.2249599564880     
 GROUPROTATION> Rotating group O2CH2CH3 by    -78.12580835108102     
Qu       2133 E=      -80.1638329479 steps=  313 RMS= 0.97188E-04 Markov E=    -85.39035071     t=      295.7
 GROUPROTATION> Rotating group COO by    -147.2931701226377     
Qu       2134 E=      -85.3892573322 steps=  209 RMS= 0.32866E-04 Markov E=    -85.39035071     t=      295.9
 GROUPROTATION> Rotating group COO by    -104.4718204744610     
 GROUPROTATION> Rotating group NH2 by    -67.85842235105136     
 GROUPROTATION> Rotating group AMIDE by     148.5357561717386     
Qu       2135 E=      -83.6538396047 steps=  231 RMS= 0.64261E-04 Markov E=    -85.38925733     t=      296.0
 GROUPROTATION> Rotating group COO by    -157.1976302172360     
 GROUPROTATION> Rotating group NH2 by     70.73495642641288     
 GROUPROTATION> Rotating group AMIDE by     133.8406131173002     
 GROUPROTATION> Rotating group O2CH2CH3 by     88.96227740565084     
Qu       2136 E=      -83.5694361009 steps=  240 RMS= 0.81966E-04 Markov E=    -85.38925733     t=      296.1
 GROUPROTATION> Rotating group NH2 by     12.35121599014195     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.79312913638845     
Qu       2137 E=      -83.5694361027 steps=  278 RMS= 0.54325E-04 Markov E=    -83.56943610     t=      296.3
 GROUPROTATION> Rotating group NH2 by    -29.64790899559509     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.7574187205268     
Qu       2138 E=      -82.7078776078 steps=  233 RMS= 0.62053E-04 Markov E=    -83.56943610     t=      296.4
 GROUPROTATION> Rotating group COO by     28.40469113495558     
Qu       2139 E=      -83.5694360023 steps=  211 RMS= 0.61398E-04 Markov E=    -83.56943610     t=      296.5
 GROUPROTATION> Rotating group COO by     127.5177845663562     
 GROUPROTATION> Rotating group NH2 by     115.7572216498674     
 GROUPROTATION> Rotating group CH2CH31 by    -126.0407473133235     
Qu       2140 E=      -83.4699515778 steps=  224 RMS= 0.27188E-04 Markov E=    -83.56943600     t=      296.6
 GROUPROTATION> Rotating group COO by    -70.10979285051171     
 GROUPROTATION> Rotating group NH2 by    -115.5386092108870     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.5046949474072     
Qu       2141 E=      -79.1083249501 steps=  219 RMS= 0.64981E-04 Markov E=    -83.46995158     t=      296.8
 GROUPROTATION> Rotating group COO by     26.84150987676575     
 GROUPROTATION> Rotating group CH2CH32 by    -97.04773543807991     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.2506198334718     
Qu       2142 E=      -79.7835392105 steps=  311 RMS= 0.74881E-04 Markov E=    -83.46995158     t=      297.0
 GROUPROTATION> Rotating group COO by    -40.76603890189202     
 GROUPROTATION> Rotating group AMIDE by    -149.1371738639374     
 GROUPROTATION> Rotating group CH2CH31 by     82.67696524374595     
 GROUPROTATION> Rotating group CH2CH32 by    -85.13429649593989     
Qu       2143 E=      -83.7129797900 steps=  243 RMS= 0.91009E-04 Markov E=    -79.78353921     t=      297.1
 GROUPROTATION> Rotating group NH2 by     67.44759399950404     
 GROUPROTATION> Rotating group 2CH2CH3 by    -179.8772475144349     
Qu       2144 E=      -86.1771712200 steps=  264 RMS= 0.70529E-04 Markov E=    -83.71297979     t=      297.2
 GROUPROTATION> Rotating group COO by    -143.6054259692121     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.1590756314620     
Qu       2145 E=      -82.9493614347 steps=  242 RMS= 0.73253E-04 Markov E=    -86.17717122     t=      297.4
 GROUPROTATION> Rotating group NH2 by     134.3119807379012     
 GROUPROTATION> Rotating group CH2CH31 by     97.89637446517904     
Qu       2146 E=      -86.1854967655 steps=  228 RMS= 0.28605E-04 Markov E=    -86.17717122     t=      297.5
 GROUPROTATION> Rotating group NH2 by    -52.94966516589072     
 GROUPROTATION> Rotating group AMIDE by     26.00989631560186     
 GROUPROTATION> Rotating group CH2CH31 by     55.12064058130843     
Qu       2147 E=      -86.1854967655 steps=  240 RMS= 0.22555E-04 Markov E=    -86.18549677     t=      297.6
 GROUPROTATION> Rotating group COO by    -46.34066107487858     
 GROUPROTATION> Rotating group CH2CH32 by     102.6110211968822     
Qu       2148 E=      -85.4231564079 steps=  226 RMS= 0.68321E-04 Markov E=    -86.18549677     t=      297.8
 GROUPROTATION> Rotating group CH2CH32 by     47.32003906105008     
Qu       2149 E=      -85.4231564084 steps=  234 RMS= 0.27874E-04 Markov E=    -85.42315641     t=      297.9
 GROUPROTATION> Rotating group NH2 by     124.2952316989551     
 GROUPROTATION> Rotating group AMIDE by     59.85082771005478     
 GROUPROTATION> Rotating group CH2CH32 by     111.2952627856927     
Qu       2150 E=      -83.9085184908 steps=  272 RMS= 0.80757E-04 Markov E=    -85.42315641     t=      298.0
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    -176.7353770935204     
 GROUPROTATION> Rotating group 2CH2CH3 by     24.75994339815097     
 GROUPROTATION> Rotating group O2CH2CH3 by     60.83075357732609     
Qu       2151 E=      -84.6049063934 steps=  285 RMS= 0.60206E-04 Markov E=    -85.42315641     t=      298.2
 GROUPROTATION> Rotating group COO by     126.0305873114985     
 GROUPROTATION> Rotating group NH2 by     119.4242002854177     
 GROUPROTATION> Rotating group CH2CH32 by     29.78636439375031     
 GROUPROTATION> Rotating group O2CH2CH3 by     145.0337842262094     
Qu       2152 E=      -83.9697495225 steps=  242 RMS= 0.36979E-04 Markov E=    -85.42315641     t=      298.3
 GROUPROTATION> Rotating group COO by     128.5323009899560     
 GROUPROTATION> Rotating group NH2 by    -155.7757935993833     
 GROUPROTATION> Rotating group AMIDE by    -110.7770619436287     
 GROUPROTATION> Rotating group 2CH2CH3 by    -77.96194191947852     
 GROUPROTATION> Rotating group O2CH2CH3 by     138.3870188530617     
Qu       2153 E=      -79.2430301231 steps=  227 RMS= 0.91005E-04 Markov E=    -83.96974952     t=      298.5
 GROUPROTATION> Rotating group COO by     58.63996086110882     
Qu       2154 E=      -83.9697494022 steps=  204 RMS= 0.73118E-04 Markov E=    -83.96974952     t=      298.6
Qu       2155 E=      -83.9697494022 steps=    0 RMS= 0.73118E-04 Markov E=    -83.96974940     t=      298.6
 GROUPROTATION> Rotating group NH2 by     108.0782854258062     
 GROUPROTATION> Rotating group AMIDE by     100.1322340908029     
Qu       2156 E=      -80.9318330345 steps=  250 RMS= 0.49213E-04 Markov E=    -83.96974940     t=      298.7
 GROUPROTATION> Rotating group COO by     135.8723446732703     
 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=      -83.1671720278 steps=  284 RMS= 0.31128E-04 Markov E=    -83.96974940     t=      298.9
 GROUPROTATION> Rotating group COO by     100.2633652877521     
 GROUPROTATION> Rotating group NH2 by    -140.2669569824772     
Qu       2158 E=      -82.1698912449 steps=  242 RMS= 0.92975E-04 Markov E=    -83.16717203     t=      299.0
 GROUPROTATION> Rotating group CH2CH32 by     119.5440117023418     
Qu       2159 E=      -85.4868627457 steps=  250 RMS= 0.64459E-04 Markov E=    -83.16717203     t=      299.1
 GROUPROTATION> Rotating group CH2CH31 by    -162.6851506197523     
Qu       2160 E=      -86.0338268130 steps=  217 RMS= 0.67160E-04 Markov E=    -85.48686275     t=      299.3
 GROUPROTATION> Rotating group AMIDE by     10.30118736627907     
 GROUPROTATION> Rotating group CH2CH32 by    -86.91423439218846     
 GROUPROTATION> Rotating group O2CH2CH3 by     18.00869762521758     
Qu       2161 E=      -86.6927264505 steps=  230 RMS= 0.27133E-04 Markov E=    -86.03382681     t=      299.4
 GROUPROTATION> Rotating group NH2 by     132.0717278539855     
 GROUPROTATION> Rotating group CH2CH32 by     8.541364963814928     
Qu       2162 E=      -85.9844385626 steps=  217 RMS= 0.47614E-04 Markov E=    -86.69272645     t=      299.5
 GROUPROTATION> Rotating group AMIDE by    -79.56851415065974     
Qu       2163 E=      -85.9844385781 steps=  255 RMS= 0.93306E-04 Markov E=    -85.98443856     t=      299.7
 GROUPROTATION> Rotating group NH2 by     153.1810836241914     
 GROUPROTATION> Rotating group CH2CH31 by     87.77787185147304     
 GROUPROTATION> Rotating group O2CH2CH3 by     113.9061850496032     
Qu       2164 E=      -81.4571858164 steps=  244 RMS= 0.79737E-04 Markov E=    -85.98443858     t=      299.8
 GROUPROTATION> Rotating group COO by    -108.9427086823633     
 GROUPROTATION> Rotating group NH2 by     157.8358724005358     
 GROUPROTATION> Rotating group CH2CH31 by    -95.83878048881010     
Qu       2165 E=      -84.8027185981 steps=  230 RMS= 0.54814E-04 Markov E=    -85.98443858     t=      299.9
 GROUPROTATION> Rotating group COO by    -134.8543627035027     
 GROUPROTATION> Rotating group NH2 by     177.0917964354844     
Qu       2166 E=      -85.6395781306 steps=  220 RMS= 0.38883E-04 Markov E=    -85.98443858     t=      300.0
 GROUPROTATION> Rotating group NH2 by    -79.20307775482834     
 GROUPROTATION> Rotating group AMIDE by    -128.5038231892017     
 GROUPROTATION> Rotating group CH2CH32 by    -24.89647710300567     
 GROUPROTATION> Rotating group O2CH2CH3 by     173.9771185162834     
Qu       2167 E=      -82.2866858304 steps=  260 RMS= 0.72899E-04 Markov E=    -85.63957813     t=      300.2
 GROUPROTATION> Rotating group COO by    -162.1934581565258     
 GROUPROTATION> Rotating group CH2CH31 by    -6.387615870209326     
 GROUPROTATION> Rotating group CH2CH32 by     29.31801393739706     
Qu       2168 E=      -85.6387847097 steps=  216 RMS= 0.27727E-04 Markov E=    -85.63957813     t=      300.3
 GROUPROTATION> Rotating group CH2CH32 by     150.9565777989417     
 GROUPROTATION> Rotating group 2CH2CH3 by     117.3808961436870     
Qu       2169 E=      -82.7462292005 steps=  230 RMS= 0.32927E-04 Markov E=    -85.63878471     t=      300.4
 GROUPROTATION> Rotating group COO by     62.49337782670609     
 GROUPROTATION> Rotating group NH2 by     99.52050437668196     
 GROUPROTATION> Rotating group O2CH2CH3 by    -18.23069773717108     
Qu       2170 E=      -86.6927264484 steps=  232 RMS= 0.17171E-04 Markov E=    -85.63878471     t=      300.6
 GROUPROTATION> Rotating group COO by    -19.56078327114347     
 GROUPROTATION> Rotating group CH2CH31 by     113.5814752574296     
 GROUPROTATION> Rotating group CH2CH32 by    -99.26028253473208     
Qu       2171 E=      -85.5302967301 steps=  229 RMS= 0.88574E-04 Markov E=    -86.69272645     t=      300.7
 GROUPROTATION> Rotating group COO by     143.5629362892116     
 GROUPROTATION> Rotating group NH2 by     3.250467119249789     
 GROUPROTATION> Rotating group AMIDE by    -170.4214339679537     
 GROUPROTATION> Rotating group CH2CH32 by    -92.35894384857890     
 GROUPROTATION> Rotating group O2CH2CH3 by    -52.43019536719130     
Qu       2172 E=      -84.3175454683 steps=  265 RMS= 0.49471E-04 Markov E=    -86.69272645     t=      300.8
 GROUPROTATION> Rotating group COO by     113.3140718046922     
 GROUPROTATION> Rotating group NH2 by    -133.6818838215560     
 GROUPROTATION> Rotating group CH2CH31 by    -118.5697858107602     
Qu       2173 E=      -81.1040686191 steps=  229 RMS= 0.66094E-04 Markov E=    -84.31754547     t=      301.0
Qu       2174 E=      -84.3175454683 steps=    0 RMS= 0.49471E-04 Markov E=    -84.31754547     t=      301.0
 GROUPROTATION> Rotating group COO by     60.83744443862398     
 GROUPROTATION> Rotating group NH2 by    -115.4340368571071     
Qu       2175 E=      -83.3591886037 steps=  223 RMS= 0.99262E-04 Markov E=    -84.31754547     t=      301.1
 GROUPROTATION> Rotating group NH2 by    -79.07061185708518     
 GROUPROTATION> Rotating group CH2CH31 by    -102.0617574695945     
 GROUPROTATION> Rotating group CH2CH32 by     33.34893692927752     
Qu       2176 E=      -80.9523543087 steps=  213 RMS= 0.91928E-04 Markov E=    -84.31754547     t=      301.2
 GROUPROTATION> Rotating group COO by    -72.21308596159194     
 GROUPROTATION> Rotating group NH2 by    -42.23414215314712     
 GROUPROTATION> Rotating group CH2CH32 by    -143.5873544091812     
Qu       2177 E=      -84.1876380158 steps=  221 RMS= 0.47206E-04 Markov E=    -84.31754547     t=      301.3
 GROUPROTATION> Rotating group COO by     59.12552056834129     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.7477032573254     
Qu       2178 E=      -81.9894438069 steps=  224 RMS= 0.96255E-04 Markov E=    -84.31754547     t=      301.5
 GROUPROTATION> Rotating group COO by    -178.2871570369865     
 GROUPROTATION> Rotating group CH2CH32 by    -146.4715655685882     
Qu       2179 E=      -84.1856915946 steps=  217 RMS= 0.17331E-04 Markov E=    -84.31754547     t=      301.6
 GROUPROTATION> Rotating group COO by     149.0229769297087     
 GROUPROTATION> Rotating group CH2CH31 by    -135.1078774966395     
 GROUPROTATION> Rotating group CH2CH32 by     123.5526041936775     
 GROUPROTATION> Rotating group 2CH2CH3 by    -9.274607894479498     
Qu       2180 E=      -82.0740641693 steps=  258 RMS= 0.34726E-04 Markov E=    -84.18569159     t=      301.7
 GROUPROTATION> Rotating group COO by    -75.06092217531312     
 GROUPROTATION> Rotating group AMIDE by    -153.9739576664266     
 GROUPROTATION> Rotating group 2CH2CH3 by    -68.31523927645263     
Qu       2181 E=      -86.5863289732 steps=  274 RMS= 0.37439E-04 Markov E=    -84.18569159     t=      301.9
 GROUPROTATION> Rotating group 2CH2CH3 by     23.39775309098745     
 GROUPROTATION> Rotating group O2CH2CH3 by    -104.2579528000870     
Qu       2182 E=      -80.8188704148 steps=  233 RMS= 0.51511E-04 Markov E=    -86.58632897     t=      302.0
 GROUPROTATION> Rotating group COO by    -117.8524647182426     
 GROUPROTATION> Rotating group NH2 by    -168.6623266296810     
 GROUPROTATION> Rotating group CH2CH31 by    -40.08369727626601     
 GROUPROTATION> Rotating group O2CH2CH3 by     164.8709785017269     
Qu       2183 E=      -82.8724504191 steps=  234 RMS= 0.81595E-04 Markov E=    -86.58632897     t=      302.1
 GROUPROTATION> Rotating group NH2 by     120.9590332165872     
 GROUPROTATION> Rotating group CH2CH31 by     102.2861075495379     
 GROUPROTATION> Rotating group CH2CH32 by     160.4552855903677     
 GROUPROTATION> Rotating group 2CH2CH3 by     108.6748193420113     
Qu       2184 E=      -82.6827474003 steps=  249 RMS= 0.35996E-04 Markov E=    -86.58632897     t=      302.3
 GROUPROTATION> Rotating group COO by    -138.7424965258424     
 GROUPROTATION> Rotating group NH2 by    -161.1008125659860     
 GROUPROTATION> Rotating group AMIDE by     71.56839650688347     
 GROUPROTATION> Rotating group CH2CH31 by     178.5031020558118     
 GROUPROTATION> Rotating group 2CH2CH3 by     124.6067502869053     
 GROUPROTATION> Rotating group O2CH2CH3 by    -142.4898518558219     
Qu       2185 E=      -78.0438364786 steps=  266 RMS= 0.76285E-04 Markov E=    -86.58632897     t=      302.4
 GROUPROTATION> Rotating group COO by    -23.71017496390841     
 GROUPROTATION> Rotating group NH2 by    -164.5390871097535     
 GROUPROTATION> Rotating group AMIDE by    -120.1447905603646     
 GROUPROTATION> Rotating group O2CH2CH3 by    -102.2899623967706     
Qu       2186 E=      -79.1826374037 steps=  255 RMS= 0.84688E-04 Markov E=    -86.58632897     t=      302.6
 GROUPROTATION> Rotating group CH2CH32 by     57.97193742563736     
Qu       2187 E=      -85.7069358031 steps=  239 RMS= 0.40851E-04 Markov E=    -86.58632897     t=      302.7
 GROUPROTATION> Rotating group COO by     153.7116438511717     
 GROUPROTATION> Rotating group NH2 by    -131.7647712627261     
 GROUPROTATION> Rotating group CH2CH31 by     24.37667740311150     
 GROUPROTATION> Rotating group CH2CH32 by     44.45283557859009     
 GROUPROTATION> Rotating group 2CH2CH3 by     116.9574781701788     
Qu       2188 E=      -83.8652351156 steps=  281 RMS= 0.62893E-04 Markov E=    -86.58632897     t=      302.9
 GROUPROTATION> Rotating group NH2 by     41.30431306777811     
 GROUPROTATION> Rotating group CH2CH32 by     17.80910258500565     
 GROUPROTATION> Rotating group O2CH2CH3 by     141.9106142183623     
Qu       2189 E=      -86.0338268351 steps=  294 RMS= 0.79846E-04 Markov E=    -86.58632897     t=      303.0
 GROUPROTATION> Rotating group COO by    -95.68139299592256     
 GROUPROTATION> Rotating group NH2 by     71.16313230841769     
 GROUPROTATION> Rotating group CH2CH31 by    -95.91027750169462     
Qu       2190 E=      -85.1113610120 steps=  240 RMS= 0.68903E-04 Markov E=    -86.03382684     t=      303.2
 GROUPROTATION> Rotating group NH2 by     163.4187764481181     
 GROUPROTATION> Rotating group AMIDE by     28.07882598131919     
 GROUPROTATION> Rotating group CH2CH31 by     129.2829910514764     
 GROUPROTATION> Rotating group O2CH2CH3 by    -79.87958347165319     
Qu       2191 E=      -86.6671359908 steps=  259 RMS= 0.40966E-04 Markov E=    -86.03382684     t=      303.3
 GROUPROTATION> Rotating group COO by    -65.76734023318635     
 GROUPROTATION> Rotating group NH2 by    -162.7640922818507     
Qu       2192 E=      -87.2506569112 steps=  242 RMS= 0.98171E-04 Markov E=    -86.66713599     t=      303.4
 GROUPROTATION> Rotating group AMIDE by     21.15953968562316     
Qu       2193 E=      -87.2506570758 steps=  226 RMS= 0.52084E-04 Markov E=    -87.25065691     t=      303.6
 GROUPROTATION> Rotating group COO by     167.6747568981638     
 GROUPROTATION> Rotating group AMIDE by     126.6657852387467     
 GROUPROTATION> Rotating group CH2CH32 by    -127.6041484883707     
 GROUPROTATION> Rotating group O2CH2CH3 by   -0.8672270378037417     
Qu       2194 E=      -81.9799893810 steps=  260 RMS= 0.76032E-04 Markov E=    -87.25065708     t=      303.7
 GROUPROTATION> Rotating group CH2CH31 by     22.72421429724645     
 GROUPROTATION> Rotating group CH2CH32 by     154.5093482527065     
Qu       2195 E=      -86.4240099773 steps=  223 RMS= 0.88268E-04 Markov E=    -87.25065708     t=      303.8
 GROUPROTATION> Rotating group COO by    -91.59114409012042     
 GROUPROTATION> Rotating group NH2 by     15.85262158925472     
 GROUPROTATION> Rotating group CH2CH31 by     175.9903863090372     
Qu       2196 E=      -84.3368088795 steps=  246 RMS= 0.71756E-04 Markov E=    -86.42400998     t=      304.0
 GROUPROTATION> Rotating group NH2 by     95.53728098999206     
 GROUPROTATION> Rotating group 2CH2CH3 by     168.5429576474178     
Qu       2197 E=      -85.0911159734 steps=  276 RMS= 0.68427E-04 Markov E=    -86.42400998     t=      304.1
 GROUPROTATION> Rotating group NH2 by    -163.4594198607391     
 GROUPROTATION> Rotating group CH2CH32 by     101.1980322829116     
Qu       2198 E=      -83.1185994315 steps=  239 RMS= 0.51114E-04 Markov E=    -85.09111597     t=      304.3
 GROUPROTATION> Rotating group COO by     106.7753721259464     
 GROUPROTATION> Rotating group AMIDE by     86.37725608198518     
 GROUPROTATION> Rotating group CH2CH31 by    -46.25401519802544     
Qu       2199 E=      -85.1323626250 steps=  279 RMS= 0.26869E-04 Markov E=    -85.09111597     t=      304.4
Qu       2200 E=      -85.1323626250 steps=    0 RMS= 0.26869E-04 Markov E=    -85.13236262     t=      304.4
Acceptance ratio for previous     50 steps=  0.4800  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     94.94501487162219     
 GROUPROTATION> Rotating group NH2 by    -24.82484730239245     
 GROUPROTATION> Rotating group CH2CH32 by    -110.3110534213515     
Qu       2201 E=      -84.8624180375 steps=  226 RMS= 0.33203E-04 Markov E=    -85.13236262     t=      304.6
 GROUPROTATION> Rotating group NH2 by     132.9762782354726     
 GROUPROTATION> Rotating group AMIDE by     108.9739185974460     
Qu       2202 E=      -82.4025846533 steps=  255 RMS= 0.73727E-04 Markov E=    -84.86241804     t=      304.7
 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=      -81.6792562234 steps=  278 RMS= 0.81456E-04 Markov E=    -84.86241804     t=      304.9
 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=      -82.0872319894 steps=  308 RMS= 0.60456E-04 Markov E=    -84.86241804     t=      305.1
 GROUPROTATION> Rotating group NH2 by     157.2854896916050     
 GROUPROTATION> Rotating group CH2CH31 by    -114.1134277167290     
 GROUPROTATION> Rotating group 2CH2CH3 by    -173.6668681437056     
Qu       2205 E=      -82.7771553516 steps=  292 RMS= 0.96413E-04 Markov E=    -84.86241804     t=      305.3
 GROUPROTATION> Rotating group COO by    -114.5933917602562     
 GROUPROTATION> Rotating group CH2CH31 by    -88.08066325825605     
 GROUPROTATION> Rotating group 2CH2CH3 by     124.7060407802726     
Qu       2206 E=      -85.6511575120 steps=  280 RMS= 0.59528E-04 Markov E=    -82.77715535     t=      305.4
 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=      -82.9544626867 steps=  222 RMS= 0.99267E-04 Markov E=    -85.65115751     t=      305.5
 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=      -80.9220117044 steps=  270 RMS= 0.76213E-04 Markov E=    -85.65115751     t=      305.7
 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=      -77.5540987622 steps=  244 RMS= 0.32548E-04 Markov E=    -85.65115751     t=      305.8
 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=      -83.9977805788 steps=  249 RMS= 0.79238E-04 Markov E=    -85.65115751     t=      306.0
 GROUPROTATION> Rotating group NH2 by    -41.99198927572281     
 GROUPROTATION> Rotating group AMIDE by    -137.8800973117217     
 GROUPROTATION> Rotating group CH2CH31 by     82.02225852185326     
Qu       2211 E=      -83.4746240385 steps=  240 RMS= 0.66822E-04 Markov E=    -83.99778058     t=      306.1
 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=      -84.3667857448 steps=  286 RMS= 0.62493E-04 Markov E=    -83.47462404     t=      306.3
 GROUPROTATION> Rotating group COO by    -169.1460316216520     
 GROUPROTATION> Rotating group NH2 by     78.00185143441766     
 GROUPROTATION> Rotating group CH2CH31 by     83.02395462881761     
 GROUPROTATION> Rotating group CH2CH32 by    -123.5169554373316     
 GROUPROTATION> Rotating group 2CH2CH3 by    -105.7993683376786     
Qu       2213 E=      -80.9049567578 steps=  224 RMS= 0.53428E-04 Markov E=    -84.36678574     t=      306.4
 GROUPROTATION> Rotating group NH2 by    -56.05821395652747     
 GROUPROTATION> Rotating group AMIDE by     160.2995128038051     
Qu       2214 E=      -82.8157685539 steps=  215 RMS= 0.56215E-04 Markov E=    -80.90495676     t=      306.5
 GROUPROTATION> Rotating group COO by     97.75229860234656     
 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=      -84.7323607782 steps=  233 RMS= 0.61271E-04 Markov E=    -82.81576855     t=      306.6
 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=      -82.5592284135 steps=  331 RMS= 0.57805E-04 Markov E=    -84.73236078     t=      306.8
 GROUPROTATION> Rotating group CH2CH31 by     178.5524895123004     
Qu       2217 E=      -80.0522035376 steps=  225 RMS= 0.49449E-04 Markov E=    -82.55922841     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=      -79.0315202248 steps=  265 RMS= 0.27198E-04 Markov E=    -82.55922841     t=      307.1
 GROUPROTATION> Rotating group COO by    -94.52404662366331     
 GROUPROTATION> Rotating group AMIDE by    -37.78254121956280     
Qu       2219 E=      -79.0331045109 steps=  225 RMS= 0.48934E-04 Markov E=    -79.03152022     t=      307.2
 GROUPROTATION> Rotating group COO by     74.03794097261741     
 GROUPROTATION> Rotating group NH2 by     73.71515253200050     
 GROUPROTATION> Rotating group AMIDE by    -15.68760690779519     
 GROUPROTATION> Rotating group CH2CH32 by    -66.91110888625056     
Qu       2220 E=      -78.4588876086 steps=  217 RMS= 0.89901E-04 Markov E=    -79.03310451     t=      307.3
 GROUPROTATION> Rotating group COO by     74.54980992937182     
 GROUPROTATION> Rotating group AMIDE by    -92.21420176425966     
 GROUPROTATION> Rotating group CH2CH31 by    -1.830499658910924     
Qu       2221 E=      -80.5444787529 steps=  270 RMS= 0.46210E-04 Markov E=    -78.45888761     t=      307.5
 GROUPROTATION> Rotating group COO by     92.26200127624259     
 GROUPROTATION> Rotating group NH2 by     11.15318985423638     
 GROUPROTATION> Rotating group AMIDE by    -77.33497490080153     
 GROUPROTATION> Rotating group CH2CH31 by    -35.36595869830003     
Qu       2222 E=      -81.1265140894 steps=  293 RMS= 0.90224E-04 Markov E=    -80.54447875     t=      307.7
 GROUPROTATION> Rotating group NH2 by    -110.1620209476029     
 GROUPROTATION> Rotating group CH2CH32 by    -74.11159890751117     
Qu       2223 E=      -82.9982897329 steps=  217 RMS= 0.40301E-04 Markov E=    -81.12651409     t=      307.8
 GROUPROTATION> Rotating group COO by    -151.2444362109182     
 GROUPROTATION> Rotating group NH2 by     141.7480839652841     
 GROUPROTATION> Rotating group CH2CH31 by     100.4142673544981     
Qu       2224 E=      -82.7344273118 steps=  202 RMS= 0.48385E-04 Markov E=    -82.99828973     t=      307.9
 GROUPROTATION> Rotating group NH2 by    -20.89613962583816     
 GROUPROTATION> Rotating group AMIDE by     58.66540368566520     
 GROUPROTATION> Rotating group CH2CH31 by     9.356185014977640     
Qu       2225 E=      -82.7344272848 steps=  226 RMS= 0.87854E-04 Markov E=    -82.73442731     t=      308.0
 GROUPROTATION> Rotating group AMIDE by     145.4735206633983     
Qu       2226 E=      -80.9405548952 steps=  224 RMS= 0.65597E-04 Markov E=    -82.73442728     t=      308.1
 GROUPROTATION> Rotating group COO by    -161.9166468049681     
Qu       2227 E=      -82.7369804898 steps=  200 RMS= 0.73971E-04 Markov E=    -82.73442728     t=      308.3
 GROUPROTATION> Rotating group COO by     45.93830660213184     
 GROUPROTATION> Rotating group CH2CH31 by    -170.2360197380303     
 GROUPROTATION> Rotating group CH2CH32 by    -108.7517148168754     
Qu       2228 E=      -75.8430128611 steps=  238 RMS= 0.38498E-04 Markov E=    -82.73698049     t=      308.4
 GROUPROTATION> Rotating group NH2 by     54.03336470036357     
 GROUPROTATION> Rotating group CH2CH32 by    -122.3547258555301     
Qu       2229 E=      -81.5290013713 steps=  225 RMS= 0.65707E-04 Markov E=    -82.73698049     t=      308.5
 GROUPROTATION> Rotating group NH2 by    -85.97305257056806     
 GROUPROTATION> Rotating group CH2CH32 by     103.1654406886971     
 GROUPROTATION> Rotating group O2CH2CH3 by     73.20623278923378     
Qu       2230 E=      -82.7369804887 steps=  337 RMS= 0.98820E-04 Markov E=    -81.52900137     t=      308.7
 GROUPROTATION> Rotating group COO by    -91.87183097080676     
 GROUPROTATION> Rotating group NH2 by     112.7809139469943     
 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=      -86.5955815518 steps=  261 RMS= 0.28841E-04 Markov E=    -82.73698049     t=      308.9
 GROUPROTATION> Rotating group COO by     2.294064499566169     
 GROUPROTATION> Rotating group NH2 by    -74.97500159494606     
 GROUPROTATION> Rotating group CH2CH32 by     101.9268427565838     
Qu       2232 E=      -84.9047985939 steps=  212 RMS= 0.95220E-04 Markov E=    -86.59558155     t=      309.0
 GROUPROTATION> Rotating group COO by     112.3953970648876     
Qu       2233 E=      -86.5993163551 steps=  209 RMS= 0.84984E-04 Markov E=    -86.59558155     t=      309.1
 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=      -86.6972040439 steps=  263 RMS= 0.67153E-04 Markov E=    -86.59931636     t=      309.2
 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=      -83.9869255176 steps=  267 RMS= 0.63932E-04 Markov E=    -86.69720404     t=      309.4
 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=      -84.5439235593 steps=  236 RMS= 0.44599E-04 Markov E=    -86.69720404     t=      309.5
 GROUPROTATION> Rotating group COO by    -64.39613119909093     
 GROUPROTATION> Rotating group NH2 by    -84.26377097664292     
 GROUPROTATION> Rotating group AMIDE by    -3.002643747808822     
Qu       2237 E=      -85.6330229334 steps=  220 RMS= 0.73752E-04 Markov E=    -86.69720404     t=      309.6
 GROUPROTATION> Rotating group NH2 by    -129.6378410695169     
 GROUPROTATION> Rotating group CH2CH32 by     152.4681273518960     
 GROUPROTATION> Rotating group 2CH2CH3 by    -57.14600458873507     
Qu       2238 E=      -84.9631954792 steps=  277 RMS= 0.71707E-04 Markov E=    -86.69720404     t=      309.8
 GROUPROTATION> Rotating group COO by    0.4390715652328581     
 GROUPROTATION> Rotating group NH2 by    -6.919747323845931     
Qu       2239 E=      -86.6972035904 steps=  183 RMS= 0.93529E-04 Markov E=    -86.69720404     t=      309.9
 GROUPROTATION> Rotating group COO by    -11.07273993656709     
 GROUPROTATION> Rotating group AMIDE by    -135.9067605376538     
Qu       2240 E=      -84.5439234685 steps=  218 RMS= 0.86519E-04 Markov E=    -86.69720359     t=      310.0
 GROUPROTATION> Rotating group COO by     179.9650033327489     
 GROUPROTATION> Rotating group NH2 by     149.0966381573199     
 GROUPROTATION> Rotating group CH2CH32 by    -88.58083505184200     
Qu       2241 E=      -85.7101845398 steps=  223 RMS= 0.36134E-04 Markov E=    -86.69720359     t=      310.1
 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=      -83.6037340854 steps=  263 RMS= 0.93229E-04 Markov E=    -85.71018454     t=      310.3
Qu       2243 E=      -85.7101845398 steps=    0 RMS= 0.36134E-04 Markov E=    -85.71018454     t=      310.3
 GROUPROTATION> Rotating group NH2 by    -142.4839270668317     
 GROUPROTATION> Rotating group AMIDE by    -28.01702983759984     
 GROUPROTATION> Rotating group CH2CH32 by    -11.86395542819498     
Qu       2244 E=      -86.4425260672 steps=  216 RMS= 0.44392E-04 Markov E=    -85.71018454     t=      310.4
 GROUPROTATION> Rotating group NH2 by     145.8996290799082     
 GROUPROTATION> Rotating group CH2CH31 by    -175.7358304053042     
Qu       2245 E=      -85.0990308631 steps=  237 RMS= 0.96355E-04 Markov E=    -86.44252607     t=      310.5
 GROUPROTATION> Rotating group O2CH2CH3 by    -165.1775528120769     
Qu       2246 E=      -82.9576864639 steps=  225 RMS= 0.43429E-04 Markov E=    -86.44252607     t=      310.7
 GROUPROTATION> Rotating group NH2 by     87.82945497939949     
 GROUPROTATION> Rotating group AMIDE by     157.5012089086460     
 GROUPROTATION> Rotating group 2CH2CH3 by    -149.3688806046001     
 GROUPROTATION> Rotating group O2CH2CH3 by    -122.8249968464698     
Qu       2247 E=      -81.5241934599 steps=  329 RMS= 0.46729E-04 Markov E=    -86.44252607     t=      310.9
 GROUPROTATION> Rotating group AMIDE by     74.26198175752089     
 GROUPROTATION> Rotating group CH2CH31 by    -6.276313779337621     
 GROUPROTATION> Rotating group CH2CH32 by     166.3605413707433     
 GROUPROTATION> Rotating group 2CH2CH3 by    -15.52917018846897     
Qu       2248 E=      -86.6988167367 steps=  269 RMS= 0.43998E-04 Markov E=    -86.44252607     t=      311.0
 GROUPROTATION> Rotating group NH2 by     42.63274843582515     
 GROUPROTATION> Rotating group CH2CH32 by    -120.4848669557254     
 GROUPROTATION> Rotating group O2CH2CH3 by    -24.40605816065727     
Qu       2249 E=      -86.4425260932 steps=  227 RMS= 0.82599E-04 Markov E=    -86.69881674     t=      311.1
 GROUPROTATION> Rotating group COO by     159.6197845637255     
 GROUPROTATION> Rotating group NH2 by    -72.33682805768142     
 GROUPROTATION> Rotating group CH2CH31 by    -48.25557966983643     
 GROUPROTATION> Rotating group O2CH2CH3 by     83.53070088528119     
Qu       2250 E=      -84.7303062699 steps=  237 RMS= 0.32179E-04 Markov E=    -86.44252609     t=      311.3
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     7.415748480819220     
 GROUPROTATION> Rotating group NH2 by     133.6560998693800     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.20393772821538     
Qu       2251 E=      -85.7101845363 steps=  317 RMS= 0.98208E-04 Markov E=    -86.44252609     t=      311.5
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.54238773175898     
Qu       2252 E=      -85.7101845385 steps=  289 RMS= 0.79552E-04 Markov E=    -85.71018454     t=      311.6
 GROUPROTATION> Rotating group COO by    -67.53187357366220     
 GROUPROTATION> Rotating group CH2CH32 by   -0.3754224060926825     
Qu       2253 E=      -85.7101844639 steps=  219 RMS= 0.42624E-04 Markov E=    -85.71018454     t=      311.7
 GROUPROTATION> Rotating group 2CH2CH3 by     120.0173931727398     
Qu       2254 E=      -83.1436697523 steps=  225 RMS= 0.80154E-04 Markov E=    -85.71018446     t=      311.9
 GROUPROTATION> Rotating group NH2 by    -154.1446924987848     
 GROUPROTATION> Rotating group CH2CH31 by    -89.10785164186549     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.7532782750334     
Qu       2255 E=      -84.3537487256 steps=  235 RMS= 0.30699E-04 Markov E=    -85.71018446     t=      312.0
 GROUPROTATION> Rotating group COO by     133.7180376366960     
Qu       2256 E=      -85.7071474250 steps=  208 RMS= 0.58805E-04 Markov E=    -85.71018446     t=      312.1
 GROUPROTATION> Rotating group NH2 by     104.8929374760795     
 GROUPROTATION> Rotating group CH2CH32 by     49.73015375947777     
 GROUPROTATION> Rotating group 2CH2CH3 by    -166.3902005227509     
Qu       2257 E=      -82.7103532683 steps=  372 RMS= 0.52760E-04 Markov E=    -85.70714743     t=      312.3
 GROUPROTATION> Rotating group COO by     140.8185542916257     
 GROUPROTATION> Rotating group NH2 by    -79.29778526924801     
 GROUPROTATION> Rotating group 2CH2CH3 by     107.4093489487698     
Qu       2258 E=      -83.9685844076 steps=  268 RMS= 0.53635E-04 Markov E=    -82.71035327     t=      312.5
 GROUPROTATION> Rotating group COO by     18.34397863420322     
 GROUPROTATION> Rotating group CH2CH31 by    -40.83155943234983     
 GROUPROTATION> Rotating group CH2CH32 by     13.50350979065318     
Qu       2259 E=      -83.9685842595 steps=  211 RMS= 0.84033E-04 Markov E=    -83.96858441     t=      312.6
Qu       2260 E=      -83.9685842595 steps=    0 RMS= 0.84033E-04 Markov E=    -83.96858426     t=      312.6
 GROUPROTATION> Rotating group COO by    -123.9861419673946     
 GROUPROTATION> Rotating group NH2 by    -63.25387688735928     
Qu       2261 E=      -84.3513561142 steps=  219 RMS= 0.80014E-04 Markov E=    -83.96858426     t=      312.7
 GROUPROTATION> Rotating group COO by     42.65619568223968     
 GROUPROTATION> Rotating group NH2 by     57.49754958612831     
 GROUPROTATION> Rotating group CH2CH31 by    -109.3764466331923     
Qu       2262 E=      -86.4326161000 steps=  260 RMS= 0.52306E-04 Markov E=    -84.35135611     t=      312.9
 GROUPROTATION> Rotating group COO by    -7.093404219676795     
 GROUPROTATION> Rotating group AMIDE by    -74.36116221091696     
 GROUPROTATION> Rotating group CH2CH32 by    -16.53155494736107     
 GROUPROTATION> Rotating group 2CH2CH3 by     178.0071824683770     
Qu       2263 E=      -83.4078140120 steps=  331 RMS= 0.65833E-04 Markov E=    -86.43261610     t=      313.1
 GROUPROTATION> Rotating group COO by    -90.76842958036248     
 GROUPROTATION> Rotating group CH2CH32 by     137.9907227405535     
Qu       2264 E=      -83.9200066103 steps=  233 RMS= 0.89689E-04 Markov E=    -86.43261610     t=      313.2
 GROUPROTATION> Rotating group COO by    -63.80341660533391     
 GROUPROTATION> Rotating group NH2 by     145.0842846383537     
 GROUPROTATION> Rotating group AMIDE by    -100.1254691503792     
 GROUPROTATION> Rotating group CH2CH32 by     157.1136611247069     
 GROUPROTATION> Rotating group O2CH2CH3 by     116.4660583807821     
Qu       2265 E=      -80.9892557975 steps=  313 RMS= 0.75479E-04 Markov E=    -86.43261610     t=      313.4
 GROUPROTATION> Rotating group NH2 by     91.15459274431807     
 GROUPROTATION> Rotating group CH2CH31 by     169.7283863869606     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.84233004004919     
Qu       2266 E=      -83.7382227879 steps=  258 RMS= 0.43210E-04 Markov E=    -86.43261610     t=      313.5
 GROUPROTATION> Rotating group COO by     173.5203690743012     
 GROUPROTATION> Rotating group NH2 by     33.00355060082619     
 GROUPROTATION> Rotating group CH2CH31 by     133.8484341926663     
Qu       2267 E=      -84.3505741506 steps=  220 RMS= 0.91822E-04 Markov E=    -86.43261610     t=      313.6
 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=      -84.7245002210 steps=  260 RMS= 0.91603E-04 Markov E=    -84.35057415     t=      313.8
 GROUPROTATION> Rotating group COO by    -51.06185293374330     
 GROUPROTATION> Rotating group NH2 by    -150.3207553940863     
 GROUPROTATION> Rotating group AMIDE by    -153.8017460829977     
Qu       2269 E=      -80.9382625470 steps=  205 RMS= 0.88536E-04 Markov E=    -84.72450022     t=      313.9
 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=      -83.4199949102 steps=  247 RMS= 0.91620E-04 Markov E=    -84.72450022     t=      314.0
 GROUPROTATION> Rotating group AMIDE by    -59.33243758216692     
Qu       2271 E=      -84.7245002200 steps=  240 RMS= 0.68720E-04 Markov E=    -84.72450022     t=      314.2
 GROUPROTATION> Rotating group CH2CH32 by     149.2369294161502     
 GROUPROTATION> Rotating group 2CH2CH3 by    -97.95787796594132     
Qu       2272 E=      -84.7211851564 steps=  228 RMS= 0.77554E-04 Markov E=    -84.72450022     t=      314.3
 GROUPROTATION> Rotating group COO by     23.31444342667712     
 GROUPROTATION> Rotating group NH2 by     73.72381818950315     
Qu       2273 E=      -84.1314083061 steps=  211 RMS= 0.65096E-04 Markov E=    -84.72118516     t=      314.4
 GROUPROTATION> Rotating group NH2 by     160.6100187736897     
 GROUPROTATION> Rotating group AMIDE by    -82.19957791030966     
Qu       2274 E=      -84.7211851584 steps=  262 RMS= 0.36955E-04 Markov E=    -84.13140831     t=      314.6
 GROUPROTATION> Rotating group COO by    -109.2791672019551     
 GROUPROTATION> Rotating group CH2CH32 by    -81.73232632919185     
 GROUPROTATION> Rotating group O2CH2CH3 by     37.04032566480733     
Qu       2275 E=      -84.7244769538 steps=  269 RMS= 0.93999E-04 Markov E=    -84.72118516     t=      314.7
 GROUPROTATION> Rotating group COO by     168.8651301226917     
 GROUPROTATION> Rotating group NH2 by    -104.4812338556359     
 GROUPROTATION> Rotating group CH2CH32 by    -156.4775157134256     
Qu       2276 E=      -82.2727717355 steps=  200 RMS= 0.91640E-04 Markov E=    -84.72447695     t=      314.8
 GROUPROTATION> Rotating group NH2 by    -158.9627065382875     
 GROUPROTATION> Rotating group AMIDE by     23.14483881626171     
 GROUPROTATION> Rotating group CH2CH31 by    -152.2512627297230     
 GROUPROTATION> Rotating group CH2CH32 by     109.0503504160499     
 GROUPROTATION> Rotating group O2CH2CH3 by     17.09115123823111     
Qu       2277 E=      -83.8361285698 steps=  243 RMS= 0.41725E-04 Markov E=    -82.27277174     t=      315.0
 GROUPROTATION> Rotating group COO by     14.41998588182767     
 GROUPROTATION> Rotating group CH2CH32 by     138.8539719634979     
Qu       2278 E=      -81.9592922065 steps=  203 RMS= 0.78599E-04 Markov E=    -83.83612857     t=      315.1
 GROUPROTATION> Rotating group COO by     66.20452174179863     
 GROUPROTATION> Rotating group NH2 by    -37.64460997170411     
Qu       2279 E=      -83.8361285143 steps=  210 RMS= 0.75002E-04 Markov E=    -83.83612857     t=      315.2
 GROUPROTATION> Rotating group COO by    -157.1208083454934     
 GROUPROTATION> Rotating group AMIDE by    -97.01828339577014     
 GROUPROTATION> Rotating group CH2CH31 by    -95.17865651865795     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.63411162153109     
Qu       2280 E=      -84.1611680958 steps=  347 RMS= 0.65359E-04 Markov E=    -83.83612851     t=      315.4
 GROUPROTATION> Rotating group CH2CH32 by    -62.35954442919657     
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.14665208600929     
Qu       2281 E=      -84.0592136207 steps=  285 RMS= 0.54862E-04 Markov E=    -84.16116810     t=      315.6
 GROUPROTATION> Rotating group NH2 by    -46.29338672205142     
 GROUPROTATION> Rotating group AMIDE by     53.49698015976050     
 GROUPROTATION> Rotating group CH2CH31 by    -18.96974715325845     
Qu       2282 E=      -84.0592136116 steps=  223 RMS= 0.57737E-04 Markov E=    -84.05921362     t=      315.7
 GROUPROTATION> Rotating group COO by    -35.60758368425500     
 GROUPROTATION> Rotating group AMIDE by    -44.97700080079120     
 GROUPROTATION> Rotating group CH2CH31 by    -133.8121136894175     
 GROUPROTATION> Rotating group 2CH2CH3 by    -20.31790454282741     
Qu       2283 E=      -83.2958494826 steps=  233 RMS= 0.44096E-04 Markov E=    -84.05921361     t=      315.8
 GROUPROTATION> Rotating group COO by    -179.6885881736685     
 GROUPROTATION> Rotating group NH2 by   -0.6254957376085812     
 GROUPROTATION> Rotating group CH2CH31 by    -166.3184772915958     
 GROUPROTATION> Rotating group CH2CH32 by     16.73769817978972     
Qu       2284 E=      -83.2033544480 steps=  206 RMS= 0.99086E-04 Markov E=    -83.29584948     t=      315.9
 GROUPROTATION> Rotating group COO by    -112.1522559059048     
 GROUPROTATION> Rotating group NH2 by    -114.9209973187307     
 GROUPROTATION> Rotating group CH2CH31 by     150.5798478979018     
 GROUPROTATION> Rotating group 2CH2CH3 by     67.93156397199088     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.19984151414897     
Qu       2285 E=      -83.4551881037 steps=  264 RMS= 0.63676E-04 Markov E=    -83.20335445     t=      316.1
 GROUPROTATION> Rotating group NH2 by    -174.4283012853855     
 GROUPROTATION> Rotating group CH2CH31 by     63.14027400200850     
Qu       2286 E=      -83.2701596674 steps=  230 RMS= 0.20212E-04 Markov E=    -83.45518810     t=      316.2
 GROUPROTATION> Rotating group COO by     112.7708707503856     
 GROUPROTATION> Rotating group AMIDE by    -7.742861529034853     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.98245980622336     
Qu       2287 E=      -83.2713472588 steps=  294 RMS= 0.88291E-04 Markov E=    -83.27015967     t=      316.4
 GROUPROTATION> Rotating group NH2 by     172.5070332040403     
 GROUPROTATION> Rotating group CH2CH32 by     135.1724876340253     
Qu       2288 E=      -84.3326770582 steps=  222 RMS= 0.86681E-04 Markov E=    -83.27134726     t=      316.5
 GROUPROTATION> Rotating group COO by    -111.7996371700632     
 GROUPROTATION> Rotating group O2CH2CH3 by     179.5340162143890     
Qu       2289 E=      -81.9966672134 steps=  251 RMS= 0.93828E-04 Markov E=    -84.33267706     t=      316.6
 GROUPROTATION> Rotating group COO by    -21.11337223311228     
 GROUPROTATION> Rotating group CH2CH31 by    -127.4395470281154     
Qu       2290 E=      -82.0869419253 steps=  237 RMS= 0.92328E-04 Markov E=    -84.33267706     t=      316.8
 GROUPROTATION> Rotating group CH2CH31 by     74.48514908426969     
 GROUPROTATION> Rotating group O2CH2CH3 by     104.2942102752233     
Qu       2291 E=      -81.9429269212 steps=  291 RMS= 0.69874E-04 Markov E=    -84.33267706     t=      316.9
 GROUPROTATION> Rotating group COO by    -87.86306177770071     
Qu       2292 E=      -84.3326771277 steps=  241 RMS= 0.69862E-04 Markov E=    -84.33267706     t=      317.1
 GROUPROTATION> Rotating group AMIDE by    -71.65341097884929     
 GROUPROTATION> Rotating group CH2CH32 by     73.74055165406909     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.75937621257864     
 GROUPROTATION> Rotating group O2CH2CH3 by    -70.23779524088536     
Qu       2293 E=      -83.6105253739 steps=  274 RMS= 0.82159E-04 Markov E=    -84.33267713     t=      317.2
 GROUPROTATION> Rotating group NH2 by     79.36796740721519     
 GROUPROTATION> Rotating group CH2CH32 by    -69.78838554421748     
 GROUPROTATION> Rotating group 2CH2CH3 by     176.0572678424057     
 GROUPROTATION> Rotating group O2CH2CH3 by     132.6066444132454     
Qu       2294 E=      -79.5752432469 steps=  241 RMS= 0.48117E-04 Markov E=    -83.61052537     t=      317.4
 GROUPROTATION> Rotating group COO by    -161.0978704469473     
 GROUPROTATION> Rotating group NH2 by     174.3788479120097     
 GROUPROTATION> Rotating group CH2CH31 by    -157.7190304789512     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.5083426365340     
Qu       2295 E=      -79.6234123111 steps=  233 RMS= 0.54511E-04 Markov E=    -83.61052537     t=      317.5
 GROUPROTATION> Rotating group COO by     53.46015771564090     
 GROUPROTATION> Rotating group NH2 by     43.93027697406995     
 GROUPROTATION> Rotating group AMIDE by     107.3589758715985     
Qu       2296 E=      -85.7151805443 steps=  234 RMS= 0.42249E-04 Markov E=    -83.61052537     t=      317.6
 GROUPROTATION> Rotating group COO by     4.490956211181514     
 GROUPROTATION> Rotating group NH2 by     26.15025832620476     
Qu       2297 E=      -85.7151805332 steps=  193 RMS= 0.49569E-04 Markov E=    -85.71518054     t=      317.7
 GROUPROTATION> Rotating group COO by     178.9500198716455     
 GROUPROTATION> Rotating group AMIDE by    -127.3842143044762     
 GROUPROTATION> Rotating group 2CH2CH3 by     21.82998693445808     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.16514205942322     
Qu       2298 E=      -83.6115066298 steps=  250 RMS= 0.79842E-04 Markov E=    -85.71518053     t=      317.9
 GROUPROTATION> Rotating group COO by     82.81427486172699     
 GROUPROTATION> Rotating group NH2 by    -19.15515147997839     
 GROUPROTATION> Rotating group 2CH2CH3 by     141.7356660826426     
Qu       2299 E=      -81.6912545585 steps=  314 RMS= 0.95607E-04 Markov E=    -83.61150663     t=      318.1
 GROUPROTATION> Rotating group NH2 by     147.0988126885287     
 GROUPROTATION> Rotating group CH2CH31 by     102.4186254981260     
 GROUPROTATION> Rotating group CH2CH32 by     22.19707617405787     
 GROUPROTATION> Rotating group O2CH2CH3 by     54.77787550218549     
Qu       2300 E=      -83.2361254246 steps=  280 RMS= 0.72991E-04 Markov E=    -83.61150663     t=      318.2
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 COO by     60.83113685777267     
 GROUPROTATION> Rotating group NH2 by     47.20690517601245     
 GROUPROTATION> Rotating group CH2CH32 by     169.9403042614936     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.5993773233021     
Qu       2301 E=      -79.9715006998 steps=  284 RMS= 0.61012E-04 Markov E=    -83.23612542     t=      318.4
 GROUPROTATION> Rotating group COO by    -101.6290383593276     
 GROUPROTATION> Rotating group CH2CH31 by     71.09919209379987     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.2499796591813     
Qu       2302 E=      -83.2979816144 steps=  267 RMS= 0.68884E-04 Markov E=    -79.97150070     t=      318.6
 GROUPROTATION> Rotating group COO by    -120.7797666251102     
 GROUPROTATION> Rotating group NH2 by     169.2517427827601     
 GROUPROTATION> Rotating group AMIDE by     11.62409900662791     
Qu       2303 E=      -82.5316867708 steps=  209 RMS= 0.64415E-04 Markov E=    -83.29798161     t=      318.7
 GROUPROTATION> Rotating group COO by    -169.1985662114893     
 GROUPROTATION> Rotating group NH2 by     85.54265218475665     
 GROUPROTATION> Rotating group AMIDE by    -46.51119545024613     
 GROUPROTATION> Rotating group CH2CH31 by     178.0882488080089     
 GROUPROTATION> Rotating group CH2CH32 by    -31.68896233124799     
Qu       2304 E=      -83.3738321742 steps=  244 RMS= 0.56460E-04 Markov E=    -82.53168677     t=      318.8
 GROUPROTATION> Rotating group NH2 by    -18.95942049575140     
 GROUPROTATION> Rotating group 2CH2CH3 by     121.0408456818635     
Qu       2305 E=      -80.1331306290 steps=  230 RMS= 0.33656E-04 Markov E=    -83.37383217     t=      318.9
 GROUPROTATION> Rotating group NH2 by    -21.90272170056976     
 GROUPROTATION> Rotating group AMIDE by    -42.86370085625502     
 GROUPROTATION> Rotating group CH2CH31 by     64.91099342868577     
 GROUPROTATION> Rotating group CH2CH32 by    -58.79172961328009     
 GROUPROTATION> Rotating group 2CH2CH3 by    -26.60474660172223     
Qu       2306 E=      -83.4575030774 steps=  257 RMS= 0.61179E-04 Markov E=    -83.37383217     t=      319.1
 GROUPROTATION> Rotating group COO by     125.2764380753656     
 GROUPROTATION> Rotating group NH2 by     6.571166684646048     
 GROUPROTATION> Rotating group AMIDE by     127.9829004271650     
 GROUPROTATION> Rotating group CH2CH32 by    -99.73635743468161     
 GROUPROTATION> Rotating group 2CH2CH3 by    -81.24821799906974     
Qu       2307 E=      -85.7846324431 steps=  273 RMS= 0.32824E-04 Markov E=    -83.45750308     t=      319.2
 GROUPROTATION> Rotating group AMIDE by     61.09026719985989     
 GROUPROTATION> Rotating group CH2CH31 by     7.694625529038052     
 GROUPROTATION> Rotating group CH2CH32 by    -175.7637478912898     
 GROUPROTATION> Rotating group O2CH2CH3 by     117.1592629684476     
Qu       2308 E=      -85.7122268375 steps=  334 RMS= 0.69711E-04 Markov E=    -85.78463244     t=      319.4
 GROUPROTATION> Rotating group COO by     87.84691608991317     
 GROUPROTATION> Rotating group NH2 by    -33.62721097577037     
 GROUPROTATION> Rotating group AMIDE by     100.8858495927939     
Qu       2309 E=      -85.7520901960 steps=  263 RMS= 0.95493E-04 Markov E=    -85.71222684     t=      319.6
 GROUPROTATION> Rotating group NH2 by    -2.163013035912531     
Qu       2310 E=      -85.7520900694 steps=  148 RMS= 0.74784E-04 Markov E=    -85.75209020     t=      319.7
 GROUPROTATION> Rotating group COO by    -70.36004673656649     
 GROUPROTATION> Rotating group NH2 by     3.334830835046860     
 GROUPROTATION> Rotating group AMIDE by    -78.09409927099816     
 GROUPROTATION> Rotating group CH2CH31 by    -120.3771787453835     
Qu       2311 E=      -85.5270961139 steps=  268 RMS= 0.88543E-04 Markov E=    -85.75209007     t=      319.8
 GROUPROTATION> Rotating group COO by    -28.13823223964736     
 GROUPROTATION> Rotating group NH2 by     59.90199059323946     
Qu       2312 E=      -85.5270957467 steps=  206 RMS= 0.95173E-04 Markov E=    -85.52709611     t=      319.9
 GROUPROTATION> Rotating group NH2 by    -5.013454736411793     
 GROUPROTATION> Rotating group CH2CH32 by    -171.4485512791112     
Qu       2313 E=      -83.1574339749 steps=  240 RMS= 0.89215E-04 Markov E=    -85.52709575     t=      320.1
 GROUPROTATION> Rotating group COO by     34.73738534746185     
 GROUPROTATION> Rotating group NH2 by     67.31811688026204     
 GROUPROTATION> Rotating group CH2CH32 by     6.287074693653523     
Qu       2314 E=      -84.8624180705 steps=  220 RMS= 0.23893E-04 Markov E=    -85.52709575     t=      320.2
 GROUPROTATION> Rotating group COO by    -122.6878501449659     
 GROUPROTATION> Rotating group NH2 by    -101.7861373582691     
 GROUPROTATION> Rotating group AMIDE by     65.07531895155734     
 GROUPROTATION> Rotating group CH2CH32 by     50.43845329633728     
Qu       2315 E=      -85.5292402112 steps=  296 RMS= 0.72734E-04 Markov E=    -84.86241807     t=      320.4
 GROUPROTATION> Rotating group NH2 by     54.74403160863500     
Qu       2316 E=      -85.5292394989 steps=  205 RMS= 0.77922E-04 Markov E=    -85.52924021     t=      320.5
 GROUPROTATION> Rotating group NH2 by     115.7699928938061     
 GROUPROTATION> Rotating group AMIDE by     19.94901316238106     
 GROUPROTATION> Rotating group CH2CH32 by     137.9397508926061     
Qu       2317 E=      -85.1323626249 steps=  224 RMS= 0.22659E-04 Markov E=    -85.52923950     t=      320.6
 GROUPROTATION> Rotating group COO by     137.6051005317971     
 GROUPROTATION> Rotating group NH2 by     179.5168029689447     
 GROUPROTATION> Rotating group 2CH2CH3 by    -42.11033881758808     
Qu       2318 E=      -84.8624180693 steps=  301 RMS= 0.75582E-04 Markov E=    -85.52923950     t=      320.8
 GROUPROTATION> Rotating group AMIDE by    -165.4849661768748     
Qu       2319 E=      -83.2303356852 steps=  214 RMS= 0.36433E-04 Markov E=    -84.86241807     t=      320.9
 GROUPROTATION> Rotating group COO by    -20.97082919838668     
 GROUPROTATION> Rotating group NH2 by     113.4009429399232     
 GROUPROTATION> Rotating group 2CH2CH3 by    -160.8042003843895     
Qu       2320 E=      -79.2658619216 steps=  290 RMS= 0.58950E-04 Markov E=    -83.23033569     t=      321.1
 GROUPROTATION> Rotating group COO by     48.22090179777476     
 GROUPROTATION> Rotating group NH2 by    -124.3169248451304     
 GROUPROTATION> Rotating group CH2CH31 by    -21.76917883042975     
 GROUPROTATION> Rotating group 2CH2CH3 by    -70.65149634603341     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.5883031213008     
Qu       2321 E=      -82.2773115308 steps=  258 RMS= 0.41432E-04 Markov E=    -83.23033569     t=      321.2
 GROUPROTATION> Rotating group NH2 by    -32.01170398161432     
 GROUPROTATION> Rotating group 2CH2CH3 by     65.17476648901288     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.51557366042474     
Qu       2322 E=      -83.4015411972 steps=  336 RMS= 0.93037E-04 Markov E=    -82.27731153     t=      321.4
 GROUPROTATION> Rotating group COO by     108.1138792322259     
 GROUPROTATION> Rotating group NH2 by    -82.97039793402956     
 GROUPROTATION> Rotating group AMIDE by     103.2580555378167     
Qu       2323 E=      -84.4735518220 steps=  245 RMS= 0.80922E-04 Markov E=    -83.40154120     t=      321.6
 GROUPROTATION> Rotating group COO by     154.7018890999360     
 GROUPROTATION> Rotating group NH2 by     27.39094681031937     
 GROUPROTATION> Rotating group AMIDE by     96.91134228114103     
 GROUPROTATION> Rotating group CH2CH32 by    -9.761352539966417     
Qu       2324 E=      -84.4376465141 steps=  258 RMS= 0.35468E-04 Markov E=    -84.47355182     t=      321.7
 GROUPROTATION> Rotating group COO by     176.4135452724546     
 GROUPROTATION> Rotating group NH2 by    -20.05511591136488     
 GROUPROTATION> Rotating group AMIDE by     138.5508865428411     
 GROUPROTATION> Rotating group O2CH2CH3 by     28.44679118940801     
Qu       2325 E=      -82.4242415195 steps=  250 RMS= 0.69220E-04 Markov E=    -84.43764651     t=      321.8
 GROUPROTATION> Rotating group AMIDE by    -64.09524863817229     
 GROUPROTATION> Rotating group CH2CH31 by    -93.56835164150819     
 GROUPROTATION> Rotating group O2CH2CH3 by     120.7611060663657     
Qu       2326 E=      -79.4659357407 steps=  237 RMS= 0.43589E-04 Markov E=    -84.43764651     t=      322.0
 GROUPROTATION> Rotating group COO by     68.58145719083160     
Qu       2327 E=      -84.4376463558 steps=  204 RMS= 0.66173E-04 Markov E=    -84.43764651     t=      322.1
 GROUPROTATION> Rotating group AMIDE by     158.0729890887812     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.2027880020048     
Qu       2328 E=      -81.3501265891 steps=  252 RMS= 0.67394E-04 Markov E=    -84.43764636     t=      322.2
 GROUPROTATION> Rotating group COO by     43.82189874117719     
 GROUPROTATION> Rotating group NH2 by    -15.07527317884291     
 GROUPROTATION> Rotating group CH2CH31 by     111.2929791778526     
 GROUPROTATION> Rotating group CH2CH32 by     66.69556415873861     
Qu       2329 E=      -83.3469308595 steps=  218 RMS= 0.51329E-04 Markov E=    -84.43764636     t=      322.4
 GROUPROTATION> Rotating group COO by    -101.9263215727268     
Qu       2330 E=      -84.4389682945 steps=  213 RMS= 0.69753E-04 Markov E=    -84.43764636     t=      322.5
 GROUPROTATION> Rotating group COO by    -162.1242167856035     
 GROUPROTATION> Rotating group CH2CH31 by     99.78304862540288     
 GROUPROTATION> Rotating group CH2CH32 by     3.941012355640510     
Qu       2331 E=      -84.6941022392 steps=  225 RMS= 0.17257E-04 Markov E=    -84.43896829     t=      322.6
 GROUPROTATION> Rotating group NH2 by     159.2950428643818     
 GROUPROTATION> Rotating group AMIDE by     155.3601122230746     
 GROUPROTATION> Rotating group CH2CH32 by     147.0736443952175     
Qu       2332 E=      -81.9139935060 steps=  233 RMS= 0.38853E-04 Markov E=    -84.69410224     t=      322.7
 GROUPROTATION> Rotating group NH2 by     113.3868385512648     
 GROUPROTATION> Rotating group CH2CH31 by    -100.8567471357802     
 GROUPROTATION> Rotating group CH2CH32 by     161.3857241158319     
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.75423725919117     
Qu       2333 E=      -85.5369158414 steps=  268 RMS= 0.94655E-04 Markov E=    -84.69410224     t=      322.9
 GROUPROTATION> Rotating group CH2CH31 by    -41.67114829854738     
 GROUPROTATION> Rotating group CH2CH32 by     2.562365779826266     
Qu       2334 E=      -85.5369152432 steps=  217 RMS= 0.83672E-04 Markov E=    -85.53691584     t=      323.0
 GROUPROTATION> Rotating group COO by    -72.58822072993483     
 GROUPROTATION> Rotating group AMIDE by    -66.20763661302598     
 GROUPROTATION> Rotating group CH2CH32 by    -158.7158008953143     
Qu       2335 E=      -85.4947335773 steps=  246 RMS= 0.82023E-04 Markov E=    -85.53691524     t=      323.1
 GROUPROTATION> Rotating group COO by    -65.37280431240964     
 GROUPROTATION> Rotating group NH2 by    -92.23052846778464     
 GROUPROTATION> Rotating group CH2CH32 by    -46.61659578938338     
 GROUPROTATION> Rotating group 2CH2CH3 by     135.6915646533066     
 GROUPROTATION> Rotating group O2CH2CH3 by     37.35375538789098     
Qu       2336 E=      -81.2116655122 steps=  355 RMS= 0.62219E-04 Markov E=    -85.49473358     t=      323.3
Qu       2337 E=      -85.4947335773 steps=    0 RMS= 0.82023E-04 Markov E=    -85.49473358     t=      323.3
 GROUPROTATION> Rotating group NH2 by     92.37392117429432     
Qu       2338 E=      -84.8293447543 steps=  197 RMS= 0.49872E-04 Markov E=    -85.49473358     t=      323.4
 GROUPROTATION> Rotating group COO by    -164.4392653640139     
 GROUPROTATION> Rotating group NH2 by    -83.19832640386558     
 GROUPROTATION> Rotating group CH2CH32 by     118.6784861173686     
Qu       2339 E=      -85.5397290149 steps=  221 RMS= 0.19803E-04 Markov E=    -84.82934475     t=      323.6
 GROUPROTATION> Rotating group 2CH2CH3 by     91.31608861318090     
Qu       2340 E=      -82.0909705334 steps=  320 RMS= 0.49231E-04 Markov E=    -85.53972901     t=      323.8
 GROUPROTATION> Rotating group NH2 by     59.42734506542246     
 GROUPROTATION> Rotating group 2CH2CH3 by    -119.7257951982423     
Qu       2341 E=      -86.4353391576 steps=  245 RMS= 0.98270E-04 Markov E=    -85.53972901     t=      323.9
 GROUPROTATION> Rotating group COO by     138.2783007179632     
 GROUPROTATION> Rotating group AMIDE by     162.5862086064014     
 GROUPROTATION> Rotating group CH2CH32 by     70.46208776104010     
Qu       2342 E=      -81.9776241919 steps=  273 RMS= 0.33150E-04 Markov E=    -86.43533916     t=      324.1
 GROUPROTATION> Rotating group COO by     154.3707448378012     
 GROUPROTATION> Rotating group AMIDE by   -0.6936599663020915     
 GROUPROTATION> Rotating group O2CH2CH3 by     105.7446353647765     
Qu       2343 E=      -85.5369158430 steps=  249 RMS= 0.38467E-04 Markov E=    -86.43533916     t=      324.2
 GROUPROTATION> Rotating group COO by    -24.36668204262347     
 GROUPROTATION> Rotating group AMIDE by     11.66105091914591     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.2424773868291     
Qu       2344 E=      -82.0906124544 steps=  373 RMS= 0.61085E-04 Markov E=    -85.53691584     t=      324.4
 GROUPROTATION> Rotating group COO by     169.0765012535541     
 GROUPROTATION> Rotating group AMIDE by    -70.58891876967667     
 GROUPROTATION> Rotating group O2CH2CH3 by     65.44384610576085     
Qu       2345 E=      -85.3402127103 steps=  237 RMS= 0.94434E-04 Markov E=    -85.53691584     t=      324.6
 GROUPROTATION> Rotating group COO by     23.59960537984602     
 GROUPROTATION> Rotating group AMIDE by     106.5628949754395     
 GROUPROTATION> Rotating group CH2CH32 by    -7.565454483162223     
Qu       2346 E=      -83.2187723905 steps=  259 RMS= 0.93626E-04 Markov E=    -85.34021271     t=      324.7
 GROUPROTATION> Rotating group COO by    -30.34037414300749     
 GROUPROTATION> Rotating group AMIDE by    -154.5106609692811     
Qu       2347 E=      -83.1881748517 steps=  216 RMS= 0.27764E-04 Markov E=    -85.34021271     t=      324.8
 GROUPROTATION> Rotating group NH2 by    -158.8632423286066     
 GROUPROTATION> Rotating group AMIDE by     97.28640803358793     
 GROUPROTATION> Rotating group CH2CH31 by    -50.98610567810776     
 GROUPROTATION> Rotating group CH2CH32 by     103.3878045783622     
Qu       2348 E=      -81.7832883893 steps=  258 RMS= 0.80550E-04 Markov E=    -85.34021271     t=      325.0
 GROUPROTATION> Rotating group CH2CH31 by    -177.2332039440090     
 GROUPROTATION> Rotating group CH2CH32 by    -137.7729506955189     
Qu       2349 E=      -86.0398104257 steps=  265 RMS= 0.72782E-04 Markov E=    -85.34021271     t=      325.1
 GROUPROTATION> Rotating group COO by    -94.96834987382346     
 GROUPROTATION> Rotating group NH2 by    -127.1829358679221     
Qu       2350 E=      -84.9631953935 steps=  226 RMS= 0.58190E-04 Markov E=    -86.03981043     t=      325.2
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     69.43547264336601     
 GROUPROTATION> Rotating group CH2CH31 by    -142.6214019502193     
 GROUPROTATION> Rotating group CH2CH32 by    -40.47079221730619     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.29842857624091     
Qu       2351 E=      -86.4894037391 steps=  277 RMS= 0.36597E-04 Markov E=    -86.03981043     t=      325.4
 GROUPROTATION> Rotating group COO by    -15.33152019809655     
 GROUPROTATION> Rotating group CH2CH31 by    -59.91658759110157     
 GROUPROTATION> Rotating group CH2CH32 by     152.1213116861262     
Qu       2352 E=      -83.9887005994 steps=  264 RMS= 0.73485E-04 Markov E=    -86.48940374     t=      325.5
Qu       2353 E=      -86.4894037391 steps=    0 RMS= 0.36597E-04 Markov E=    -86.48940374     t=      325.5
 GROUPROTATION> Rotating group COO by     58.83512691339971     
 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=      -85.7700030118 steps=  276 RMS= 0.69854E-04 Markov E=    -86.48940374     t=      325.7
 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=      -84.9531580543 steps=  222 RMS= 0.96787E-04 Markov E=    -85.77000301     t=      325.8
 GROUPROTATION> Rotating group NH2 by     7.969088629121691     
 GROUPROTATION> Rotating group CH2CH31 by    -101.4539411104053     
Qu       2356 E=      -82.8676885682 steps=  231 RMS= 0.34839E-04 Markov E=    -84.95315805     t=      326.0
 GROUPROTATION> Rotating group NH2 by     176.8115987014315     
Qu       2357 E=      -85.7846324413 steps=  248 RMS= 0.84153E-04 Markov E=    -84.95315805     t=      326.1
 GROUPROTATION> Rotating group CH2CH32 by     140.3999385172685     
Qu       2358 E=      -86.4405628782 steps=  218 RMS= 0.23431E-04 Markov E=    -85.78463244     t=      326.2
 GROUPROTATION> Rotating group AMIDE by    0.2303891329869412     
 GROUPROTATION> Rotating group CH2CH32 by     31.68837688728242     
Qu       2359 E=      -86.4405628809 steps=  224 RMS= 0.48816E-04 Markov E=    -86.44056288     t=      326.3
 GROUPROTATION> Rotating group COO by    -39.51251138331236     
Qu       2360 E=      -86.4405627035 steps=  216 RMS= 0.86006E-04 Markov E=    -86.44056288     t=      326.5
 GROUPROTATION> Rotating group NH2 by    -121.8937436930130     
 GROUPROTATION> Rotating group CH2CH31 by     3.616026422089345     
 GROUPROTATION> Rotating group CH2CH32 by    -10.80032038463075     
Qu       2361 E=      -85.6256610954 steps=  213 RMS= 0.59916E-04 Markov E=    -86.44056270     t=      326.6
 GROUPROTATION> Rotating group COO by     114.4036565430821     
 GROUPROTATION> Rotating group 2CH2CH3 by    -115.5919580996022     
Qu       2362 E=      -83.7615341586 steps=  236 RMS= 0.67600E-04 Markov E=    -86.44056270     t=      326.7
 GROUPROTATION> Rotating group COO by     41.98395142204225     
 GROUPROTATION> Rotating group NH2 by     143.1213543865375     
 GROUPROTATION> Rotating group AMIDE by    -21.64294612996667     
 GROUPROTATION> Rotating group 2CH2CH3 by    -76.65800558509770     
 GROUPROTATION> Rotating group O2CH2CH3 by    -90.15563684410766     
Qu       2363 E=      -84.1318442326 steps=  248 RMS= 0.35866E-04 Markov E=    -86.44056270     t=      326.8
 GROUPROTATION> Rotating group AMIDE by    -92.94865714753827     
 GROUPROTATION> Rotating group CH2CH32 by     5.474382104629707     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.29214321996279     
Qu       2364 E=      -86.4405628786 steps=  289 RMS= 0.88402E-04 Markov E=    -86.44056270     t=      327.0
 GROUPROTATION> Rotating group NH2 by    -124.0629701564550     
 GROUPROTATION> Rotating group CH2CH31 by    -31.37233072185215     
 GROUPROTATION> Rotating group CH2CH32 by    -59.88105219825441     
Qu       2365 E=      -85.6256613271 steps=  240 RMS= 0.56469E-04 Markov E=    -86.44056288     t=      327.1
 GROUPROTATION> Rotating group AMIDE by    -136.8993491761630     
 GROUPROTATION> Rotating group CH2CH32 by     69.51461662934598     
Qu       2366 E=      -81.1596199325 steps=  237 RMS= 0.54727E-04 Markov E=    -85.62566133     t=      327.3
 GROUPROTATION> Rotating group COO by     151.0671688472638     
 GROUPROTATION> Rotating group CH2CH32 by    -115.1079517621616     
Qu       2367 E=      -83.6189458935 steps=  217 RMS= 0.89574E-04 Markov E=    -81.15961993     t=      327.4
 GROUPROTATION> Rotating group COO by     7.291415149843345     
 GROUPROTATION> Rotating group NH2 by     60.14959033321436     
 GROUPROTATION> Rotating group AMIDE by    -133.6006930858994     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.0150475457663     
Qu       2368 E=      -83.6882607522 steps=  267 RMS= 0.66225E-04 Markov E=    -83.61894589     t=      327.5
 GROUPROTATION> Rotating group COO by     44.87024989393621     
 GROUPROTATION> Rotating group NH2 by    -116.3624332555030     
 GROUPROTATION> Rotating group O2CH2CH3 by     99.43241927144771     
Qu       2369 E=      -86.0356174237 steps=  261 RMS= 0.58345E-04 Markov E=    -83.68826075     t=      327.7
 GROUPROTATION> Rotating group COO by    -28.26561007235201     
 GROUPROTATION> Rotating group NH2 by     120.2560094760565     
 GROUPROTATION> Rotating group CH2CH31 by    -21.69211224857104     
 GROUPROTATION> Rotating group 2CH2CH3 by     143.2926999897814     
 GROUPROTATION> Rotating group O2CH2CH3 by     5.609224794991476     
Qu       2370 E=      -81.4903715619 steps=  285 RMS= 0.34299E-04 Markov E=    -86.03561742     t=      327.8
 GROUPROTATION> Rotating group COO by    -42.52057779608252     
 GROUPROTATION> Rotating group NH2 by     166.2943750719705     
 GROUPROTATION> Rotating group CH2CH32 by    -138.9440196817234     
Qu       2371 E=      -84.9496848417 steps=  223 RMS= 0.29910E-04 Markov E=    -86.03561742     t=      328.0
 GROUPROTATION> Rotating group COO by     109.3942114746258     
 GROUPROTATION> Rotating group AMIDE by     13.93660045733702     
 GROUPROTATION> Rotating group CH2CH31 by     75.47502638585951     
 GROUPROTATION> Rotating group CH2CH32 by     167.3594559300419     
 GROUPROTATION> Rotating group 2CH2CH3 by    0.7694493041013661     
Qu       2372 E=      -85.7686125163 steps=  266 RMS= 0.42292E-04 Markov E=    -84.94968484     t=      328.1
 GROUPROTATION> Rotating group AMIDE by    -107.6371301141355     
 GROUPROTATION> Rotating group CH2CH31 by     62.83111948576971     
 GROUPROTATION> Rotating group CH2CH32 by     150.6383264484614     
Qu       2373 E=      -84.9053438938 steps=  278 RMS= 0.96828E-04 Markov E=    -85.76861252     t=      328.3
 GROUPROTATION> Rotating group AMIDE by     82.09966428504141     
 GROUPROTATION> Rotating group CH2CH31 by    -83.58037189877815     
 GROUPROTATION> Rotating group 2CH2CH3 by     75.83462645356279     
Qu       2374 E=      -80.9711941197 steps=  278 RMS= 0.87888E-04 Markov E=    -84.90534389     t=      328.4
 GROUPROTATION> Rotating group COO by     100.1566720861031     
 GROUPROTATION> Rotating group NH2 by     78.30334896603465     
 GROUPROTATION> Rotating group CH2CH32 by     75.51507294646373     
Qu       2375 E=      -85.8131345213 steps=  241 RMS= 0.86342E-04 Markov E=    -84.90534389     t=      328.6
 GROUPROTATION> Rotating group NH2 by     176.6558701964761     
 GROUPROTATION> Rotating group AMIDE by     69.38467951878447     
 GROUPROTATION> Rotating group CH2CH32 by    -125.9711386958848     
Qu       2376 E=      -85.3119097561 steps=  242 RMS= 0.48815E-04 Markov E=    -85.81313452     t=      328.7
 GROUPROTATION> Rotating group NH2 by     170.8240713838372     
 GROUPROTATION> Rotating group AMIDE by    -104.2384672766180     
 GROUPROTATION> Rotating group CH2CH31 by     90.78603318093663     
Qu       2377 E=      -86.4353391593 steps=  261 RMS= 0.56686E-04 Markov E=    -85.31190976     t=      328.8
 GROUPROTATION> Rotating group AMIDE by     129.9151621799469     
 GROUPROTATION> Rotating group CH2CH31 by    -58.72312668712540     
 GROUPROTATION> Rotating group CH2CH32 by     153.8176264943461     
Qu       2378 E=      -83.7365911721 steps=  267 RMS= 0.34310E-04 Markov E=    -86.43533916     t=      329.0
 GROUPROTATION> Rotating group NH2 by    -41.38195242651828     
 GROUPROTATION> Rotating group AMIDE by     13.37286720061451     
 GROUPROTATION> Rotating group CH2CH31 by    -116.1953545884868     
 GROUPROTATION> Rotating group O2CH2CH3 by    -47.39201941074597     
Qu       2379 E=      -84.2897004395 steps=  258 RMS= 0.46595E-04 Markov E=    -86.43533916     t=      329.1
 GROUPROTATION> Rotating group COO by    -74.72374959409915     
 GROUPROTATION> Rotating group CH2CH31 by    -117.6044229252221     
 GROUPROTATION> Rotating group CH2CH32 by    -112.9116684224502     
 GROUPROTATION> Rotating group 2CH2CH3 by     41.73444554681731     
 GROUPROTATION> Rotating group O2CH2CH3 by    -28.70832485905076     
Qu       2380 E=      -86.4894037378 steps=  258 RMS= 0.80635E-04 Markov E=    -84.28970044     t=      329.3
 GROUPROTATION> Rotating group NH2 by     20.84913493492713     
 GROUPROTATION> Rotating group AMIDE by    -51.14741664780760     
Qu       2381 E=      -86.4894037291 steps=  235 RMS= 0.40407E-04 Markov E=    -86.48940374     t=      329.4
 GROUPROTATION> Rotating group NH2 by     129.3120019143327     
 GROUPROTATION> Rotating group AMIDE by    -138.7173041986956     
 GROUPROTATION> Rotating group CH2CH32 by    -90.56992044128380     
Qu       2382 E=      -83.7315690024 steps=  220 RMS= 0.73740E-04 Markov E=    -86.48940373     t=      329.5
 GROUPROTATION> Rotating group COO by     134.7940084223128     
Qu       2383 E=      -86.4896840857 steps=  209 RMS= 0.60493E-04 Markov E=    -86.48940373     t=      329.7
 GROUPROTATION> Rotating group COO by     131.5993951355435     
 GROUPROTATION> Rotating group NH2 by    -143.0532899076287     
 GROUPROTATION> Rotating group AMIDE by     118.1327584967069     
 GROUPROTATION> Rotating group O2CH2CH3 by     28.86235306600215     
Qu       2384 E=      -85.6191389017 steps=  262 RMS= 0.83546E-04 Markov E=    -86.48968409     t=      329.8
 GROUPROTATION> Rotating group COO by    -160.8605402864156     
 GROUPROTATION> Rotating group NH2 by     78.53887789417109     
Qu       2385 E=      -86.4285838823 steps=  221 RMS= 0.92376E-04 Markov E=    -85.61913890     t=      329.9
 GROUPROTATION> Rotating group COO by    -14.08403015128341     
 GROUPROTATION> Rotating group NH2 by     92.20018196373275     
 GROUPROTATION> Rotating group CH2CH31 by     166.5180604361943     
Qu       2386 E=      -86.6671359895 steps=  245 RMS= 0.82829E-04 Markov E=    -86.42858388     t=      330.1
 GROUPROTATION> Rotating group COO by    -109.6805673842517     
 GROUPROTATION> Rotating group AMIDE by    -64.76087108229736     
 GROUPROTATION> Rotating group CH2CH31 by     96.86864179390169     
 GROUPROTATION> Rotating group CH2CH32 by     67.31118771206097     
Qu       2387 E=      -83.5952688186 steps=  261 RMS= 0.95616E-04 Markov E=    -86.66713599     t=      330.2
 GROUPROTATION> Rotating group COO by     169.9935415592076     
 GROUPROTATION> Rotating group NH2 by    0.7965411688555069     
 GROUPROTATION> Rotating group 2CH2CH3 by     51.08588863165128     
Qu       2388 E=      -83.5936223945 steps=  276 RMS= 0.53939E-04 Markov E=    -83.59526882     t=      330.4
Qu       2389 E=      -83.5936223945 steps=    0 RMS= 0.53939E-04 Markov E=    -83.59362239     t=      330.4
 GROUPROTATION> Rotating group COO by     117.0346792893065     
 GROUPROTATION> Rotating group AMIDE by    -177.1286340136747     
 GROUPROTATION> Rotating group O2CH2CH3 by     108.4410038916319     
Qu       2390 E=      -81.9083702061 steps=  282 RMS= 0.53396E-04 Markov E=    -83.59362239     t=      330.5
 GROUPROTATION> Rotating group COO by   -0.3159378385223066     
 GROUPROTATION> Rotating group NH2 by    -14.60723369749776     
 GROUPROTATION> Rotating group AMIDE by     27.62883263291332     
 GROUPROTATION> Rotating group CH2CH31 by    -158.9070555557568     
 GROUPROTATION> Rotating group CH2CH32 by    -87.41467905154691     
 GROUPROTATION> Rotating group O2CH2CH3 by     5.128746416988639     
Qu       2391 E=      -86.6671359909 steps=  248 RMS= 0.30050E-04 Markov E=    -83.59362239     t=      330.7
 GROUPROTATION> Rotating group NH2 by     105.0723942521460     
 GROUPROTATION> Rotating group AMIDE by    -57.69474278854834     
 GROUPROTATION> Rotating group CH2CH32 by    -66.46160324334551     
 GROUPROTATION> Rotating group 2CH2CH3 by     80.30928718303298     
 GROUPROTATION> Rotating group O2CH2CH3 by    -145.1119902107267     
Qu       2392 E=      -81.6794832352 steps=  261 RMS= 0.57406E-04 Markov E=    -86.66713599     t=      330.8
 GROUPROTATION> Rotating group COO by     127.4431762645817     
 GROUPROTATION> Rotating group NH2 by    -72.17539877519080     
Qu       2393 E=      -87.2505770781 steps=  232 RMS= 0.59634E-04 Markov E=    -86.66713599     t=      330.9
 GROUPROTATION> Rotating group CH2CH31 by     87.91732567593664     
 GROUPROTATION> Rotating group CH2CH32 by    -50.12858197456504     
Qu       2394 E=      -86.4750547218 steps=  223 RMS= 0.44668E-04 Markov E=    -87.25057708     t=      331.1
 GROUPROTATION> Rotating group COO by    -7.297261475194699     
 GROUPROTATION> Rotating group NH2 by     37.95324094055786     
 GROUPROTATION> Rotating group CH2CH31 by     54.57890754317317     
 GROUPROTATION> Rotating group 2CH2CH3 by    -30.61022788125136     
Qu       2395 E=      -85.0549107797 steps=  234 RMS= 0.93618E-04 Markov E=    -86.47505472     t=      331.2
 GROUPROTATION> Rotating group COO by    -41.52330167888943     
 GROUPROTATION> Rotating group NH2 by     150.9209615872549     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.404169196117838     
 GROUPROTATION> Rotating group O2CH2CH3 by     13.17829931154499     
Qu       2396 E=      -86.0356166314 steps=  224 RMS= 0.84596E-04 Markov E=    -86.47505472     t=      331.3
 GROUPROTATION> Rotating group COO by     6.374704150646942     
 GROUPROTATION> Rotating group AMIDE by    -32.99287486210731     
 GROUPROTATION> Rotating group CH2CH31 by     176.0428341600236     
 GROUPROTATION> Rotating group 2CH2CH3 by    -128.1820597738568     
Qu       2397 E=      -82.9493614831 steps=  279 RMS= 0.88905E-04 Markov E=    -86.03561663     t=      331.5
 GROUPROTATION> Rotating group COO by    -177.9385782010474     
 GROUPROTATION> Rotating group AMIDE by    -11.17126463857661     
 GROUPROTATION> Rotating group 2CH2CH3 by     145.6520326164967     
 GROUPROTATION> Rotating group O2CH2CH3 by    -140.8028706089086     
Qu       2398 E=      -82.5012972235 steps=  371 RMS= 0.87824E-04 Markov E=    -86.03561663     t=      331.7
 GROUPROTATION> Rotating group COO by     110.2868491623427     
 GROUPROTATION> Rotating group CH2CH31 by    -6.347162848924599     
 GROUPROTATION> Rotating group CH2CH32 by    -85.81342516540256     
Qu       2399 E=      -85.3776639170 steps=  229 RMS= 0.69329E-04 Markov E=    -86.03561663     t=      331.8
 GROUPROTATION> Rotating group COO by    -78.29315162682657     
 GROUPROTATION> Rotating group NH2 by    -90.71025604345917     
 GROUPROTATION> Rotating group AMIDE by     63.92081916022705     
 GROUPROTATION> Rotating group CH2CH32 by    -70.79731657950389     
Qu       2400 E=      -84.3409475878 steps=  262 RMS= 0.99369E-04 Markov E=    -85.37766392     t=      332.0
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 NH2 by     67.40379325258003     
 GROUPROTATION> Rotating group AMIDE by    -98.66581294907095     
 GROUPROTATION> Rotating group CH2CH31 by    -173.6484577365996     
Qu       2401 E=      -83.7522557180 steps=  288 RMS= 0.64910E-04 Markov E=    -85.37766392     t=      332.2
 GROUPROTATION> Rotating group COO by    -67.78034354905549     
 GROUPROTATION> Rotating group NH2 by    -173.4366249344755     
 GROUPROTATION> Rotating group AMIDE by     86.16512213763774     
Qu       2402 E=      -84.9800778719 steps=  260 RMS= 0.37579E-04 Markov E=    -85.37766392     t=      332.3
 GROUPROTATION> Rotating group COO by     166.0372255289622     
 GROUPROTATION> Rotating group AMIDE by     107.9746836090000     
 GROUPROTATION> Rotating group CH2CH31 by     91.88046781626574     
 GROUPROTATION> Rotating group CH2CH32 by     158.0568334418830     
Qu       2403 E=      -83.4330628475 steps=  311 RMS= 0.75567E-04 Markov E=    -84.98007787     t=      332.5
 GROUPROTATION> Rotating group CH2CH32 by    -55.40586227753590     
Qu       2404 E=      -84.9800778716 steps=  238 RMS= 0.51019E-04 Markov E=    -84.98007787     t=      332.6
 GROUPROTATION> Rotating group COO by     49.87034290351323     
 GROUPROTATION> Rotating group NH2 by    -23.34572295832251     
 GROUPROTATION> Rotating group AMIDE by    -101.4708774021742     
 GROUPROTATION> Rotating group CH2CH31 by    -148.9384730474353     
 GROUPROTATION> Rotating group CH2CH32 by    -176.2556491102315     
 GROUPROTATION> Rotating group O2CH2CH3 by    -6.282823258772321     
Qu       2405 E=      -86.2430234424 steps=  279 RMS= 0.93923E-04 Markov E=    -84.98007787     t=      332.8
 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=      -85.5270960677 steps=  253 RMS= 0.54195E-04 Markov E=    -86.24302344     t=      332.9
 GROUPROTATION> Rotating group CH2CH31 by     161.2290375719731     
 GROUPROTATION> Rotating group CH2CH32 by     83.05948116700529     
Qu       2407 E=      -84.1823448477 steps=  230 RMS= 0.74632E-04 Markov E=    -85.52709607     t=      333.1
 GROUPROTATION> Rotating group COO by     133.7248833704004     
 GROUPROTATION> Rotating group CH2CH32 by     60.78916344378703     
 GROUPROTATION> Rotating group O2CH2CH3 by    -46.29780147992653     
Qu       2408 E=      -84.1856986763 steps=  313 RMS= 0.66837E-04 Markov E=    -84.18234485     t=      333.2
 GROUPROTATION> Rotating group NH2 by     156.0618122717724     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.2566525172273     
Qu       2409 E=      -83.9977802564 steps=  219 RMS= 0.77951E-04 Markov E=    -84.18569868     t=      333.4
 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=      -84.7467735648 steps=  280 RMS= 0.68547E-04 Markov E=    -83.99778026     t=      333.5
 GROUPROTATION> Rotating group COO by    -140.1813801999988     
 GROUPROTATION> Rotating group NH2 by    -61.10216664896980     
 GROUPROTATION> Rotating group AMIDE by    -55.28759294115442     
 GROUPROTATION> Rotating group CH2CH31 by     83.86723823576754     
 GROUPROTATION> Rotating group CH2CH32 by    -170.6017815271187     
Qu       2411 E=      -82.7447207179 steps=  218 RMS= 0.88605E-04 Markov E=    -84.74677356     t=      333.6
 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=      -83.6402835263 steps=  276 RMS= 0.93569E-04 Markov E=    -84.74677356     t=      333.8
 GROUPROTATION> Rotating group NH2 by     31.63954236766310     
 GROUPROTATION> Rotating group AMIDE by     34.75059064232752     
Qu       2413 E=      -84.7467735276 steps=  220 RMS= 0.51800E-04 Markov E=    -84.74677356     t=      333.9
 GROUPROTATION> Rotating group NH2 by    -144.8071521963651     
 GROUPROTATION> Rotating group AMIDE by     22.73775364249013     
 GROUPROTATION> Rotating group CH2CH32 by    -107.1009043809165     
Qu       2414 E=      -83.0692738597 steps=  213 RMS= 0.39899E-04 Markov E=    -84.74677353     t=      334.0
 GROUPROTATION> Rotating group NH2 by    -43.04563730197500     
 GROUPROTATION> Rotating group AMIDE by    -53.86402490617332     
 GROUPROTATION> Rotating group CH2CH31 by    -172.9468244092682     
 GROUPROTATION> Rotating group 2CH2CH3 by    -177.7392015686766     
Qu       2415 E=      -79.2606614507 steps=  279 RMS= 0.76330E-04 Markov E=    -83.06927386     t=      334.2
 GROUPROTATION> Rotating group COO by    -98.59288522330188     
 GROUPROTATION> Rotating group CH2CH31 by     93.30697809938152     
 GROUPROTATION> Rotating group CH2CH32 by    -132.4266105481008     
Qu       2416 E=      -81.6628434390 steps=  207 RMS= 0.63908E-04 Markov E=    -83.06927386     t=      334.3
 GROUPROTATION> Rotating group COO by     96.77140190810559     
 GROUPROTATION> Rotating group AMIDE by     157.6268602597337     
 GROUPROTATION> Rotating group CH2CH31 by     54.18907855335787     
Qu       2417 E=      -78.7632175217 steps=  254 RMS= 0.16998E-04 Markov E=    -83.06927386     t=      334.5
 GROUPROTATION> Rotating group COO by    -18.13448367833768     
 GROUPROTATION> Rotating group CH2CH32 by    -43.52397987396732     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.8390838406886     
Qu       2418 E=      -84.9818996116 steps=  293 RMS= 0.90605E-04 Markov E=    -83.06927386     t=      334.6
 GROUPROTATION> Rotating group COO by    -101.7244795729403     
Qu       2419 E=      -84.9800778407 steps=  227 RMS= 0.84265E-04 Markov E=    -84.98189961     t=      334.7
 GROUPROTATION> Rotating group COO by    -73.36194892094352     
 GROUPROTATION> Rotating group NH2 by     150.5313316723566     
 GROUPROTATION> Rotating group CH2CH31 by    -43.40147340132178     
Qu       2420 E=      -85.8106610374 steps=  233 RMS= 0.26387E-04 Markov E=    -84.98007784     t=      334.9
 GROUPROTATION> Rotating group COO by     134.1357648490180     
 GROUPROTATION> Rotating group NH2 by    -98.88375692183321     
Qu       2421 E=      -84.9818996131 steps=  219 RMS= 0.41144E-04 Markov E=    -85.81066104     t=      335.0
 GROUPROTATION> Rotating group COO by    -102.8607932588349     
Qu       2422 E=      -84.9800778330 steps=  233 RMS= 0.96830E-04 Markov E=    -84.98189961     t=      335.1
 GROUPROTATION> Rotating group NH2 by     122.9244682555927     
 GROUPROTATION> Rotating group AMIDE by    -124.1090035604794     
 GROUPROTATION> Rotating group CH2CH32 by     156.4168024999585     
Qu       2423 E=      -84.5996763322 steps=  253 RMS= 0.40085E-04 Markov E=    -84.98007783     t=      335.3
 GROUPROTATION> Rotating group COO by     92.47994662677841     
 GROUPROTATION> Rotating group CH2CH32 by    -16.90677957183777     
 GROUPROTATION> Rotating group O2CH2CH3 by    -113.8295598143414     
Qu       2424 E=      -83.6314974162 steps=  246 RMS= 0.92129E-04 Markov E=    -84.98007783     t=      335.4
 GROUPROTATION> Rotating group COO by     22.92893590175115     
 GROUPROTATION> Rotating group NH2 by    -154.8421048259372     
 GROUPROTATION> Rotating group AMIDE by     88.13753291822078     
Qu       2425 E=      -83.8680807486 steps=  300 RMS= 0.50103E-04 Markov E=    -83.63149742     t=      335.6
 GROUPROTATION> Rotating group COO by    -127.0925301115325     
 GROUPROTATION> Rotating group NH2 by     156.3257032113141     
 GROUPROTATION> Rotating group AMIDE by     15.00334307074658     
 GROUPROTATION> Rotating group CH2CH32 by    -26.25789903231191     
Qu       2426 E=      -83.6324822998 steps=  211 RMS= 0.81357E-04 Markov E=    -83.86808075     t=      335.7
 GROUPROTATION> Rotating group COO by     135.2712827639899     
 GROUPROTATION> Rotating group NH2 by    -49.66729184354417     
Qu       2427 E=      -83.6314973452 steps=  191 RMS= 0.44943E-04 Markov E=    -83.63248230     t=      335.8
 GROUPROTATION> Rotating group COO by    -49.51863946877396     
 GROUPROTATION> Rotating group CH2CH31 by     154.7783334893666     
 GROUPROTATION> Rotating group CH2CH32 by    -79.58716543560273     
Qu       2428 E=      -83.4478847138 steps=  230 RMS= 0.52410E-04 Markov E=    -83.63149735     t=      335.9
 GROUPROTATION> Rotating group COO by    -107.3832337732246     
 GROUPROTATION> Rotating group NH2 by     152.5568620552511     
 GROUPROTATION> Rotating group CH2CH31 by    -27.90947142746717     
Qu       2429 E=      -84.6172060501 steps=  225 RMS= 0.28204E-04 Markov E=    -83.44788471     t=      336.1
 GROUPROTATION> Rotating group CH2CH31 by    -152.4576723594510     
 GROUPROTATION> Rotating group CH2CH32 by    -158.2030685873287     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.85965385984830     
Qu       2430 E=      -84.7469142384 steps=  268 RMS= 0.66642E-04 Markov E=    -84.61720605     t=      336.2
 GROUPROTATION> Rotating group COO by    -55.98861857013635     
 GROUPROTATION> Rotating group NH2 by     15.45344371946872     
Qu       2431 E=      -84.7469142247 steps=  207 RMS= 0.72840E-04 Markov E=    -84.74691424     t=      336.3
 GROUPROTATION> Rotating group CH2CH31 by     50.72765182903014     
 GROUPROTATION> Rotating group CH2CH32 by     133.2904691929544     
 GROUPROTATION> Rotating group 2CH2CH3 by     78.00208152483837     
Qu       2432 E=      -83.2375264112 steps=  215 RMS= 0.67138E-04 Markov E=    -84.74691422     t=      336.4
 GROUPROTATION> Rotating group NH2 by     55.53466351796492     
 GROUPROTATION> Rotating group AMIDE by     105.1374200379460     
 GROUPROTATION> Rotating group CH2CH32 by     167.8755803707857     
 GROUPROTATION> Rotating group 2CH2CH3 by     129.0821294215193     
Qu       2433 E=      -80.4287633044 steps=  292 RMS= 0.42159E-04 Markov E=    -84.74691422     t=      336.6
 GROUPROTATION> Rotating group COO by    -47.55804077956314     
 GROUPROTATION> Rotating group CH2CH32 by    -95.12388482783412     
Qu       2434 E=      -84.0665896110 steps=  211 RMS= 0.90989E-04 Markov E=    -84.74691422     t=      336.7
 GROUPROTATION> Rotating group NH2 by    -41.03389863922702     
 GROUPROTATION> Rotating group 2CH2CH3 by    -55.41929746935514     
Qu       2435 E=      -84.0665895325 steps=  238 RMS= 0.96893E-04 Markov E=    -84.06658961     t=      336.9
 GROUPROTATION> Rotating group NH2 by    -87.91404990320733     
 GROUPROTATION> Rotating group CH2CH31 by     132.7707893195372     
 GROUPROTATION> Rotating group CH2CH32 by     56.73483793200732     
Qu       2436 E=      -81.7558006894 steps=  231 RMS= 0.75186E-04 Markov E=    -84.06658953     t=      337.0
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.063980251995083     
Qu       2437 E=      -84.0665896149 steps=  197 RMS= 0.47992E-04 Markov E=    -84.06658953     t=      337.1
 GROUPROTATION> Rotating group NH2 by    -159.4927839500101     
 GROUPROTATION> Rotating group CH2CH31 by     68.13511201036363     
Qu       2438 E=      -81.7558007603 steps=  200 RMS= 0.80614E-04 Markov E=    -84.06658961     t=      337.2
 GROUPROTATION> Rotating group COO by     133.8476452386158     
 GROUPROTATION> Rotating group NH2 by    -13.83685753841851     
 GROUPROTATION> Rotating group O2CH2CH3 by     79.72477189967968     
Qu       2439 E=      -84.7480350965 steps=  247 RMS= 0.93378E-04 Markov E=    -84.06658961     t=      337.3
 GROUPROTATION> Rotating group NH2 by    -172.2919865729916     
 GROUPROTATION> Rotating group AMIDE by    -30.88841373059622     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.1960682907333     
 GROUPROTATION> Rotating group O2CH2CH3 by    -11.90445808599167     
Qu       2440 E=      -76.7234396275 steps=  207 RMS= 0.85882E-04 Markov E=    -84.74803510     t=      337.5
 GROUPROTATION> Rotating group COO by     108.1821069710770     
 GROUPROTATION> Rotating group NH2 by     16.53667376403910     
 GROUPROTATION> Rotating group CH2CH31 by     97.51460036125809     
Qu       2441 E=      -85.2832952678 steps=  220 RMS= 0.61116E-04 Markov E=    -84.74803510     t=      337.6
 GROUPROTATION> Rotating group NH2 by     111.8163200335740     
 GROUPROTATION> Rotating group AMIDE by     63.76410027002738     
 GROUPROTATION> Rotating group CH2CH31 by     5.274845343539187     
Qu       2442 E=      -84.2905605826 steps=  231 RMS= 0.74257E-04 Markov E=    -85.28329527     t=      337.7
 GROUPROTATION> Rotating group AMIDE by     20.65880400186900     
 GROUPROTATION> Rotating group O2CH2CH3 by    -8.905717094701883     
Qu       2443 E=      -84.2905606590 steps=  208 RMS= 0.53536E-04 Markov E=    -84.29056058     t=      337.8
 GROUPROTATION> Rotating group COO by    -138.3249548832754     
 GROUPROTATION> Rotating group NH2 by    -144.3854858655986     
 GROUPROTATION> Rotating group AMIDE by     152.3642662824195     
Qu       2444 E=      -82.3446681749 steps=  232 RMS= 0.84662E-04 Markov E=    -84.29056066     t=      338.0
 GROUPROTATION> Rotating group AMIDE by    -78.91442253555890     
 GROUPROTATION> Rotating group CH2CH32 by    -134.2629693672605     
Qu       2445 E=      -82.0321296339 steps=  236 RMS= 0.45146E-04 Markov E=    -84.29056066     t=      338.1
 GROUPROTATION> Rotating group COO by    -173.7444206134484     
 GROUPROTATION> Rotating group NH2 by    -112.0040893813560     
 GROUPROTATION> Rotating group AMIDE by    -20.32191100432249     
Qu       2446 E=      -85.2799306300 steps=  197 RMS= 0.61745E-04 Markov E=    -84.29056066     t=      338.2
 GROUPROTATION> Rotating group CH2CH31 by    -2.603694479455430     
 GROUPROTATION> Rotating group CH2CH32 by     76.52452622643838     
 GROUPROTATION> Rotating group 2CH2CH3 by    -31.44982869286988     
 GROUPROTATION> Rotating group O2CH2CH3 by    -57.04117294545962     
Qu       2447 E=      -83.9122868955 steps=  225 RMS= 0.94510E-04 Markov E=    -85.27993063     t=      338.3
 GROUPROTATION> Rotating group COO by    -37.62350424024341     
 GROUPROTATION> Rotating group NH2 by     122.2219230171934     
 GROUPROTATION> Rotating group AMIDE by    -154.0255542181110     
 GROUPROTATION> Rotating group CH2CH32 by    -120.9137631654991     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.0939936134345     
Qu       2448 E=      -76.0434024818 steps=  219 RMS= 0.65061E-04 Markov E=    -85.27993063     t=      338.4
 GROUPROTATION> Rotating group COO by     140.5732505737093     
 GROUPROTATION> Rotating group AMIDE by    -2.415286526533293     
 GROUPROTATION> Rotating group O2CH2CH3 by     84.29848648893928     
Qu       2449 E=      -85.8224632637 steps=  253 RMS= 0.39062E-04 Markov E=    -85.27993063     t=      338.6
 GROUPROTATION> Rotating group AMIDE by     122.0708052676505     
 GROUPROTATION> Rotating group CH2CH31 by     81.87518393194421     
Qu       2450 E=      -82.0070061560 steps=  323 RMS= 0.64638E-04 Markov E=    -85.82246326     t=      338.8
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    -77.84538942901166     
 GROUPROTATION> Rotating group CH2CH32 by    -104.6320723281289     
Qu       2451 E=      -84.9317153550 steps=  268 RMS= 0.46001E-04 Markov E=    -85.82246326     t=      338.9
 GROUPROTATION> Rotating group COO by     48.62979582183670     
 GROUPROTATION> Rotating group 2CH2CH3 by     82.58011719566389     
Qu       2452 E=      -85.4150941643 steps=  266 RMS= 0.57644E-04 Markov E=    -84.93171536     t=      339.1
 GROUPROTATION> Rotating group COO by    -140.2542886553940     
 GROUPROTATION> Rotating group CH2CH32 by     75.33060455318446     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.2774895443907     
Qu       2453 E=      -83.4478847141 steps=  242 RMS= 0.45260E-04 Markov E=    -85.41509416     t=      339.2
 GROUPROTATION> Rotating group COO by    -14.77837985718144     
 GROUPROTATION> Rotating group NH2 by    -122.5220937768745     
 GROUPROTATION> Rotating group CH2CH32 by    -140.0811903898320     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.38608031729134     
Qu       2454 E=      -85.1515219968 steps=  282 RMS= 0.60672E-04 Markov E=    -85.41509416     t=      339.4
 GROUPROTATION> Rotating group COO by     53.62617815619084     
 GROUPROTATION> Rotating group NH2 by    -97.01436526434156     
 GROUPROTATION> Rotating group CH2CH31 by    -23.96116434858264     
 GROUPROTATION> Rotating group CH2CH32 by    -110.6928919721516     
 GROUPROTATION> Rotating group 2CH2CH3 by     39.25840642119856     
Qu       2455 E=      -84.3437452440 steps=  259 RMS= 0.68081E-04 Markov E=    -85.41509416     t=      339.5
 GROUPROTATION> Rotating group NH2 by    -135.4787849666774     
 GROUPROTATION> Rotating group CH2CH32 by    -9.743799668848458     
 GROUPROTATION> Rotating group 2CH2CH3 by     2.579888702082394     
Qu       2456 E=      -85.7421429594 steps=  217 RMS= 0.27503E-04 Markov E=    -85.41509416     t=      339.6
 GROUPROTATION> Rotating group NH2 by    -88.80680597091899     
 GROUPROTATION> Rotating group CH2CH31 by    -73.86590635433947     
 GROUPROTATION> Rotating group CH2CH32 by    -177.9306044238638     
Qu       2457 E=      -85.7418415864 steps=  246 RMS= 0.65059E-04 Markov E=    -85.74214296     t=      339.8
 GROUPROTATION> Rotating group COO by    -1.158464757138447     
 GROUPROTATION> Rotating group AMIDE by     81.37139289207761     
 GROUPROTATION> Rotating group CH2CH31 by    -23.00107765309849     
Qu       2458 E=      -85.7086364549 steps=  268 RMS= 0.33833E-04 Markov E=    -85.74184159     t=      339.9
 GROUPROTATION> Rotating group CH2CH31 by    -101.6603511409294     
Qu       2459 E=      -83.1752546876 steps=  239 RMS= 0.56646E-04 Markov E=    -85.70863645     t=      340.0
 GROUPROTATION> Rotating group COO by    -102.5935400141976     
 GROUPROTATION> Rotating group NH2 by    -88.98046435954684     
 GROUPROTATION> Rotating group AMIDE by    -91.49325618610440     
 GROUPROTATION> Rotating group O2CH2CH3 by    -12.58254785215621     
Qu       2460 E=      -80.1983538458 steps=  267 RMS= 0.52367E-04 Markov E=    -83.17525469     t=      340.2
 GROUPROTATION> Rotating group COO by     111.6058562648793     
 GROUPROTATION> Rotating group NH2 by    -66.02482223379236     
 GROUPROTATION> Rotating group O2CH2CH3 by    -26.05467571895665     
Qu       2461 E=      -82.1671999179 steps=  248 RMS= 0.51270E-04 Markov E=    -83.17525469     t=      340.3
 GROUPROTATION> Rotating group NH2 by    -50.26443468931849     
 GROUPROTATION> Rotating group AMIDE by    -105.1803595304849     
 GROUPROTATION> Rotating group CH2CH31 by    -13.11838512083947     
 GROUPROTATION> Rotating group 2CH2CH3 by    -46.53192107612929     
Qu       2462 E=      -81.1599568907 steps=  284 RMS= 0.66840E-04 Markov E=    -83.17525469     t=      340.5
 GROUPROTATION> Rotating group COO by     37.78168945455791     
 GROUPROTATION> Rotating group NH2 by    -153.4934670522049     
 GROUPROTATION> Rotating group CH2CH32 by     103.0846144427393     
Qu       2463 E=      -82.4231136093 steps=  235 RMS= 0.80427E-04 Markov E=    -81.15995689     t=      340.6
 GROUPROTATION> Rotating group COO by    -6.019292691761651     
 GROUPROTATION> Rotating group NH2 by    -49.27522520821434     
 GROUPROTATION> Rotating group CH2CH31 by    -17.58191755308694     
 GROUPROTATION> Rotating group 2CH2CH3 by    -65.17562179861103     
 GROUPROTATION> Rotating group O2CH2CH3 by    -177.8679745170794     
Qu       2464 E=      -81.3501265716 steps=  227 RMS= 0.99111E-04 Markov E=    -82.42311361     t=      340.8
 GROUPROTATION> Rotating group NH2 by     136.3928506563078     
 GROUPROTATION> Rotating group CH2CH31 by    -164.0265594996273     
Qu       2465 E=      -84.2011818981 steps=  214 RMS= 0.85093E-04 Markov E=    -82.42311361     t=      340.9
 GROUPROTATION> Rotating group AMIDE by     155.6572195788189     
 GROUPROTATION> Rotating group CH2CH31 by    -163.7707544413299     
Qu       2466 E=      -85.7153264898 steps=  215 RMS= 0.53714E-04 Markov E=    -84.20118190     t=      341.0
 GROUPROTATION> Rotating group CH2CH31 by    -95.11249786472025     
 GROUPROTATION> Rotating group O2CH2CH3 by    -118.6174614185823     
Qu       2467 E=      -87.2595595438 steps=  261 RMS= 0.57710E-04 Markov E=    -85.71532649     t=      341.1
 GROUPROTATION> Rotating group NH2 by    -72.86574288761975     
 GROUPROTATION> Rotating group CH2CH32 by    -111.6188123313526     
Qu       2468 E=      -82.8585934424 steps=  229 RMS= 0.60981E-04 Markov E=    -87.25955954     t=      341.3
 GROUPROTATION> Rotating group COO by    -122.0779063407009     
 GROUPROTATION> Rotating group AMIDE by     94.19630382305559     
Qu       2469 E=      -87.2594825333 steps=  289 RMS= 0.50093E-04 Markov E=    -87.25955954     t=      341.4
 GROUPROTATION> Rotating group CH2CH32 by     71.48645619687618     
 GROUPROTATION> Rotating group O2CH2CH3 by     7.737226547039774     
Qu       2470 E=      -86.4353391596 steps=  226 RMS= 0.54504E-04 Markov E=    -87.25948253     t=      341.6
 GROUPROTATION> Rotating group COO by     133.6399246954510     
Qu       2471 E=      -86.4326145429 steps=  207 RMS= 0.98008E-04 Markov E=    -86.43533916     t=      341.7
 GROUPROTATION> Rotating group COO by     94.17458514068831     
 GROUPROTATION> Rotating group AMIDE by    -165.8098886055546     
 GROUPROTATION> Rotating group O2CH2CH3 by    -137.6905281005988     
Qu       2472 E=      -81.9429268071 steps=  239 RMS= 0.77981E-04 Markov E=    -86.43261454     t=      341.8
 GROUPROTATION> Rotating group COO by    -74.55422122209490     
 GROUPROTATION> Rotating group CH2CH31 by     135.3498377251865     
 GROUPROTATION> Rotating group 2CH2CH3 by    -54.52115788342332     
 GROUPROTATION> Rotating group O2CH2CH3 by    -55.78752672012862     
Qu       2473 E=      -84.3479212948 steps=  289 RMS= 0.38262E-04 Markov E=    -86.43261454     t=      342.0
 GROUPROTATION> Rotating group COO by     1.420173377935798     
 GROUPROTATION> Rotating group AMIDE by     30.18175613093738     
 GROUPROTATION> Rotating group CH2CH31 by     45.76197433974883     
 GROUPROTATION> Rotating group CH2CH32 by    -38.63596831484481     
Qu       2474 E=      -85.7196035211 steps=  243 RMS= 0.46189E-04 Markov E=    -84.34792129     t=      342.1
 GROUPROTATION> Rotating group COO by    -108.8257420917562     
 GROUPROTATION> Rotating group CH2CH31 by    -177.5676412257390     
 GROUPROTATION> Rotating group 2CH2CH3 by     16.38452108632279     
Qu       2475 E=      -86.4353391572 steps=  270 RMS= 0.83965E-04 Markov E=    -85.71960352     t=      342.3
 GROUPROTATION> Rotating group COO by    -137.2464515991853     
 GROUPROTATION> Rotating group NH2 by     79.53985164443706     
 GROUPROTATION> Rotating group AMIDE by    -114.8013472474693     
 GROUPROTATION> Rotating group CH2CH31 by     70.04251848729872     
 GROUPROTATION> Rotating group CH2CH32 by     95.33057488255395     
Qu       2476 E=      -83.7289276348 steps=  251 RMS= 0.58962E-04 Markov E=    -86.43533916     t=      342.4
 GROUPROTATION> Rotating group COO by    -66.32147875749151     
 GROUPROTATION> Rotating group NH2 by    -165.7771477122684     
 GROUPROTATION> Rotating group CH2CH32 by     153.1359796521885     
 GROUPROTATION> Rotating group O2CH2CH3 by    -8.180424652512125     
Qu       2477 E=      -82.8604230561 steps=  229 RMS= 0.35658E-04 Markov E=    -86.43533916     t=      342.5
 GROUPROTATION> Rotating group NH2 by     27.14548834612415     
 GROUPROTATION> Rotating group CH2CH31 by    -100.2644322367398     
 GROUPROTATION> Rotating group CH2CH32 by     176.1345090837525     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.7427798068713     
Qu       2478 E=      -84.5674933370 steps=  310 RMS= 0.73781E-04 Markov E=    -86.43533916     t=      342.7
 GROUPROTATION> Rotating group COO by     39.02754893798591     
 GROUPROTATION> Rotating group NH2 by     166.5937330972035     
 GROUPROTATION> Rotating group AMIDE by    -123.9875832104039     
 GROUPROTATION> Rotating group 2CH2CH3 by    -155.0591500781731     
Qu       2479 E=      -80.0162606093 steps=  241 RMS= 0.79408E-04 Markov E=    -86.43533916     t=      342.8
 GROUPROTATION> Rotating group COO by    -78.24875469188849     
 GROUPROTATION> Rotating group NH2 by    -44.68986710850512     
 GROUPROTATION> Rotating group AMIDE by     13.23336723001620     
 GROUPROTATION> Rotating group CH2CH32 by     79.48465717960310     
Qu       2480 E=      -83.7467036212 steps=  276 RMS= 0.38775E-04 Markov E=    -86.43533916     t=      343.0
 GROUPROTATION> Rotating group COO by    -62.07426261453758     
 GROUPROTATION> Rotating group NH2 by     96.55032782577108     
Qu       2481 E=      -85.9018717524 steps=  231 RMS= 0.45681E-04 Markov E=    -86.43533916     t=      343.1
 GROUPROTATION> Rotating group COO by     8.839938217275183     
 GROUPROTATION> Rotating group CH2CH31 by    -105.8847690972066     
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.23849809235814     
Qu       2482 E=      -85.7151805771 steps=  241 RMS= 0.35463E-04 Markov E=    -86.43533916     t=      343.3
 GROUPROTATION> Rotating group COO by    -161.6776620477567     
 GROUPROTATION> Rotating group NH2 by    -48.77815463616224     
 GROUPROTATION> Rotating group AMIDE by   -0.5153967004756455     
 GROUPROTATION> Rotating group CH2CH32 by     178.2199855874396     
 GROUPROTATION> Rotating group 2CH2CH3 by     1.124889730111436     
Qu       2483 E=      -85.7987153617 steps=  239 RMS= 0.96669E-04 Markov E=    -85.71518058     t=      343.4
 GROUPROTATION> Rotating group NH2 by    -151.3066261083143     
 GROUPROTATION> Rotating group CH2CH31 by     80.50568081797039     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.21366441220063     
Qu       2484 E=      -82.9215739615 steps=  277 RMS= 0.63002E-04 Markov E=    -85.79871536     t=      343.5
 GROUPROTATION> Rotating group COO by    -2.368706539864800     
 GROUPROTATION> Rotating group NH2 by    -34.70957874558103     
 GROUPROTATION> Rotating group AMIDE by    -58.89569030519906     
 GROUPROTATION> Rotating group 2CH2CH3 by     118.0136991072518     
Qu       2485 E=      -81.5290013710 steps=  370 RMS= 0.87560E-04 Markov E=    -85.79871536     t=      343.8
 GROUPROTATION> Rotating group NH2 by    -60.46957484011318     
 GROUPROTATION> Rotating group AMIDE by     135.7947811651463     
 GROUPROTATION> Rotating group CH2CH32 by    -46.39725848875045     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.6442542996907     
Qu       2486 E=      -81.3924386803 steps=  273 RMS= 0.40922E-04 Markov E=    -85.79871536     t=      343.9
 GROUPROTATION> Rotating group COO by    -21.65697153128927     
 GROUPROTATION> Rotating group AMIDE by     67.30014431923297     
 GROUPROTATION> Rotating group 2CH2CH3 by    -170.1302022574302     
Qu       2487 E=      -81.5290013714 steps=  301 RMS= 0.76936E-04 Markov E=    -85.79871536     t=      344.1
 GROUPROTATION> Rotating group COO by     163.1119716287014     
 GROUPROTATION> Rotating group AMIDE by     30.44828714407727     
 GROUPROTATION> Rotating group CH2CH32 by     169.4985613519016     
 GROUPROTATION> Rotating group O2CH2CH3 by     139.9424042393066     
Qu       2488 E=      -84.9048504499 steps=  279 RMS= 0.95948E-04 Markov E=    -85.79871536     t=      344.3
 GROUPROTATION> Rotating group COO by     140.4321395273614     
 GROUPROTATION> Rotating group CH2CH32 by     132.8387941108360     
 GROUPROTATION> Rotating group 2CH2CH3 by     137.9049699371512     
Qu       2489 E=      -83.7152856256 steps=  372 RMS= 0.87090E-04 Markov E=    -85.79871536     t=      344.5
 GROUPROTATION> Rotating group AMIDE by     46.80777651125698     
Qu       2490 E=      -85.8119220504 steps=  213 RMS= 0.61170E-04 Markov E=    -85.79871536     t=      344.6
 GROUPROTATION> Rotating group COO by     62.56934345668529     
 GROUPROTATION> Rotating group NH2 by     89.63285475154713     
 GROUPROTATION> Rotating group CH2CH31 by    -127.0575770843931     
 GROUPROTATION> Rotating group CH2CH32 by    -136.7239002720757     
Qu       2491 E=      -83.6037340977 steps=  232 RMS= 0.74513E-04 Markov E=    -85.81192205     t=      344.7
 GROUPROTATION> Rotating group NH2 by     129.9002743701993     
 GROUPROTATION> Rotating group AMIDE by     77.00428603565251     
 GROUPROTATION> Rotating group 2CH2CH3 by    -21.82948810077544     
Qu       2492 E=      -85.4008859317 steps=  265 RMS= 0.20420E-04 Markov E=    -85.81192205     t=      344.9
 GROUPROTATION> Rotating group NH2 by     107.4793089580123     
 GROUPROTATION> Rotating group CH2CH32 by     14.95495629618484     
 GROUPROTATION> Rotating group 2CH2CH3 by     22.81282707922687     
 GROUPROTATION> Rotating group O2CH2CH3 by     29.75525596100868     
Qu       2493 E=      -85.6330229921 steps=  279 RMS= 0.68592E-04 Markov E=    -85.40088593     t=      345.0
 GROUPROTATION> Rotating group NH2 by    -89.50856992032499     
Qu       2494 E=      -85.9890587156 steps=  211 RMS= 0.95222E-04 Markov E=    -85.63302299     t=      345.2
 GROUPROTATION> Rotating group NH2 by    -120.7802109986682     
Qu       2495 E=      -86.6972040425 steps=  208 RMS= 0.22672E-04 Markov E=    -85.98905872     t=      345.3
 GROUPROTATION> Rotating group COO by    -67.87946047467231     
Qu       2496 E=      -86.6972039899 steps=  221 RMS= 0.44513E-04 Markov E=    -86.69720404     t=      345.4
 GROUPROTATION> Rotating group COO by    -130.1016441722232     
Qu       2497 E=      -86.6988166826 steps=  212 RMS= 0.68787E-04 Markov E=    -86.69720399     t=      345.5
 GROUPROTATION> Rotating group AMIDE by    -149.8525364600950     
 GROUPROTATION> Rotating group CH2CH32 by     142.9530677082798     
Qu       2498 E=      -84.2031269667 steps=  218 RMS= 0.46786E-04 Markov E=    -86.69881668     t=      345.6
 GROUPROTATION> Rotating group COO by     150.4181947190833     
 GROUPROTATION> Rotating group NH2 by    -3.211861684082600     
 GROUPROTATION> Rotating group AMIDE by     108.6247680132527     
 GROUPROTATION> Rotating group CH2CH31 by    -131.6376010422436     
Qu       2499 E=      -85.7027423805 steps=  275 RMS= 0.63379E-04 Markov E=    -86.69881668     t=      345.8
 GROUPROTATION> Rotating group COO by    -147.7860292508388     
 GROUPROTATION> Rotating group NH2 by    -145.4041876865706     
 GROUPROTATION> Rotating group CH2CH31 by     24.16330043453683     
 GROUPROTATION> Rotating group O2CH2CH3 by     138.2388602666452     
Qu       2500 E=      -83.6015057851 steps=  245 RMS= 0.46979E-04 Markov E=    -85.70274238     t=      345.9
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 COO by     103.2189942053207     
 GROUPROTATION> Rotating group AMIDE by    -169.7991699397959     
 GROUPROTATION> Rotating group CH2CH31 by     65.17254670539624     
 GROUPROTATION> Rotating group 2CH2CH3 by    -65.64287598932283     
 GROUPROTATION> Rotating group O2CH2CH3 by    -72.70390437480923     
Qu       2501 E=      -83.6538395912 steps=  247 RMS= 0.88096E-04 Markov E=    -85.70274238     t=      346.1
 GROUPROTATION> Rotating group COO by     60.55037142532385     
Qu       2502 E=      -85.7027423759 steps=  211 RMS= 0.80628E-04 Markov E=    -85.70274238     t=      346.2
 GROUPROTATION> Rotating group COO by     34.42674143397321     
 GROUPROTATION> Rotating group NH2 by     53.12779314485140     
 GROUPROTATION> Rotating group O2CH2CH3 by    -155.2791474332661     
Qu       2503 E=      -82.5813227144 steps=  216 RMS= 0.66770E-04 Markov E=    -85.70274238     t=      346.3
 GROUPROTATION> Rotating group NH2 by     66.76050444125124     
Qu       2504 E=      -85.2791867347 steps=  201 RMS= 0.83858E-04 Markov E=    -85.70274238     t=      346.5
 GROUPROTATION> Rotating group COO by     2.009467150071158     
 GROUPROTATION> Rotating group CH2CH31 by     2.261460242946338     
Qu       2505 E=      -85.2791863993 steps=  180 RMS= 0.93685E-04 Markov E=    -85.27918673     t=      346.6
 GROUPROTATION> Rotating group AMIDE by    -169.2148045827973     
 GROUPROTATION> Rotating group CH2CH31 by    -43.65414102458647     
 GROUPROTATION> Rotating group CH2CH32 by    -52.38307428972750     
Qu       2506 E=      -83.2972320116 steps=  239 RMS= 0.55175E-04 Markov E=    -85.27918640     t=      346.7
 GROUPROTATION> Rotating group COO by     1.337516099885754     
 GROUPROTATION> Rotating group NH2 by    -148.6728418154665     
 GROUPROTATION> Rotating group CH2CH31 by    -139.9605839136328     
Qu       2507 E=      -83.1185993064 steps=  211 RMS= 0.54280E-04 Markov E=    -85.27918640     t=      346.8
 GROUPROTATION> Rotating group NH2 by    -61.04954761729841     
Qu       2508 E=      -83.1185991187 steps=  228 RMS= 0.90761E-04 Markov E=    -83.11859931     t=      346.9
 GROUPROTATION> Rotating group COO by    -3.378296790850963     
 GROUPROTATION> Rotating group NH2 by     54.09564189162548     
 GROUPROTATION> Rotating group AMIDE by    -22.62787784196579     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.5439313578290     
Qu       2509 E=      -83.7335907263 steps=  317 RMS= 0.47807E-04 Markov E=    -83.11859912     t=      347.1
 GROUPROTATION> Rotating group NH2 by     153.1032442014194     
 GROUPROTATION> Rotating group AMIDE by    -76.16039039112836     
 GROUPROTATION> Rotating group 2CH2CH3 by    -22.54968077042172     
 GROUPROTATION> Rotating group O2CH2CH3 by    -133.6175323192086     
Qu       2510 E=      -81.9479446358 steps=  402 RMS= 0.46272E-04 Markov E=    -83.73359073     t=      347.4
 GROUPROTATION> Rotating group COO by    -117.8370639147994     
 GROUPROTATION> Rotating group NH2 by     131.1158068025761     
 GROUPROTATION> Rotating group AMIDE by     35.06995254843782     
 GROUPROTATION> Rotating group CH2CH31 by     72.08624350085914     
 GROUPROTATION> Rotating group O2CH2CH3 by    -28.81540222943013     
Qu       2511 E=      -83.3485595976 steps=  307 RMS= 0.60235E-04 Markov E=    -83.73359073     t=      347.6
 GROUPROTATION> Rotating group COO by    0.7434921195359134     
 GROUPROTATION> Rotating group NH2 by     62.20072152432273     
 GROUPROTATION> Rotating group AMIDE by     135.5279398277475     
 GROUPROTATION> Rotating group CH2CH32 by     162.2320178823172     
Qu       2512 E=      -84.3288741415 steps=  231 RMS= 0.87711E-04 Markov E=    -83.34855960     t=      347.7
 GROUPROTATION> Rotating group CH2CH31 by     109.7527437035643     
Qu       2513 E=      -81.9362490442 steps=  234 RMS= 0.98799E-04 Markov E=    -84.32887414     t=      347.8
 GROUPROTATION> Rotating group COO by    -12.16329757950934     
 GROUPROTATION> Rotating group NH2 by     23.96243216754957     
 GROUPROTATION> Rotating group AMIDE by     128.5830725406442     
 GROUPROTATION> Rotating group CH2CH32 by     172.0301371298821     
 GROUPROTATION> Rotating group O2CH2CH3 by     127.8104178393815     
Qu       2514 E=      -85.2808225183 steps=  259 RMS= 0.41211E-04 Markov E=    -81.93624904     t=      348.0
 GROUPROTATION> Rotating group COO by     63.30563183185285     
 GROUPROTATION> Rotating group NH2 by     159.3252278953418     
 GROUPROTATION> Rotating group AMIDE by    -11.75178859828907     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.22884885667182     
Qu       2515 E=      -84.8027188104 steps=  310 RMS= 0.66971E-04 Markov E=    -85.28082252     t=      348.1
 GROUPROTATION> Rotating group AMIDE by     87.61066239166945     
 GROUPROTATION> Rotating group CH2CH32 by    -109.0651609684013     
Qu       2516 E=      -83.7784021528 steps=  258 RMS= 0.80384E-04 Markov E=    -85.28082252     t=      348.3
 GROUPROTATION> Rotating group COO by    -92.53472532125423     
Qu       2517 E=      -83.7752661518 steps=  223 RMS= 0.61799E-04 Markov E=    -83.77840215     t=      348.4
 GROUPROTATION> Rotating group AMIDE by     129.7047492066996     
 GROUPROTATION> Rotating group CH2CH31 by     87.98963902403706     
 GROUPROTATION> Rotating group O2CH2CH3 by     148.8604971190985     
Qu       2518 E=      -82.0321296377 steps=  234 RMS= 0.73894E-04 Markov E=    -83.77526615     t=      348.5
 GROUPROTATION> Rotating group COO by     159.7156486215185     
 GROUPROTATION> Rotating group NH2 by    -49.46466587945284     
 GROUPROTATION> Rotating group CH2CH31 by    -84.13035843857737     
 GROUPROTATION> Rotating group CH2CH32 by    -71.15210602247690     
Qu       2519 E=      -83.8543269381 steps=  246 RMS= 0.54049E-04 Markov E=    -83.77526615     t=      348.7
 GROUPROTATION> Rotating group COO by     166.3740733404141     
 GROUPROTATION> Rotating group CH2CH31 by    -89.07054395473483     
 GROUPROTATION> Rotating group O2CH2CH3 by     72.95061723818665     
Qu       2520 E=      -84.7117207408 steps=  250 RMS= 0.91452E-04 Markov E=    -83.85432694     t=      348.8
 GROUPROTATION> Rotating group COO by     56.80624194675092     
 GROUPROTATION> Rotating group AMIDE by    -16.06007693501533     
Qu       2521 E=      -84.7117207663 steps=  224 RMS= 0.68407E-04 Markov E=    -84.71172074     t=      348.9
 GROUPROTATION> Rotating group COO by     72.30667024977251     
 GROUPROTATION> Rotating group AMIDE by    -56.02683405859312     
 GROUPROTATION> Rotating group CH2CH32 by     66.85777087868364     
Qu       2522 E=      -82.2124226446 steps=  235 RMS= 0.82244E-04 Markov E=    -84.71172077     t=      349.1
 GROUPROTATION> Rotating group NH2 by     94.61834515123770     
 GROUPROTATION> Rotating group CH2CH32 by    -122.5229155301532     
Qu       2523 E=      -83.0955697429 steps=  231 RMS= 0.87027E-04 Markov E=    -84.71172077     t=      349.2
 GROUPROTATION> Rotating group COO by     103.7515493268917     
 GROUPROTATION> Rotating group NH2 by     74.76617974365736     
 GROUPROTATION> Rotating group AMIDE by    -40.40137142110692     
 GROUPROTATION> Rotating group CH2CH31 by     49.68599800787402     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.4477384908918     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.7212890041324     
Qu       2524 E=      -82.3006606199 steps=  263 RMS= 0.68725E-04 Markov E=    -84.71172077     t=      349.3
 GROUPROTATION> Rotating group COO by     81.59053303593130     
 GROUPROTATION> Rotating group CH2CH31 by    -84.85887872689497     
 GROUPROTATION> Rotating group O2CH2CH3 by    -79.39892636274368     
Qu       2525 E=      -84.2979085579 steps=  245 RMS= 0.78935E-04 Markov E=    -82.30066062     t=      349.5
 GROUPROTATION> Rotating group COO by     111.8223319472109     
 GROUPROTATION> Rotating group NH2 by     73.15368950119728     
 GROUPROTATION> Rotating group O2CH2CH3 by     136.0432849003674     
Qu       2526 E=      -82.9898870025 steps=  235 RMS= 0.73367E-04 Markov E=    -84.29790856     t=      349.6
 GROUPROTATION> Rotating group NH2 by    0.2516070738484366     
 GROUPROTATION> Rotating group AMIDE by    -1.357479424536328     
 GROUPROTATION> Rotating group 2CH2CH3 by     55.53768026212627     
Qu       2527 E=      -81.2941885797 steps=  237 RMS= 0.78382E-04 Markov E=    -84.29790856     t=      349.7
 GROUPROTATION> Rotating group NH2 by    -123.5767459685432     
 GROUPROTATION> Rotating group AMIDE by     176.3673666756164     
 GROUPROTATION> Rotating group CH2CH32 by    -49.29271462644440     
 GROUPROTATION> Rotating group O2CH2CH3 by     110.1819690345185     
Qu       2528 E=      -81.9657779782 steps=  259 RMS= 0.69554E-04 Markov E=    -84.29790856     t=      349.9
Qu       2529 E=      -81.9657779782 steps=    0 RMS= 0.69554E-04 Markov E=    -81.96577798     t=      349.9
 GROUPROTATION> Rotating group COO by    -10.10354301323757     
 GROUPROTATION> Rotating group NH2 by    -17.11643285281245     
Qu       2530 E=      -81.9657778465 steps=  171 RMS= 0.79794E-04 Markov E=    -81.96577798     t=      350.0
 GROUPROTATION> Rotating group COO by     86.41448134525646     
 GROUPROTATION> Rotating group AMIDE by     122.8255071553470     
Qu       2531 E=      -83.8596862351 steps=  226 RMS= 0.95128E-04 Markov E=    -81.96577785     t=      350.1
 GROUPROTATION> Rotating group NH2 by     134.3245240409195     
Qu       2532 E=      -83.6251279777 steps=  198 RMS= 0.69376E-04 Markov E=    -83.85968624     t=      350.2
 GROUPROTATION> Rotating group NH2 by     84.89508562763615     
 GROUPROTATION> Rotating group AMIDE by    -3.722454091977623     
 GROUPROTATION> Rotating group CH2CH32 by     114.5825921261539     
Qu       2533 E=      -82.5577481654 steps=  240 RMS= 0.75010E-04 Markov E=    -83.62512798     t=      350.4
 GROUPROTATION> Rotating group NH2 by    -173.3633920253566     
 GROUPROTATION> Rotating group CH2CH31 by    -1.115794421297236     
Qu       2534 E=      -83.8596865200 steps=  212 RMS= 0.75408E-04 Markov E=    -83.62512798     t=      350.5
 GROUPROTATION> Rotating group CH2CH32 by    -5.192245640919966     
Qu       2535 E=      -83.8596864176 steps=  185 RMS= 0.44553E-04 Markov E=    -83.85968652     t=      350.6
 GROUPROTATION> Rotating group COO by    -85.01114592548018     
 GROUPROTATION> Rotating group CH2CH32 by     156.9904369935647     
Qu       2536 E=      -81.9845716465 steps=  201 RMS= 0.99125E-04 Markov E=    -83.85968642     t=      350.7
 GROUPROTATION> Rotating group COO by     89.89204376317629     
 GROUPROTATION> Rotating group NH2 by    -33.64033512961038     
 GROUPROTATION> Rotating group CH2CH31 by    -143.6620318412285     
Qu       2537 E=      -83.6060397618 steps=  235 RMS= 0.42264E-04 Markov E=    -83.85968642     t=      350.8
 GROUPROTATION> Rotating group CH2CH31 by     146.3386982964930     
 GROUPROTATION> Rotating group CH2CH32 by     72.10634260469098     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.44607432969199     
Qu       2538 E=      -81.8084333327 steps=  271 RMS= 0.77520E-04 Markov E=    -83.60603976     t=      351.0
 GROUPROTATION> Rotating group COO by     96.04558174582347     
 GROUPROTATION> Rotating group AMIDE by     43.99792650197661     
 GROUPROTATION> Rotating group CH2CH31 by    -178.0070494376802     
Qu       2539 E=      -83.8596864368 steps=  243 RMS= 0.70343E-04 Markov E=    -83.60603976     t=      351.1
 GROUPROTATION> Rotating group COO by    -37.52121851366476     
 GROUPROTATION> Rotating group NH2 by    -120.3847515600700     
 GROUPROTATION> Rotating group AMIDE by    -80.57844944403462     
 GROUPROTATION> Rotating group CH2CH32 by     67.16661035656854     
Qu       2540 E=      -79.6154856599 steps=  261 RMS= 0.30627E-04 Markov E=    -83.85968644     t=      351.3
 GROUPROTATION> Rotating group NH2 by    -174.1205167076323     
 GROUPROTATION> Rotating group AMIDE by     155.3514881544616     
 GROUPROTATION> Rotating group CH2CH31 by    -118.0325134538098     
 GROUPROTATION> Rotating group 2CH2CH3 by     163.3213640970006     
 GROUPROTATION> Rotating group O2CH2CH3 by    -91.25926936095284     
Qu       2541 E=      -81.7192338717 steps=  340 RMS= 0.76679E-04 Markov E=    -83.85968644     t=      351.5
 GROUPROTATION> Rotating group NH2 by     24.45795722013055     
 GROUPROTATION> Rotating group CH2CH32 by    -33.21167835832763     
Qu       2542 E=      -83.8596862257 steps=  213 RMS= 0.92501E-04 Markov E=    -83.85968644     t=      351.6
 GROUPROTATION> Rotating group COO by     35.75898092221798     
 GROUPROTATION> Rotating group NH2 by     21.66927167567779     
 GROUPROTATION> Rotating group CH2CH31 by     40.36571710182449     
 GROUPROTATION> Rotating group CH2CH32 by    -25.00819219352769     
Qu       2543 E=      -83.8596864777 steps=  215 RMS= 0.75529E-04 Markov E=    -83.85968623     t=      351.7
 GROUPROTATION> Rotating group NH2 by    -146.6550059932057     
 GROUPROTATION> Rotating group AMIDE by    -52.80004323649534     
 GROUPROTATION> Rotating group 2CH2CH3 by    -175.7861779219599     
 GROUPROTATION> Rotating group O2CH2CH3 by    -62.12046316807042     
Qu       2544 E=      -80.4060219582 steps=  283 RMS= 0.99779E-04 Markov E=    -83.85968648     t=      351.9
 GROUPROTATION> Rotating group COO by     155.1355802120507     
 GROUPROTATION> Rotating group NH2 by     72.14674547704111     
 GROUPROTATION> Rotating group O2CH2CH3 by     17.52239079585884     
Qu       2545 E=      -83.6263496272 steps=  212 RMS= 0.94911E-04 Markov E=    -83.85968648     t=      352.0
 GROUPROTATION> Rotating group COO by     53.38804061262682     
 GROUPROTATION> Rotating group NH2 by    -44.37678373292966     
Qu       2546 E=      -83.6263495591 steps=  205 RMS= 0.75117E-04 Markov E=    -83.62634963     t=      352.1
 GROUPROTATION> Rotating group COO by    -70.18727273169075     
 GROUPROTATION> Rotating group NH2 by    -161.7521612905977     
Qu       2547 E=      -83.8605299285 steps=  214 RMS= 0.89024E-04 Markov E=    -83.62634956     t=      352.2
 GROUPROTATION> Rotating group COO by     122.6256705293621     
 GROUPROTATION> Rotating group NH2 by     173.8923824541182     
 GROUPROTATION> Rotating group CH2CH32 by     151.6535847643572     
 GROUPROTATION> Rotating group 2CH2CH3 by     79.84724938761032     
 GROUPROTATION> Rotating group O2CH2CH3 by     142.2865549120641     
Qu       2548 E=      -82.2001181286 steps=  296 RMS= 0.43548E-04 Markov E=    -83.86052993     t=      352.4
 GROUPROTATION> Rotating group COO by     52.52605695554099     
 GROUPROTATION> Rotating group NH2 by    -175.8512934546762     
 GROUPROTATION> Rotating group AMIDE by     47.67882105329107     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.1369818390841     
Qu       2549 E=      -87.2171440867 steps=  337 RMS= 0.99351E-04 Markov E=    -82.20011813     t=      352.6
 GROUPROTATION> Rotating group NH2 by    -140.2437005441808     
 GROUPROTATION> Rotating group 2CH2CH3 by     144.4109411460358     
Qu       2550 E=      -83.1171891414 steps=  320 RMS= 0.79886E-04 Markov E=    -87.21714409     t=      352.8
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     46.34911686461395     
 GROUPROTATION> Rotating group NH2 by     86.15526298133678     
 GROUPROTATION> Rotating group 2CH2CH3 by    -54.12661443734459     
Qu       2551 E=      -86.6308547175 steps=  276 RMS= 0.79496E-04 Markov E=    -87.21714409     t=      352.9
 GROUPROTATION> Rotating group COO by     105.1655228873437     
 GROUPROTATION> Rotating group NH2 by    -141.1287639297684     
Qu       2552 E=      -86.1704963984 steps=  212 RMS= 0.57374E-04 Markov E=    -87.21714409     t=      353.0
 GROUPROTATION> Rotating group COO by     143.7783338046537     
 GROUPROTATION> Rotating group NH2 by    -17.22335324739146     
Qu       2553 E=      -86.1697045466 steps=  200 RMS= 0.66418E-04 Markov E=    -86.17049640     t=      353.1
 GROUPROTATION> Rotating group COO by    -52.17528476549590     
 GROUPROTATION> Rotating group NH2 by    -83.86597764832047     
 GROUPROTATION> Rotating group CH2CH31 by    -44.39828199052226     
 GROUPROTATION> Rotating group CH2CH32 by     99.81887963385901     
Qu       2554 E=      -85.9351119615 steps=  243 RMS= 0.86713E-04 Markov E=    -86.16970455     t=      353.3
 GROUPROTATION> Rotating group COO by     104.9757333565868     
 GROUPROTATION> Rotating group AMIDE by    -12.19816684935870     
 GROUPROTATION> Rotating group CH2CH32 by    -143.7229766360461     
Qu       2555 E=      -86.6313624590 steps=  235 RMS= 0.47833E-04 Markov E=    -85.93511196     t=      353.4
 GROUPROTATION> Rotating group NH2 by    -92.82466898897097     
 GROUPROTATION> Rotating group AMIDE by    -155.0254971025039     
 GROUPROTATION> Rotating group CH2CH31 by     79.51738732592149     
 GROUPROTATION> Rotating group CH2CH32 by    -124.4948052908355     
Qu       2556 E=      -83.9958151429 steps=  230 RMS= 0.79519E-04 Markov E=    -86.63136246     t=      353.5
 GROUPROTATION> Rotating group COO by    -74.96780769574036     
 GROUPROTATION> Rotating group NH2 by     8.028100641313518     
 GROUPROTATION> Rotating group CH2CH31 by    -148.6544973410169     
 GROUPROTATION> Rotating group CH2CH32 by     176.1204978067360     
 GROUPROTATION> Rotating group O2CH2CH3 by     108.2566758859821     
Qu       2557 E=      -85.7458243667 steps=  328 RMS= 0.66793E-04 Markov E=    -86.63136246     t=      353.7
 GROUPROTATION> Rotating group COO by    -106.8325129434285     
 GROUPROTATION> Rotating group AMIDE by     85.12034815165678     
 GROUPROTATION> Rotating group CH2CH31 by     172.1101125031239     
 GROUPROTATION> Rotating group CH2CH32 by     61.33502747501356     
Qu       2558 E=      -83.9697248288 steps=  275 RMS= 0.38030E-04 Markov E=    -86.63136246     t=      353.9
 GROUPROTATION> Rotating group COO by     168.2208746783899     
 GROUPROTATION> Rotating group NH2 by     146.9409760509181     
 GROUPROTATION> Rotating group AMIDE by    -153.4978973678998     
Qu       2559 E=      -84.3191863125 steps=  227 RMS= 0.77181E-04 Markov E=    -86.63136246     t=      354.0
 GROUPROTATION> Rotating group NH2 by    -93.26657817763862     
 GROUPROTATION> Rotating group AMIDE by     107.6363828025447     
 GROUPROTATION> Rotating group 2CH2CH3 by     22.92290498273512     
Qu       2560 E=      -85.2828842899 steps=  250 RMS= 0.49076E-04 Markov E=    -86.63136246     t=      354.2
 GROUPROTATION> Rotating group NH2 by    -131.1056377739666     
 GROUPROTATION> Rotating group AMIDE by    -155.6650426528359     
 GROUPROTATION> Rotating group CH2CH32 by     78.53445760606299     
 GROUPROTATION> Rotating group O2CH2CH3 by    -120.5634271309113     
Qu       2561 E=      -83.6289502604 steps=  238 RMS= 0.90937E-04 Markov E=    -85.28288429     t=      354.3
 GROUPROTATION> Rotating group AMIDE by     45.42666847064763     
 GROUPROTATION> Rotating group CH2CH31 by   -0.2162519248333905     
 GROUPROTATION> Rotating group CH2CH32 by    -82.12283759303513     
Qu       2562 E=      -83.6289502615 steps=  276 RMS= 0.60679E-04 Markov E=    -83.62895026     t=      354.4
 GROUPROTATION> Rotating group NH2 by    -4.495981653310010     
 GROUPROTATION> Rotating group CH2CH31 by    -172.8488686616213     
Qu       2563 E=      -82.1708161206 steps=  222 RMS= 0.22180E-04 Markov E=    -83.62895026     t=      354.6
 GROUPROTATION> Rotating group COO by     98.72340666508975     
 GROUPROTATION> Rotating group NH2 by    -88.10429936165519     
Qu       2564 E=      -83.8607686224 steps=  219 RMS= 0.48954E-04 Markov E=    -83.62895026     t=      354.7
 GROUPROTATION> Rotating group O2CH2CH3 by    -144.7857845508086     
Qu       2565 E=      -85.1383374228 steps=  225 RMS= 0.67274E-04 Markov E=    -83.86076862     t=      354.8
 GROUPROTATION> Rotating group NH2 by    -13.06736421124046     
 GROUPROTATION> Rotating group CH2CH31 by     53.31745034274994     
 GROUPROTATION> Rotating group CH2CH32 by     112.4663432495777     
 GROUPROTATION> Rotating group O2CH2CH3 by    -89.71542270153248     
Qu       2566 E=      -83.4267036526 steps=  299 RMS= 0.94972E-04 Markov E=    -85.13833742     t=      355.0
 GROUPROTATION> Rotating group NH2 by     116.8833017796948     
 GROUPROTATION> Rotating group AMIDE by     168.2722373851430     
 GROUPROTATION> Rotating group CH2CH31 by     93.42407561288464     
Qu       2567 E=      -83.0271372159 steps=  221 RMS= 0.65089E-04 Markov E=    -83.42670365     t=      355.1
 GROUPROTATION> Rotating group COO by    -51.26176202579312     
 GROUPROTATION> Rotating group CH2CH31 by    -78.07377791796135     
 GROUPROTATION> Rotating group CH2CH32 by     89.08088003407961     
Qu       2568 E=      -84.3191863118 steps=  225 RMS= 0.92543E-04 Markov E=    -83.02713722     t=      355.2
 GROUPROTATION> Rotating group COO by    -64.28160644851852     
 GROUPROTATION> Rotating group AMIDE by    -19.66216611956646     
 GROUPROTATION> Rotating group 2CH2CH3 by     120.8623811678862     
Qu       2569 E=      -82.4012659045 steps=  260 RMS= 0.74463E-04 Markov E=    -84.31918631     t=      355.4
 GROUPROTATION> Rotating group O2CH2CH3 by    -30.75644834894178     
Qu       2570 E=      -82.4012655860 steps=  221 RMS= 0.95168E-04 Markov E=    -82.40126590     t=      355.5
 GROUPROTATION> Rotating group COO by     156.2320062345129     
 GROUPROTATION> Rotating group NH2 by     108.8263935929969     
 GROUPROTATION> Rotating group CH2CH31 by     28.90599835102256     
 GROUPROTATION> Rotating group 2CH2CH3 by     167.3400855811944     
Qu       2571 E=      -80.1321290974 steps=  254 RMS= 0.87723E-04 Markov E=    -82.40126559     t=      355.6
 GROUPROTATION> Rotating group COO by     79.30283440949179     
 GROUPROTATION> Rotating group AMIDE by    -163.1799593092315     
 GROUPROTATION> Rotating group CH2CH32 by     16.87290567972456     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.9238724834108     
Qu       2572 E=      -79.7978749735 steps=  281 RMS= 0.61774E-04 Markov E=    -82.40126559     t=      355.8
 GROUPROTATION> Rotating group NH2 by     115.2883323135837     
 GROUPROTATION> Rotating group AMIDE by    -52.09373888355762     
 GROUPROTATION> Rotating group CH2CH32 by     108.2783127884215     
Qu       2573 E=      -84.7381028650 steps=  216 RMS= 0.57715E-04 Markov E=    -79.79787497     t=      355.9
 GROUPROTATION> Rotating group NH2 by    -79.84601122021832     
 GROUPROTATION> Rotating group AMIDE by     89.41469497685493     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.05266519611644     
Qu       2574 E=      -84.2786413479 steps=  265 RMS= 0.68842E-04 Markov E=    -84.73810287     t=      356.1
 GROUPROTATION> Rotating group COO by     68.87920750213203     
 GROUPROTATION> Rotating group NH2 by    -107.5108473314654     
 GROUPROTATION> Rotating group AMIDE by     57.84472119271536     
 GROUPROTATION> Rotating group CH2CH31 by     41.62435156281996     
 GROUPROTATION> Rotating group O2CH2CH3 by    -12.78290692097670     
Qu       2575 E=      -84.6994698200 steps=  247 RMS= 0.62242E-04 Markov E=    -84.27864135     t=      356.2
 GROUPROTATION> Rotating group NH2 by     160.4691404595759     
 GROUPROTATION> Rotating group CH2CH31 by     114.8534365595849     
 GROUPROTATION> Rotating group CH2CH32 by     131.8875792291400     
 GROUPROTATION> Rotating group 2CH2CH3 by    -21.78182077840601     
Qu       2576 E=      -84.2827856738 steps=  230 RMS= 0.98248E-04 Markov E=    -84.69946982     t=      356.3
 GROUPROTATION> Rotating group COO by     146.6519706472954     
 GROUPROTATION> Rotating group NH2 by     90.22507133725350     
 GROUPROTATION> Rotating group AMIDE by     88.00136594758722     
 GROUPROTATION> Rotating group CH2CH31 by    -139.1132428932882     
Qu       2577 E=      -82.8705989669 steps=  272 RMS= 0.45957E-04 Markov E=    -84.28278567     t=      356.5
 GROUPROTATION> Rotating group NH2 by    -58.92925269903125     
 GROUPROTATION> Rotating group O2CH2CH3 by    -58.06867382755744     
Qu       2578 E=      -84.8540488330 steps=  252 RMS= 0.90183E-04 Markov E=    -84.28278567     t=      356.6
 GROUPROTATION> Rotating group COO by     72.82601793226283     
 GROUPROTATION> Rotating group AMIDE by     23.64123870505049     
Qu       2579 E=      -84.8540486551 steps=  223 RMS= 0.64402E-04 Markov E=    -84.85404883     t=      356.8
 GROUPROTATION> Rotating group NH2 by     8.702536593901806     
 GROUPROTATION> Rotating group CH2CH31 by    -72.14446270846139     
 GROUPROTATION> Rotating group O2CH2CH3 by    -125.9747740282017     
Qu       2580 E=      -82.8995888150 steps=  331 RMS= 0.88976E-04 Markov E=    -84.85404866     t=      356.9
 GROUPROTATION> Rotating group NH2 by    -71.83015308966702     
 GROUPROTATION> Rotating group 2CH2CH3 by     72.38074487586123     
Qu       2581 E=      -83.3943333034 steps=  287 RMS= 0.51957E-04 Markov E=    -82.89958882     t=      357.1
 GROUPROTATION> Rotating group NH2 by    -119.1652109232115     
 GROUPROTATION> Rotating group AMIDE by     64.98441586525058     
 GROUPROTATION> Rotating group CH2CH32 by    -107.1790125334580     
 GROUPROTATION> Rotating group 2CH2CH3 by    -108.7652633747653     
Qu       2582 E=      -82.0903148613 steps=  301 RMS= 0.85769E-04 Markov E=    -83.39433330     t=      357.3
 GROUPROTATION> Rotating group COO by    -25.63255528606502     
 GROUPROTATION> Rotating group NH2 by     42.19700214949349     
 GROUPROTATION> Rotating group CH2CH31 by    -56.55916127484399     
 GROUPROTATION> Rotating group CH2CH32 by     158.8608359859834     
 GROUPROTATION> Rotating group O2CH2CH3 by    -99.20702205466542     
Qu       2583 E=      -83.8372049982 steps=  217 RMS= 0.74538E-04 Markov E=    -83.39433330     t=      357.4
 GROUPROTATION> Rotating group COO by    -2.131233031109920     
 GROUPROTATION> Rotating group AMIDE by     7.282514657767107     
 GROUPROTATION> Rotating group CH2CH32 by     52.65579415503632     
Qu       2584 E=      -83.8372052350 steps=  229 RMS= 0.13961E-04 Markov E=    -83.83720500     t=      357.5
 GROUPROTATION> Rotating group CH2CH31 by    -16.43638151540279     
 GROUPROTATION> Rotating group O2CH2CH3 by     104.4038016781182     
Qu       2585 E=      -85.9032396304 steps=  229 RMS= 0.74604E-04 Markov E=    -83.83720524     t=      357.7
 GROUPROTATION> Rotating group NH2 by    -161.7964647428503     
 GROUPROTATION> Rotating group CH2CH31 by     61.08437744799559     
Qu       2586 E=      -83.9770486527 steps=  232 RMS= 0.83124E-04 Markov E=    -85.90323963     t=      357.8
 GROUPROTATION> Rotating group NH2 by     159.4567352332383     
 GROUPROTATION> Rotating group AMIDE by    -156.5098930063307     
Qu       2587 E=      -81.9300589858 steps=  211 RMS= 0.86023E-04 Markov E=    -83.97704865     t=      357.9
 GROUPROTATION> Rotating group NH2 by     76.32715248164766     
 GROUPROTATION> Rotating group AMIDE by    -131.1574096885052     
 GROUPROTATION> Rotating group CH2CH32 by     147.7568344939974     
 GROUPROTATION> Rotating group O2CH2CH3 by    -167.2784043993203     
Qu       2588 E=      -81.0818511797 steps=  232 RMS= 0.44165E-04 Markov E=    -83.97704865     t=      358.0
 GROUPROTATION> Rotating group COO by    -89.28197326322609     
 GROUPROTATION> Rotating group NH2 by     43.62387994692374     
 GROUPROTATION> Rotating group CH2CH32 by     145.9939457780399     
 GROUPROTATION> Rotating group 2CH2CH3 by     91.36493759845199     
Qu       2589 E=      -80.5550800199 steps=  239 RMS= 0.91903E-04 Markov E=    -81.08185118     t=      358.2
 GROUPROTATION> Rotating group NH2 by     129.3512136921553     
 GROUPROTATION> Rotating group 2CH2CH3 by     128.5092766580763     
Qu       2590 E=      -75.1081944440 steps=  232 RMS= 0.70341E-04 Markov E=    -80.55508002     t=      358.3
 GROUPROTATION> Rotating group CH2CH31 by    -6.650018853882635     
Qu       2591 E=      -75.1081941890 steps=  173 RMS= 0.92306E-04 Markov E=    -75.10819444     t=      358.4
 GROUPROTATION> Rotating group COO by     133.2058178110624     
 GROUPROTATION> Rotating group O2CH2CH3 by    -46.23114691704284     
Qu       2592 E=      -76.7962687123 steps=  270 RMS= 0.88432E-04 Markov E=    -75.10819419     t=      358.6
 GROUPROTATION> Rotating group COO by    -24.02177231594861     
 GROUPROTATION> Rotating group NH2 by    -165.5482432998473     
 GROUPROTATION> Rotating group AMIDE by    -157.1425693979591     
 GROUPROTATION> Rotating group CH2CH32 by     67.32727354361224     
 GROUPROTATION> Rotating group 2CH2CH3 by    -158.3645241122921     
 GROUPROTATION> Rotating group O2CH2CH3 by    -40.90566042975036     
Qu       2593 E=      -83.7474445213 steps=  244 RMS= 0.67141E-04 Markov E=    -76.79626871     t=      358.7
 GROUPROTATION> Rotating group COO by     90.51709654947189     
 GROUPROTATION> Rotating group NH2 by     49.15441812530226     
 GROUPROTATION> Rotating group AMIDE by    -91.97542350718480     
 GROUPROTATION> Rotating group O2CH2CH3 by    -88.39642642297794     
Qu       2594 E=      -83.9674776151 steps=  330 RMS= 0.78801E-04 Markov E=    -83.74744452     t=      358.9
 GROUPROTATION> Rotating group COO by     124.0468906050715     
 GROUPROTATION> Rotating group CH2CH32 by     134.5497542530807     
Qu       2595 E=      -85.4690923965 steps=  226 RMS= 0.71367E-04 Markov E=    -83.96747762     t=      359.0
 GROUPROTATION> Rotating group CH2CH31 by     69.17639980094965     
 GROUPROTATION> Rotating group CH2CH32 by    -11.63347353423250     
 GROUPROTATION> Rotating group O2CH2CH3 by    -15.09632623999320     
Qu       2596 E=      -84.1180234392 steps=  227 RMS= 0.58648E-04 Markov E=    -85.46909240     t=      359.1
 GROUPROTATION> Rotating group NH2 by     175.5120807766280     
 GROUPROTATION> Rotating group AMIDE by    -14.88157849080315     
Qu       2597 E=      -83.5754780578 steps=  234 RMS= 0.26166E-04 Markov E=    -84.11802344     t=      359.3
 GROUPROTATION> Rotating group NH2 by     170.5073396739595     
 GROUPROTATION> Rotating group CH2CH31 by    -160.3138259900318     
Qu       2598 E=      -82.9097668302 steps=  264 RMS= 0.67029E-04 Markov E=    -84.11802344     t=      359.4
 GROUPROTATION> Rotating group COO by     146.0967192643769     
 GROUPROTATION> Rotating group CH2CH31 by    -106.3374674265525     
 GROUPROTATION> Rotating group O2CH2CH3 by     121.0356310699579     
Qu       2599 E=      -85.6893327264 steps=  333 RMS= 0.65883E-04 Markov E=    -82.90976683     t=      359.6
 GROUPROTATION> Rotating group NH2 by     57.05907099953684     
Qu       2600 E=      -86.7538449907 steps=  224 RMS= 0.42448E-04 Markov E=    -85.68933273     t=      359.7
Acceptance ratio for previous     50 steps=  0.7800  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -134.4164836800615     
 GROUPROTATION> Rotating group NH2 by     153.2340426103278     
 GROUPROTATION> Rotating group CH2CH31 by    -147.1701194995879     
 GROUPROTATION> Rotating group 2CH2CH3 by     78.00737256580005     
Qu       2601 E=      -84.6895621681 steps=  265 RMS= 0.61918E-04 Markov E=    -86.75384499     t=      359.9
 GROUPROTATION> Rotating group COO by    -46.09135466461299     
Qu       2602 E=      -86.7538450065 steps=  209 RMS= 0.87281E-04 Markov E=    -86.75384499     t=      360.0
 GROUPROTATION> Rotating group COO by    -120.2478521964421     
 GROUPROTATION> Rotating group NH2 by    -6.511497432481494     
 GROUPROTATION> Rotating group AMIDE by     78.04164758567823     
 GROUPROTATION> Rotating group CH2CH32 by     51.66913509799340     
 GROUPROTATION> Rotating group 2CH2CH3 by     7.018103051110778     
Qu       2603 E=      -86.7555531797 steps=  268 RMS= 0.87724E-04 Markov E=    -86.75384501     t=      360.2
 GROUPROTATION> Rotating group COO by     61.20002441732758     
 GROUPROTATION> Rotating group NH2 by     46.95082185714189     
 GROUPROTATION> Rotating group CH2CH31 by    -130.7670758534547     
Qu       2604 E=      -85.7642761819 steps=  246 RMS= 0.57998E-04 Markov E=    -86.75555318     t=      360.3
 GROUPROTATION> Rotating group NH2 by     104.8408514425015     
Qu       2605 E=      -85.3389957013 steps=  187 RMS= 0.79733E-04 Markov E=    -85.76427618     t=      360.4
 GROUPROTATION> Rotating group COO by    -114.0755122801768     
 GROUPROTATION> Rotating group NH2 by     154.1066003551996     
 GROUPROTATION> Rotating group AMIDE by     151.4903002750381     
 GROUPROTATION> Rotating group O2CH2CH3 by    -174.2521390584825     
Qu       2606 E=      -79.1203788580 steps=  232 RMS= 0.57574E-04 Markov E=    -85.33899570     t=      360.5
 GROUPROTATION> Rotating group COO by     21.60896566665727     
 GROUPROTATION> Rotating group AMIDE by    -96.95134289032114     
 GROUPROTATION> Rotating group CH2CH32 by    -120.2293798730726     
Qu       2607 E=      -83.8182354278 steps=  271 RMS= 0.50192E-04 Markov E=    -85.33899570     t=      360.7
 GROUPROTATION> Rotating group AMIDE by    -69.32695481228393     
Qu       2608 E=      -83.8182353300 steps=  230 RMS= 0.76300E-04 Markov E=    -83.81823543     t=      360.8
 GROUPROTATION> Rotating group NH2 by    -96.17753902606356     
 GROUPROTATION> Rotating group CH2CH31 by    -142.3701474891499     
 GROUPROTATION> Rotating group O2CH2CH3 by    -34.74625104402892     
Qu       2609 E=      -85.5457617314 steps=  244 RMS= 0.54317E-04 Markov E=    -83.81823533     t=      361.0
 GROUPROTATION> Rotating group NH2 by     79.09100559949923     
 GROUPROTATION> Rotating group AMIDE by    -123.8077609065710     
 GROUPROTATION> Rotating group CH2CH31 by     64.14088155144037     
 GROUPROTATION> Rotating group CH2CH32 by    -44.27420512572316     
Qu       2610 E=      -81.8996691700 steps=  236 RMS= 0.65987E-04 Markov E=    -85.54576173     t=      361.1
 GROUPROTATION> Rotating group CH2CH32 by     75.40743478389859     
Qu       2611 E=      -83.1837548897 steps=  220 RMS= 0.86847E-04 Markov E=    -85.54576173     t=      361.2
 GROUPROTATION> Rotating group COO by   -0.1078751091512853     
 GROUPROTATION> Rotating group NH2 by    -114.2281104296293     
 GROUPROTATION> Rotating group CH2CH32 by     76.13218734608284     
Qu       2612 E=      -82.2688666635 steps=  231 RMS= 0.43071E-04 Markov E=    -85.54576173     t=      361.3
 GROUPROTATION> Rotating group COO by    -125.1223384370191     
 GROUPROTATION> Rotating group NH2 by     132.7678587058071     
 GROUPROTATION> Rotating group O2CH2CH3 by     80.79620855318142     
Qu       2613 E=      -84.6965237071 steps=  227 RMS= 0.43178E-04 Markov E=    -85.54576173     t=      361.5
 GROUPROTATION> Rotating group NH2 by    -103.8644551863271     
 GROUPROTATION> Rotating group AMIDE by     131.5940763932554     
 GROUPROTATION> Rotating group O2CH2CH3 by     101.0458697811709     
Qu       2614 E=      -81.0774299041 steps=  249 RMS= 0.57563E-04 Markov E=    -85.54576173     t=      361.6
 GROUPROTATION> Rotating group COO by    -151.3616437118787     
 GROUPROTATION> Rotating group NH2 by     51.02043144814996     
 GROUPROTATION> Rotating group CH2CH31 by     19.71814859964539     
 GROUPROTATION> Rotating group CH2CH32 by    -93.09437947989247     
Qu       2615 E=      -85.4466969922 steps=  217 RMS= 0.54482E-04 Markov E=    -85.54576173     t=      361.7
 GROUPROTATION> Rotating group AMIDE by    -126.8846361218038     
 GROUPROTATION> Rotating group CH2CH31 by    -86.79234451340103     
 GROUPROTATION> Rotating group CH2CH32 by    -165.6654924350932     
Qu       2616 E=      -84.6019119505 steps=  227 RMS= 0.71579E-04 Markov E=    -85.44669699     t=      361.9
 GROUPROTATION> Rotating group COO by     32.03664082363508     
 GROUPROTATION> Rotating group NH2 by     154.9308772466621     
 GROUPROTATION> Rotating group AMIDE by    -55.87023228167300     
 GROUPROTATION> Rotating group CH2CH31 by     108.3404796296775     
Qu       2617 E=      -80.8555679583 steps=  247 RMS= 0.51694E-04 Markov E=    -84.60191195     t=      362.0
 GROUPROTATION> Rotating group COO by     120.3803173403075     
 GROUPROTATION> Rotating group AMIDE by    -90.53453833748800     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.9995892028754     
 GROUPROTATION> Rotating group O2CH2CH3 by     161.7428138031143     
Qu       2618 E=      -79.6687011245 steps=  279 RMS= 0.42737E-04 Markov E=    -84.60191195     t=      362.2
 GROUPROTATION> Rotating group COO by     142.4267663572014     
 GROUPROTATION> Rotating group NH2 by     30.52921244245866     
 GROUPROTATION> Rotating group CH2CH32 by    -86.82663996448652     
 GROUPROTATION> Rotating group 2CH2CH3 by     107.9840790419165     
Qu       2619 E=      -81.6846878779 steps=  219 RMS= 0.65302E-04 Markov E=    -84.60191195     t=      362.3
 GROUPROTATION> Rotating group COO by    -109.4293998060624     
 GROUPROTATION> Rotating group NH2 by     59.90430234350308     
 GROUPROTATION> Rotating group CH2CH31 by   -0.9639815012069631     
Qu       2620 E=      -84.4260133112 steps=  225 RMS= 0.67488E-04 Markov E=    -84.60191195     t=      362.4
 GROUPROTATION> Rotating group COO by     137.8219773825692     
 GROUPROTATION> Rotating group AMIDE by    -108.9118709803337     
 GROUPROTATION> Rotating group CH2CH31 by     111.8260954075577     
Qu       2621 E=      -83.1837559332 steps=  248 RMS= 0.64898E-04 Markov E=    -84.60191195     t=      362.5
 GROUPROTATION> Rotating group COO by    -166.3313339064640     
 GROUPROTATION> Rotating group CH2CH31 by     146.7684301191074     
 GROUPROTATION> Rotating group 2CH2CH3 by     100.6755011824875     
Qu       2622 E=      -73.1778298791 steps=  252 RMS= 0.81915E-04 Markov E=    -84.60191195     t=      362.7
 GROUPROTATION> Rotating group CH2CH31 by     143.0699933347028     
Qu       2623 E=      -81.1627718442 steps=  234 RMS= 0.67308E-04 Markov E=    -84.60191195     t=      362.8
 GROUPROTATION> Rotating group COO by    -87.80247607215800     
 GROUPROTATION> Rotating group NH2 by     33.73100051565307     
 GROUPROTATION> Rotating group AMIDE by     59.29362889868676     
Qu       2624 E=      -84.6019119298 steps=  241 RMS= 0.67170E-04 Markov E=    -84.60191195     t=      362.9
 GROUPROTATION> Rotating group COO by     111.7106043714730     
 GROUPROTATION> Rotating group NH2 by    -176.9408203627834     
 GROUPROTATION> Rotating group AMIDE by     89.43876388171836     
 GROUPROTATION> Rotating group 2CH2CH3 by     6.046897196933427     
Qu       2625 E=      -86.0453775302 steps=  265 RMS= 0.41495E-04 Markov E=    -84.60191193     t=      363.1
 GROUPROTATION> Rotating group NH2 by     77.25748726286618     
Qu       2626 E=      -85.6902245058 steps=  215 RMS= 0.34382E-04 Markov E=    -86.04537753     t=      363.2
 GROUPROTATION> Rotating group COO by    -64.14219672766302     
 GROUPROTATION> Rotating group NH2 by     90.80159276449567     
 GROUPROTATION> Rotating group AMIDE by    -163.5732017543633     
 GROUPROTATION> Rotating group CH2CH31 by     99.75783784109449     
Qu       2627 E=      -81.0362584646 steps=  225 RMS= 0.28654E-04 Markov E=    -85.69022451     t=      363.3
 GROUPROTATION> Rotating group COO by    -111.6132179776297     
Qu       2628 E=      -85.6893326301 steps=  211 RMS= 0.50352E-04 Markov E=    -85.69022451     t=      363.5
 GROUPROTATION> Rotating group NH2 by     10.57502635587937     
 GROUPROTATION> Rotating group O2CH2CH3 by     80.40846214163811     
Qu       2629 E=      -85.6893327241 steps=  282 RMS= 0.88171E-04 Markov E=    -85.68933263     t=      363.6
 GROUPROTATION> Rotating group NH2 by    -49.14159262194406     
 GROUPROTATION> Rotating group CH2CH31 by    -10.90428706556907     
Qu       2630 E=      -85.6893325087 steps=  219 RMS= 0.85263E-04 Markov E=    -85.68933272     t=      363.7
 GROUPROTATION> Rotating group NH2 by     21.68323025957309     
 GROUPROTATION> Rotating group O2CH2CH3 by    -79.01206562559636     
Qu       2631 E=      -85.0609184814 steps=  263 RMS= 0.87754E-04 Markov E=    -85.68933251     t=      363.9
 GROUPROTATION> Rotating group COO by    -175.6103786239734     
 GROUPROTATION> Rotating group NH2 by    -82.12397319148324     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.63370918460300     
Qu       2632 E=      -86.0453775304 steps=  230 RMS= 0.26170E-04 Markov E=    -85.68933251     t=      364.0
 GROUPROTATION> Rotating group NH2 by    -79.82394324791417     
 GROUPROTATION> Rotating group CH2CH31 by    -1.257003829630374     
Qu       2633 E=      -86.7555531690 steps=  209 RMS= 0.28654E-04 Markov E=    -86.04537753     t=      364.1
 GROUPROTATION> Rotating group COO by    -123.8397789144399     
 GROUPROTATION> Rotating group NH2 by    -19.74434111061289     
Qu       2634 E=      -86.7538448163 steps=  212 RMS= 0.62664E-04 Markov E=    -86.75555317     t=      364.2
 GROUPROTATION> Rotating group COO by     97.32309818239062     
 GROUPROTATION> Rotating group NH2 by     36.51561027561912     
 GROUPROTATION> Rotating group AMIDE by    -140.8427439817158     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.4774658219364     
Qu       2635 E=      -83.7286310014 steps=  287 RMS= 0.44168E-04 Markov E=    -86.75384482     t=      364.4
 GROUPROTATION> Rotating group COO by     113.9029594373744     
 GROUPROTATION> Rotating group 2CH2CH3 by    -92.65997686604574     
Qu       2636 E=      -85.8719845892 steps=  263 RMS= 0.61489E-04 Markov E=    -86.75384482     t=      364.6
 GROUPROTATION> Rotating group COO by    -135.6778574321964     
 GROUPROTATION> Rotating group CH2CH31 by     42.06409823799217     
 GROUPROTATION> Rotating group 2CH2CH3 by    -1.761224209034644     
Qu       2637 E=      -85.8706060353 steps=  236 RMS= 0.75139E-04 Markov E=    -85.87198459     t=      364.7
 GROUPROTATION> Rotating group COO by     55.32639558917184     
 GROUPROTATION> Rotating group O2CH2CH3 by     140.0394483915943     
Qu       2638 E=      -86.7538450345 steps=  310 RMS= 0.71752E-04 Markov E=    -85.87060604     t=      364.9
 GROUPROTATION> Rotating group COO by     132.7607878977868     
 GROUPROTATION> Rotating group NH2 by    -33.70256680906401     
 GROUPROTATION> Rotating group CH2CH31 by    -96.74169347098875     
 GROUPROTATION> Rotating group CH2CH32 by    -122.9323106514188     
 GROUPROTATION> Rotating group 2CH2CH3 by     106.0717145344697     
Qu       2639 E=      -81.4931559946 steps=  232 RMS= 0.33346E-04 Markov E=    -86.75384503     t=      365.0
 GROUPROTATION> Rotating group CH2CH31 by    -7.872363814430753     
Qu       2640 E=      -86.7538448480 steps=  192 RMS= 0.89533E-04 Markov E=    -86.75384503     t=      365.1
 GROUPROTATION> Rotating group COO by    -178.1050840588197     
 GROUPROTATION> Rotating group NH2 by    -20.45289509367495     
 GROUPROTATION> Rotating group CH2CH31 by     110.9099860458549     
Qu       2641 E=      -83.1837559651 steps=  233 RMS= 0.49693E-04 Markov E=    -86.75384485     t=      365.2
 GROUPROTATION> Rotating group COO by    -130.8358288403765     
 GROUPROTATION> Rotating group CH2CH31 by     167.4615115302675     
 GROUPROTATION> Rotating group O2CH2CH3 by    -60.41020453876192     
Qu       2642 E=      -83.9594353218 steps=  349 RMS= 0.80998E-04 Markov E=    -86.75384485     t=      365.4
 GROUPROTATION> Rotating group COO by     54.78689606674025     
 GROUPROTATION> Rotating group O2CH2CH3 by     67.00037846503794     
Qu       2643 E=      -86.7538450322 steps=  280 RMS= 0.99601E-04 Markov E=    -86.75384485     t=      365.6
 GROUPROTATION> Rotating group COO by     65.63285901607426     
 GROUPROTATION> Rotating group NH2 by     139.6572439238575     
 GROUPROTATION> Rotating group CH2CH32 by     105.0031827983918     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.27125412047316     
Qu       2644 E=      -86.1096739127 steps=  319 RMS= 0.69338E-04 Markov E=    -86.75384503     t=      365.8
 GROUPROTATION> Rotating group NH2 by     74.39539299506481     
 GROUPROTATION> Rotating group AMIDE by    -36.90613387866949     
Qu       2645 E=      -85.6954810956 steps=  278 RMS= 0.46593E-04 Markov E=    -86.10967391     t=      365.9
 GROUPROTATION> Rotating group NH2 by     177.7542678695333     
 GROUPROTATION> Rotating group CH2CH31 by     135.1358837849831     
Qu       2646 E=      -86.5992130810 steps=  230 RMS= 0.20021E-04 Markov E=    -85.69548110     t=      366.1
 GROUPROTATION> Rotating group COO by    -137.2969898610683     
 GROUPROTATION> Rotating group NH2 by     20.62147504921253     
 GROUPROTATION> Rotating group 2CH2CH3 by     73.81596701116629     
Qu       2647 E=      -84.7871435076 steps=  278 RMS= 0.91991E-04 Markov E=    -86.59921308     t=      366.2
 GROUPROTATION> Rotating group COO by     159.6477520915147     
 GROUPROTATION> Rotating group AMIDE by     109.9312210566616     
 GROUPROTATION> Rotating group CH2CH31 by     110.8175895978795     
 GROUPROTATION> Rotating group O2CH2CH3 by    -67.63251237913614     
Qu       2648 E=      -84.3240509976 steps=  303 RMS= 0.94294E-04 Markov E=    -86.59921308     t=      366.4
 GROUPROTATION> Rotating group COO by     51.98001260020712     
 GROUPROTATION> Rotating group AMIDE by   -0.6401532228122342     
 GROUPROTATION> Rotating group 2CH2CH3 by     178.3888419968182     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.64982389749846     
Qu       2649 E=      -81.4611642850 steps=  305 RMS= 0.81400E-04 Markov E=    -86.59921308     t=      366.6
 GROUPROTATION> Rotating group COO by     20.65863683700518     
 GROUPROTATION> Rotating group NH2 by     68.52136292341984     
 GROUPROTATION> Rotating group CH2CH31 by     10.21428933232674     
Qu       2650 E=      -86.1112984948 steps=  216 RMS= 0.98758E-04 Markov E=    -86.59921308     t=      366.7
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group AMIDE by     13.29087451965039     
 GROUPROTATION> Rotating group CH2CH31 by    -72.48249612407817     
Qu       2651 E=      -86.1096739429 steps=  235 RMS= 0.29555E-04 Markov E=    -86.59921308     t=      366.8
 GROUPROTATION> Rotating group COO by    -169.2823494330301     
Qu       2652 E=      -86.5986920609 steps=  161 RMS= 0.97422E-04 Markov E=    -86.59921308     t=      366.9
 GROUPROTATION> Rotating group COO by    -130.1888293798822     
 GROUPROTATION> Rotating group CH2CH31 by    -23.63922038601826     
Qu       2653 E=      -86.5992129729 steps=  204 RMS= 0.73103E-04 Markov E=    -86.59869206     t=      367.0
 GROUPROTATION> Rotating group COO by     143.1509912572558     
 GROUPROTATION> Rotating group O2CH2CH3 by     100.5889676527812     
Qu       2654 E=      -84.7871435425 steps=  247 RMS= 0.32208E-04 Markov E=    -86.59921297     t=      367.2
 GROUPROTATION> Rotating group CH2CH32 by    -135.2764800880120     
Qu       2655 E=      -83.3920867456 steps=  260 RMS= 0.78422E-04 Markov E=    -86.59921297     t=      367.3
 GROUPROTATION> Rotating group COO by    -127.6059308053163     
 GROUPROTATION> Rotating group NH2 by    -8.889347708547115     
 GROUPROTATION> Rotating group AMIDE by    -45.19581806442120     
 GROUPROTATION> Rotating group 2CH2CH3 by     36.63984133813474     
Qu       2656 E=      -86.5986922626 steps=  247 RMS= 0.79563E-04 Markov E=    -86.59921297     t=      367.5
 GROUPROTATION> Rotating group AMIDE by    -4.754015755659927     
 GROUPROTATION> Rotating group CH2CH32 by     18.09571653962843     
 GROUPROTATION> Rotating group 2CH2CH3 by     64.63137692776358     
Qu       2657 E=      -84.7871435421 steps=  273 RMS= 0.64195E-04 Markov E=    -86.59869226     t=      367.6
 GROUPROTATION> Rotating group AMIDE by    -138.7228083812172     
 GROUPROTATION> Rotating group CH2CH31 by     75.33669344270751     
Qu       2658 E=      -83.2500060801 steps=  230 RMS= 0.60888E-04 Markov E=    -84.78714354     t=      367.7
 GROUPROTATION> Rotating group COO by     104.5131503332268     
Qu       2659 E=      -83.2479626734 steps=  218 RMS= 0.52273E-04 Markov E=    -83.25000608     t=      367.9
 GROUPROTATION> Rotating group NH2 by     33.91380652580089     
 GROUPROTATION> Rotating group AMIDE by     137.1031846711375     
 GROUPROTATION> Rotating group CH2CH31 by     98.49411080771638     
 GROUPROTATION> Rotating group CH2CH32 by     60.58064547326835     
Qu       2660 E=      -85.7109341678 steps=  238 RMS= 0.56873E-04 Markov E=    -83.24796267     t=      368.0
 GROUPROTATION> Rotating group COO by     102.4281266521887     
 GROUPROTATION> Rotating group O2CH2CH3 by     144.9880090968063     
Qu       2661 E=      -83.5774957236 steps=  229 RMS= 0.72707E-04 Markov E=    -85.71093417     t=      368.1
 GROUPROTATION> Rotating group CH2CH31 by    -145.2713915814579     
 GROUPROTATION> Rotating group CH2CH32 by     125.8118112132490     
 GROUPROTATION> Rotating group 2CH2CH3 by     42.72686486181617     
 GROUPROTATION> Rotating group O2CH2CH3 by    -99.33758008628135     
Qu       2662 E=      -85.4665355657 steps=  356 RMS= 0.66783E-04 Markov E=    -85.71093417     t=      368.3
 GROUPROTATION> Rotating group CH2CH31 by    -119.1747965408537     
 GROUPROTATION> Rotating group CH2CH32 by     147.1458791683394     
Qu       2663 E=      -86.5992130771 steps=  220 RMS= 0.89726E-04 Markov E=    -85.46653557     t=      368.5
 GROUPROTATION> Rotating group AMIDE by     55.73898642642135     
Qu       2664 E=      -86.5992130657 steps=  231 RMS= 0.85963E-04 Markov E=    -86.59921308     t=      368.6
 GROUPROTATION> Rotating group NH2 by    -36.07611560618835     
 GROUPROTATION> Rotating group AMIDE by    -92.50572660124256     
 GROUPROTATION> Rotating group CH2CH31 by     162.0729428493167     
 GROUPROTATION> Rotating group 2CH2CH3 by     70.94085710686610     
Qu       2665 E=      -85.0611572755 steps=  331 RMS= 0.41185E-04 Markov E=    -86.59921307     t=      368.8
 GROUPROTATION> Rotating group COO by    -33.21131501417673     
 GROUPROTATION> Rotating group AMIDE by     173.2725922022622     
Qu       2666 E=      -85.0735814008 steps=  208 RMS= 0.89831E-04 Markov E=    -86.59921307     t=      368.9
 GROUPROTATION> Rotating group AMIDE by    -21.05509523318602     
 GROUPROTATION> Rotating group CH2CH32 by     31.41600931823361     
Qu       2667 E=      -85.0735815079 steps=  221 RMS= 0.72246E-04 Markov E=    -85.07358140     t=      369.0
 GROUPROTATION> Rotating group NH2 by    -169.2147916904183     
 GROUPROTATION> Rotating group AMIDE by    -92.21150436580281     
Qu       2668 E=      -85.2828842891 steps=  254 RMS= 0.84184E-04 Markov E=    -85.07358151     t=      369.1
 GROUPROTATION> Rotating group COO by    -128.6152131681310     
 GROUPROTATION> Rotating group AMIDE by     158.6807196732708     
 GROUPROTATION> Rotating group CH2CH32 by    -142.3788786049249     
Qu       2669 E=      -83.8525575147 steps=  269 RMS= 0.76094E-04 Markov E=    -85.28288429     t=      369.3
 GROUPROTATION> Rotating group COO by    -33.83916461228423     
 GROUPROTATION> Rotating group CH2CH32 by    -170.3321099092381     
Qu       2670 E=      -86.4667671738 steps=  276 RMS= 0.88354E-04 Markov E=    -83.85255751     t=      369.5
 GROUPROTATION> Rotating group COO by     15.69500584817689     
 GROUPROTATION> Rotating group NH2 by     55.44142914441343     
 GROUPROTATION> Rotating group AMIDE by     18.53166430325370     
 GROUPROTATION> Rotating group CH2CH32 by    -179.5554355176737     
 GROUPROTATION> Rotating group O2CH2CH3 by    -178.5959793903024     
Qu       2671 E=      -81.4967434279 steps=  228 RMS= 0.36739E-04 Markov E=    -86.46676717     t=      369.6
 GROUPROTATION> Rotating group COO by    -78.81604982066978     
 GROUPROTATION> Rotating group NH2 by    -150.8409730817627     
 GROUPROTATION> Rotating group AMIDE by     25.97001260369124     
 GROUPROTATION> Rotating group O2CH2CH3 by     104.5146554512939     
Qu       2672 E=      -84.6420205956 steps=  271 RMS= 0.76412E-04 Markov E=    -86.46676717     t=      369.7
 GROUPROTATION> Rotating group COO by     174.4032315781188     
 GROUPROTATION> Rotating group NH2 by    -154.4826969827967     
 GROUPROTATION> Rotating group AMIDE by    -161.1800164026689     
 GROUPROTATION> Rotating group CH2CH32 by    -21.38174963546149     
Qu       2673 E=      -83.2702090802 steps=  215 RMS= 0.75200E-04 Markov E=    -84.64202060     t=      369.9
 GROUPROTATION> Rotating group NH2 by    -72.06282437488323     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.3513982798384     
Qu       2674 E=      -85.8039980543 steps=  272 RMS= 0.58228E-04 Markov E=    -84.64202060     t=      370.0
 GROUPROTATION> Rotating group CH2CH31 by     3.387042297037119     
 GROUPROTATION> Rotating group O2CH2CH3 by     81.35830558321251     
Qu       2675 E=      -84.9446653169 steps=  254 RMS= 0.70258E-04 Markov E=    -85.80399805     t=      370.2
 GROUPROTATION> Rotating group NH2 by     45.43089056543950     
 GROUPROTATION> Rotating group 2CH2CH3 by    -141.5152747688156     
Qu       2676 E=      -85.8039981274 steps=  295 RMS= 0.63403E-04 Markov E=    -84.94466532     t=      370.3
 GROUPROTATION> Rotating group COO by     21.47633688305242     
 GROUPROTATION> Rotating group 2CH2CH3 by    -147.4641978018234     
 GROUPROTATION> Rotating group O2CH2CH3 by     173.5011574286207     
Qu       2677 E=      -76.4437866518 steps=  300 RMS= 0.70980E-04 Markov E=    -85.80399813     t=      370.5
 GROUPROTATION> Rotating group COO by    -45.95297661569676     
 GROUPROTATION> Rotating group NH2 by     149.3700261103101     
 GROUPROTATION> Rotating group AMIDE by     73.60317198476577     
 GROUPROTATION> Rotating group CH2CH31 by     19.49693262126596     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.33021733045570     
Qu       2678 E=      -85.2624296874 steps=  286 RMS= 0.71669E-04 Markov E=    -85.80399813     t=      370.7
 GROUPROTATION> Rotating group NH2 by    -56.20065646090179     
 GROUPROTATION> Rotating group AMIDE by     162.3460427197159     
 GROUPROTATION> Rotating group CH2CH31 by    -32.70383536805067     
Qu       2679 E=      -83.4299337850 steps=  228 RMS= 0.79527E-04 Markov E=    -85.26242969     t=      370.8
 GROUPROTATION> Rotating group COO by    -48.88981860292159     
 GROUPROTATION> Rotating group NH2 by     45.46046711353359     
 GROUPROTATION> Rotating group AMIDE by     178.5872290367349     
 GROUPROTATION> Rotating group CH2CH31 by    -113.9088396258705     
Qu       2680 E=      -82.7814841501 steps=  234 RMS= 0.51764E-04 Markov E=    -85.26242969     t=      370.9
 GROUPROTATION> Rotating group NH2 by    -36.54727882394685     
 GROUPROTATION> Rotating group CH2CH31 by    -1.432900116480400     
 GROUPROTATION> Rotating group O2CH2CH3 by    -28.07305221317712     
Qu       2681 E=      -85.2624296880 steps=  233 RMS= 0.80884E-04 Markov E=    -85.26242969     t=      371.0
 GROUPROTATION> Rotating group NH2 by     65.50957384693588     
 GROUPROTATION> Rotating group CH2CH31 by     114.4228869491423     
Qu       2682 E=      -83.9799333853 steps=  248 RMS= 0.33469E-04 Markov E=    -85.26242969     t=      371.2
 GROUPROTATION> Rotating group NH2 by     32.00176059852974     
 GROUPROTATION> Rotating group CH2CH31 by     173.5906735663836     
Qu       2683 E=      -83.5448796952 steps=  283 RMS= 0.40338E-04 Markov E=    -85.26242969     t=      371.3
 GROUPROTATION> Rotating group NH2 by    -177.7271284882025     
 GROUPROTATION> Rotating group AMIDE by    -152.8376331733492     
 GROUPROTATION> Rotating group CH2CH32 by    -86.64625752698359     
Qu       2684 E=      -84.9452344871 steps=  211 RMS= 0.74301E-04 Markov E=    -85.26242969     t=      371.5
 GROUPROTATION> Rotating group COO by    -112.5293297659588     
 GROUPROTATION> Rotating group NH2 by     121.2884752417545     
 GROUPROTATION> Rotating group CH2CH31 by     156.7271947304297     
Qu       2685 E=      -83.5400851973 steps=  232 RMS= 0.49102E-04 Markov E=    -84.94523449     t=      371.6
 GROUPROTATION> Rotating group COO by     7.188205707896086     
 GROUPROTATION> Rotating group NH2 by    -38.66427893444929     
 GROUPROTATION> Rotating group 2CH2CH3 by    -124.2268914860610     
Qu       2686 E=      -80.8563418645 steps=  216 RMS= 0.85071E-04 Markov E=    -83.54008520     t=      371.7
 GROUPROTATION> Rotating group COO by    -148.1324699130642     
Qu       2687 E=      -83.5389917638 steps=  204 RMS= 0.81895E-04 Markov E=    -83.54008520     t=      371.8
 GROUPROTATION> Rotating group COO by     95.66656197417251     
 GROUPROTATION> Rotating group AMIDE by    -157.0859652513517     
Qu       2688 E=      -85.5408725505 steps=  235 RMS= 0.59883E-04 Markov E=    -83.53899176     t=      372.0
 GROUPROTATION> Rotating group NH2 by    -62.79184434007638     
 GROUPROTATION> Rotating group AMIDE by     164.2587500175256     
 GROUPROTATION> Rotating group CH2CH32 by     109.7515655133885     
 GROUPROTATION> Rotating group O2CH2CH3 by     69.82506950446331     
Qu       2689 E=      -81.7134593119 steps=  267 RMS= 0.65414E-04 Markov E=    -85.54087255     t=      372.1
 GROUPROTATION> Rotating group COO by     36.69603943261169     
 GROUPROTATION> Rotating group NH2 by     46.26984598079406     
 GROUPROTATION> Rotating group AMIDE by     57.05104868738977     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.8020808937885     
Qu       2690 E=      -80.6218594321 steps=  255 RMS= 0.78818E-04 Markov E=    -85.54087255     t=      372.3
 GROUPROTATION> Rotating group COO by    -117.8825991573362     
 GROUPROTATION> Rotating group AMIDE by     64.91954061353537     
 GROUPROTATION> Rotating group CH2CH32 by    -119.5179519711290     
Qu       2691 E=      -84.9930125146 steps=  251 RMS= 0.81479E-04 Markov E=    -85.54087255     t=      372.4
 GROUPROTATION> Rotating group AMIDE by     35.82527558669850     
 GROUPROTATION> Rotating group CH2CH31 by     170.6291597450574     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.5952666873434     
Qu       2692 E=      -81.4469883676 steps=  255 RMS= 0.52684E-04 Markov E=    -84.99301251     t=      372.5
 GROUPROTATION> Rotating group COO by    -147.6222892271593     
 GROUPROTATION> Rotating group NH2 by    -103.8829619832737     
Qu       2693 E=      -85.4213078607 steps=  204 RMS= 0.96488E-04 Markov E=    -84.99301251     t=      372.6
 GROUPROTATION> Rotating group COO by     3.616534909067708     
 GROUPROTATION> Rotating group NH2 by    -29.64424423789427     
 GROUPROTATION> Rotating group AMIDE by    -135.4255394052980     
Qu       2694 E=      -83.7491994952 steps=  237 RMS= 0.38128E-04 Markov E=    -85.42130786     t=      372.8
 GROUPROTATION> Rotating group NH2 by    -151.7976692688563     
 GROUPROTATION> Rotating group AMIDE by     75.00232341722410     
Qu       2695 E=      -85.7805678820 steps=  254 RMS= 0.69460E-04 Markov E=    -85.42130786     t=      372.9
 GROUPROTATION> Rotating group NH2 by     122.4193615960186     
 GROUPROTATION> Rotating group 2CH2CH3 by     61.74965868378133     
Qu       2696 E=      -85.4106093177 steps=  279 RMS= 0.49591E-04 Markov E=    -85.78056788     t=      373.1
 GROUPROTATION> Rotating group NH2 by    -112.1624805129204     
 GROUPROTATION> Rotating group AMIDE by     37.95717550722474     
 GROUPROTATION> Rotating group 2CH2CH3 by    -66.28430762078104     
Qu       2697 E=      -85.8341898007 steps=  292 RMS= 0.83662E-04 Markov E=    -85.41060932     t=      373.2
 GROUPROTATION> Rotating group COO by    -107.8349381481411     
 GROUPROTATION> Rotating group AMIDE by    -69.57298242785272     
 GROUPROTATION> Rotating group CH2CH32 by     108.1534388087538     
Qu       2698 E=      -86.3919744422 steps=  260 RMS= 0.38019E-04 Markov E=    -85.83418980     t=      373.4
 GROUPROTATION> Rotating group COO by     95.40977756895973     
 GROUPROTATION> Rotating group NH2 by     55.66377928974704     
 GROUPROTATION> Rotating group AMIDE by    -23.31882724225030     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.75449300835446     
 GROUPROTATION> Rotating group O2CH2CH3 by     2.975299490430041     
Qu       2699 E=      -86.3921576923 steps=  300 RMS= 0.70808E-04 Markov E=    -86.39197444     t=      373.6
 GROUPROTATION> Rotating group NH2 by     144.1438257713499     
 GROUPROTATION> Rotating group AMIDE by     11.54792162331193     
 GROUPROTATION> Rotating group CH2CH31 by     89.61544273399718     
Qu       2700 E=      -86.1326907673 steps=  218 RMS= 0.68910E-04 Markov E=    -86.39215769     t=      373.7
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     174.5520413228911     
 GROUPROTATION> Rotating group AMIDE by     132.2025078799960     
 GROUPROTATION> Rotating group 2CH2CH3 by    -84.65631665919439     
 GROUPROTATION> Rotating group O2CH2CH3 by     65.99863872456922     
Qu       2701 E=      -84.1807143438 steps=  333 RMS= 0.88145E-04 Markov E=    -86.13269077     t=      373.9
 GROUPROTATION> Rotating group COO by    -20.22221987254300     
 GROUPROTATION> Rotating group NH2 by     75.89686670317060     
 GROUPROTATION> Rotating group AMIDE by     28.28722339596407     
 GROUPROTATION> Rotating group CH2CH32 by     112.2429391235231     
Qu       2702 E=      -82.7633522699 steps=  225 RMS= 0.82292E-04 Markov E=    -84.18071434     t=      374.0
 GROUPROTATION> Rotating group NH2 by    -148.2751111849084     
 GROUPROTATION> Rotating group CH2CH31 by    -136.3491350147635     
Qu       2703 E=      -81.9045967701 steps=  254 RMS= 0.45661E-04 Markov E=    -82.76335227     t=      374.2
 GROUPROTATION> Rotating group COO by     59.34837542264200     
 GROUPROTATION> Rotating group AMIDE by     28.20707251537257     
 GROUPROTATION> Rotating group CH2CH31 by     124.3401788456378     
 GROUPROTATION> Rotating group O2CH2CH3 by     153.6808401509722     
Qu       2704 E=      -82.0232984288 steps=  249 RMS= 0.65852E-04 Markov E=    -82.76335227     t=      374.3
 GROUPROTATION> Rotating group CH2CH31 by    -49.12220723165870     
Qu       2705 E=      -82.0232984291 steps=  239 RMS= 0.59931E-04 Markov E=    -82.02329843     t=      374.5
 GROUPROTATION> Rotating group COO by     156.0286834977805     
 GROUPROTATION> Rotating group CH2CH31 by    -133.0880563963260     
Qu       2706 E=      -83.5577414154 steps=  315 RMS= 0.81577E-04 Markov E=    -82.02329843     t=      374.6
 GROUPROTATION> Rotating group COO by    -156.9379640664575     
 GROUPROTATION> Rotating group NH2 by    -169.9180424414363     
 GROUPROTATION> Rotating group AMIDE by     136.7212138169001     
Qu       2707 E=      -86.6765317729 steps=  228 RMS= 0.63571E-04 Markov E=    -83.55774142     t=      374.8
 GROUPROTATION> Rotating group COO by     35.48833571596274     
 GROUPROTATION> Rotating group AMIDE by    -107.0250656956199     
 GROUPROTATION> Rotating group CH2CH31 by    -173.3770694646066     
 GROUPROTATION> Rotating group CH2CH32 by     34.43249615554696     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.6365415372674     
Qu       2708 E=      -82.0703609100 steps=  373 RMS= 0.54839E-04 Markov E=    -86.67653177     t=      375.0
 GROUPROTATION> Rotating group COO by     51.92246264661848     
 GROUPROTATION> Rotating group AMIDE by     64.04152812512775     
Qu       2709 E=      -86.6765318379 steps=  246 RMS= 0.59951E-04 Markov E=    -86.67653177     t=      375.1
 GROUPROTATION> Rotating group NH2 by     65.99877334633656     
Qu       2710 E=      -85.9518732698 steps=  236 RMS= 0.16470E-04 Markov E=    -86.67653184     t=      375.3
 GROUPROTATION> Rotating group AMIDE by    -140.5406435107060     
 GROUPROTATION> Rotating group CH2CH32 by    -14.79289541036977     
 GROUPROTATION> Rotating group O2CH2CH3 by     92.37079824360771     
Qu       2711 E=      -84.3608179923 steps=  321 RMS= 0.64927E-04 Markov E=    -85.95187327     t=      375.5
 GROUPROTATION> Rotating group AMIDE by     164.0452972852755     
 GROUPROTATION> Rotating group CH2CH31 by     92.30937793990790     
Qu       2712 E=      -83.0433883294 steps=  226 RMS= 0.71851E-04 Markov E=    -85.95187327     t=      375.6
 GROUPROTATION> Rotating group NH2 by    -166.4868915216782     
 GROUPROTATION> Rotating group O2CH2CH3 by     170.5246593174773     
Qu       2713 E=      -84.6562599681 steps=  234 RMS= 0.74996E-04 Markov E=    -85.95187327     t=      375.7
 GROUPROTATION> Rotating group CH2CH31 by     78.47100878624431     
 GROUPROTATION> Rotating group CH2CH32 by    -16.82600949253939     
 GROUPROTATION> Rotating group 2CH2CH3 by    -106.0983249565794     
Qu       2714 E=      -85.7670236876 steps=  260 RMS= 0.92078E-04 Markov E=    -85.95187327     t=      375.9
 GROUPROTATION> Rotating group COO by     103.2056692051505     
 GROUPROTATION> Rotating group NH2 by    -37.28064775962796     
 GROUPROTATION> Rotating group CH2CH32 by    -31.93321202172082     
Qu       2715 E=      -85.7646787954 steps=  243 RMS= 0.51588E-04 Markov E=    -85.76702369     t=      376.0
 GROUPROTATION> Rotating group NH2 by     116.7942038948294     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.6098625113898     
Qu       2716 E=      -84.4151066711 steps=  285 RMS= 0.68517E-04 Markov E=    -85.76467880     t=      376.2
 GROUPROTATION> Rotating group COO by    -167.6447482990962     
 GROUPROTATION> Rotating group O2CH2CH3 by    -34.67893153913835     
Qu       2717 E=      -85.7670233775 steps=  231 RMS= 0.93000E-04 Markov E=    -85.76467880     t=      376.3
 GROUPROTATION> Rotating group NH2 by     85.63435094137969     
 GROUPROTATION> Rotating group CH2CH31 by    -179.8422711137064     
 GROUPROTATION> Rotating group CH2CH32 by     83.23541214100294     
 GROUPROTATION> Rotating group 2CH2CH3 by     49.85843628799518     
Qu       2718 E=      -85.1218628443 steps=  244 RMS= 0.68875E-04 Markov E=    -85.76702338     t=      376.4
 GROUPROTATION> Rotating group AMIDE by     71.89615720138345     
Qu       2719 E=      -85.1547773040 steps=  244 RMS= 0.45562E-04 Markov E=    -85.12186284     t=      376.6
 GROUPROTATION> Rotating group COO by     28.85173212003911     
 GROUPROTATION> Rotating group NH2 by    -126.0560766716149     
 GROUPROTATION> Rotating group AMIDE by    -44.46531619582873     
 GROUPROTATION> Rotating group CH2CH31 by     94.93598073031532     
Qu       2720 E=      -83.4735069478 steps=  257 RMS= 0.76578E-04 Markov E=    -85.15477730     t=      376.7
 GROUPROTATION> Rotating group COO by    -119.3114931586654     
 GROUPROTATION> Rotating group NH2 by    -28.80711611022559     
Qu       2721 E=      -83.4706132942 steps=  210 RMS= 0.18489E-04 Markov E=    -83.47350695     t=      376.8
 GROUPROTATION> Rotating group COO by    -59.14100372623192     
 GROUPROTATION> Rotating group NH2 by     63.67982087832761     
 GROUPROTATION> Rotating group AMIDE by    -9.851715359920927     
 GROUPROTATION> Rotating group CH2CH31 by     131.9345496307861     
 GROUPROTATION> Rotating group O2CH2CH3 by     42.56125271810988     
Qu       2722 E=      -85.4485699652 steps=  244 RMS= 0.42008E-04 Markov E=    -83.47061329     t=      377.0
 GROUPROTATION> Rotating group COO by    -108.3795211215782     
 GROUPROTATION> Rotating group NH2 by    -176.1184569565179     
 GROUPROTATION> Rotating group CH2CH32 by    -65.13580961345465     
Qu       2723 E=      -84.3607984306 steps=  238 RMS= 0.79001E-04 Markov E=    -85.44856997     t=      377.1
 GROUPROTATION> Rotating group NH2 by     112.2434541373144     
 GROUPROTATION> Rotating group AMIDE by    -70.83328792008786     
 GROUPROTATION> Rotating group CH2CH31 by     94.80737198632573     
 GROUPROTATION> Rotating group 2CH2CH3 by     154.7444081378588     
 GROUPROTATION> Rotating group O2CH2CH3 by     17.70074405154954     
Qu       2724 E=      -80.7792579234 steps=  331 RMS= 0.71011E-04 Markov E=    -85.44856997     t=      377.3
 GROUPROTATION> Rotating group COO by    -139.4323897420261     
 GROUPROTATION> Rotating group CH2CH31 by     171.7355789340561     
 GROUPROTATION> Rotating group 2CH2CH3 by     141.9608667204923     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.70841437140729     
Qu       2725 E=      -86.3262605444 steps=  293 RMS= 0.69809E-04 Markov E=    -85.44856997     t=      377.5
 GROUPROTATION> Rotating group CH2CH31 by    -50.17484730419625     
 GROUPROTATION> Rotating group CH2CH32 by     120.3731337586761     
 GROUPROTATION> Rotating group 2CH2CH3 by    -123.1094315827726     
 GROUPROTATION> Rotating group O2CH2CH3 by     114.7582301671873     
Qu       2726 E=      -84.0669475221 steps=  234 RMS= 0.83887E-04 Markov E=    -86.32626054     t=      377.6
 GROUPROTATION> Rotating group COO by    -37.23787066124404     
 GROUPROTATION> Rotating group CH2CH31 by     93.22097245111739     
Qu       2727 E=      -82.6457687194 steps=  224 RMS= 0.28155E-04 Markov E=    -86.32626054     t=      377.7
 GROUPROTATION> Rotating group COO by     108.2861981175271     
 GROUPROTATION> Rotating group NH2 by    -7.521187174831425     
 GROUPROTATION> Rotating group AMIDE by    -122.4795682078469     
 GROUPROTATION> Rotating group CH2CH31 by     152.4252577656986     
Qu       2728 E=      -80.8379325365 steps=  250 RMS= 0.95413E-04 Markov E=    -86.32626054     t=      377.8
 GROUPROTATION> Rotating group COO by    -148.4066314530090     
 GROUPROTATION> Rotating group NH2 by    -173.1224069943742     
 GROUPROTATION> Rotating group AMIDE by     147.9434431331632     
 GROUPROTATION> Rotating group CH2CH32 by    -36.48509538496218     
Qu       2729 E=      -84.8186141930 steps=  239 RMS= 0.49438E-04 Markov E=    -86.32626054     t=      378.0
 GROUPROTATION> Rotating group NH2 by    -52.23277732930642     
 GROUPROTATION> Rotating group CH2CH31 by     72.81112277407313     
 GROUPROTATION> Rotating group CH2CH32 by     92.70787952495245     
Qu       2730 E=      -84.6256866839 steps=  226 RMS= 0.24821E-04 Markov E=    -86.32626054     t=      378.1
 GROUPROTATION> Rotating group COO by     110.7675281790449     
Qu       2731 E=      -86.3248366224 steps=  215 RMS= 0.48684E-04 Markov E=    -86.32626054     t=      378.2
 GROUPROTATION> Rotating group COO by    -123.9062037279668     
Qu       2732 E=      -86.3262605206 steps=  203 RMS= 0.74023E-04 Markov E=    -86.32483662     t=      378.3
 GROUPROTATION> Rotating group AMIDE by     147.2353570678302     
Qu       2733 E=      -84.6428469791 steps=  231 RMS= 0.76397E-04 Markov E=    -86.32626052     t=      378.5
 GROUPROTATION> Rotating group COO by    -139.3368416954441     
 GROUPROTATION> Rotating group O2CH2CH3 by    -11.73691333355010     
Qu       2734 E=      -84.6416255792 steps=  212 RMS= 0.53717E-04 Markov E=    -84.64284698     t=      378.6
 GROUPROTATION> Rotating group COO by     13.57754915680693     
 GROUPROTATION> Rotating group 2CH2CH3 by     85.05899957700905     
Qu       2735 E=      -79.1193687320 steps=  291 RMS= 0.79214E-04 Markov E=    -84.64162558     t=      378.8
 GROUPROTATION> Rotating group 2CH2CH3 by     34.81858317165845     
 GROUPROTATION> Rotating group O2CH2CH3 by    -36.12577553784480     
Qu       2736 E=      -84.6416255029 steps=  223 RMS= 0.88262E-04 Markov E=    -84.64162558     t=      378.9
 GROUPROTATION> Rotating group NH2 by    -44.08901534504630     
 GROUPROTATION> Rotating group AMIDE by    -140.7842695505831     
 GROUPROTATION> Rotating group CH2CH32 by    -99.88347007421851     
 GROUPROTATION> Rotating group O2CH2CH3 by     158.6062719567751     
Qu       2737 E=      -83.6785750686 steps=  285 RMS= 0.88593E-04 Markov E=    -84.64162550     t=      379.0
 GROUPROTATION> Rotating group COO by    -156.3701121107727     
 GROUPROTATION> Rotating group AMIDE by     160.9982523661485     
 GROUPROTATION> Rotating group O2CH2CH3 by    -39.27634643590523     
Qu       2738 E=      -86.3262604929 steps=  244 RMS= 0.87997E-04 Markov E=    -84.64162550     t=      379.2
 GROUPROTATION> Rotating group COO by     133.6934146386343     
 GROUPROTATION> Rotating group NH2 by    -38.99902480018928     
 GROUPROTATION> Rotating group AMIDE by     96.32627557980629     
 GROUPROTATION> Rotating group 2CH2CH3 by     153.0293809114529     
Qu       2739 E=      -81.0215786729 steps=  270 RMS= 0.45529E-04 Markov E=    -86.32626049     t=      379.3
 GROUPROTATION> Rotating group COO by    -53.98073639163269     
 GROUPROTATION> Rotating group CH2CH31 by    -25.05653148304927     
Qu       2740 E=      -86.3262605418 steps=  221 RMS= 0.62685E-04 Markov E=    -86.32626049     t=      379.5
 GROUPROTATION> Rotating group COO by     36.37172486457942     
 GROUPROTATION> Rotating group AMIDE by    -25.85436151913959     
 GROUPROTATION> Rotating group CH2CH31 by    -111.9715778101314     
Qu       2741 E=      -85.3190840551 steps=  241 RMS= 0.33749E-04 Markov E=    -86.32626054     t=      379.6
 GROUPROTATION> Rotating group COO by     171.4334741852484     
 GROUPROTATION> Rotating group NH2 by    -132.5759706594930     
 GROUPROTATION> Rotating group AMIDE by     125.7260344596526     
 GROUPROTATION> Rotating group CH2CH31 by     27.28046352128390     
Qu       2742 E=      -83.5134867472 steps=  234 RMS= 0.74675E-04 Markov E=    -85.31908406     t=      379.7
 GROUPROTATION> Rotating group AMIDE by    -152.8477057411789     
Qu       2743 E=      -83.3418557916 steps=  216 RMS= 0.45720E-04 Markov E=    -85.31908406     t=      379.8
 GROUPROTATION> Rotating group NH2 by     153.3476489760624     
 GROUPROTATION> Rotating group O2CH2CH3 by    -173.2245370919570     
Qu       2744 E=      -81.5090189234 steps=  223 RMS= 0.29290E-04 Markov E=    -85.31908406     t=      380.0
 GROUPROTATION> Rotating group COO by     5.877650327098305     
 GROUPROTATION> Rotating group 2CH2CH3 by     178.1307064559755     
Qu       2745 E=      -83.0816535773 steps=  224 RMS= 0.87567E-04 Markov E=    -81.50901892     t=      380.1
 GROUPROTATION> Rotating group COO by    -96.82163903349355     
 GROUPROTATION> Rotating group O2CH2CH3 by     177.2079249076913     
Qu       2746 E=      -84.8307081944 steps=  237 RMS= 0.68549E-04 Markov E=    -83.08165358     t=      380.2
 GROUPROTATION> Rotating group CH2CH31 by    -147.8213574307862     
Qu       2747 E=      -83.0605051612 steps=  251 RMS= 0.44795E-04 Markov E=    -84.83070819     t=      380.4
 GROUPROTATION> Rotating group NH2 by     8.055955799785931     
 GROUPROTATION> Rotating group AMIDE by     90.45880312972328     
 GROUPROTATION> Rotating group CH2CH31 by    -111.7824700659861     
Qu       2748 E=      -82.8086820526 steps=  242 RMS= 0.29035E-04 Markov E=    -84.83070819     t=      380.5
 GROUPROTATION> Rotating group NH2 by    -68.98162900136944     
 GROUPROTATION> Rotating group CH2CH31 by     24.91850167583912     
 GROUPROTATION> Rotating group CH2CH32 by     9.155595120496027     
Qu       2749 E=      -85.4485699650 steps=  238 RMS= 0.64628E-04 Markov E=    -84.83070819     t=      380.6
 GROUPROTATION> Rotating group NH2 by     117.4360294545296     
 GROUPROTATION> Rotating group CH2CH31 by    -143.3844448066999     
 GROUPROTATION> Rotating group CH2CH32 by     135.0488591038505     
Qu       2750 E=      -86.0075871109 steps=  223 RMS= 0.62398E-04 Markov E=    -85.44856997     t=      380.7
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     164.1232043359007     
 GROUPROTATION> Rotating group CH2CH31 by    -47.84692190575360     
Qu       2751 E=      -86.0065756336 steps=  237 RMS= 0.61870E-04 Markov E=    -86.00758711     t=      380.9
 GROUPROTATION> Rotating group COO by     150.7798285415751     
 GROUPROTATION> Rotating group NH2 by     122.6179009042506     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.7185984039839     
Qu       2752 E=      -85.0849081350 steps=  230 RMS= 0.76704E-04 Markov E=    -86.00657563     t=      381.0
 GROUPROTATION> Rotating group NH2 by     89.89775159255559     
 GROUPROTATION> Rotating group AMIDE by    -66.74030711360876     
 GROUPROTATION> Rotating group CH2CH31 by     22.87583781950519     
 GROUPROTATION> Rotating group O2CH2CH3 by    -9.246447200936423     
Qu       2753 E=      -87.0942190686 steps=  224 RMS= 0.38984E-04 Markov E=    -86.00657563     t=      381.1
 GROUPROTATION> Rotating group COO by    -105.0840267077351     
 GROUPROTATION> Rotating group CH2CH31 by     71.36319644398932     
Qu       2754 E=      -86.4298954979 steps=  247 RMS= 0.96970E-04 Markov E=    -87.09421907     t=      381.3
 GROUPROTATION> Rotating group NH2 by    -13.22776492484271     
 GROUPROTATION> Rotating group AMIDE by     63.78201646720642     
Qu       2755 E=      -87.0942190681 steps=  249 RMS= 0.73818E-04 Markov E=    -87.09421907     t=      381.4
 GROUPROTATION> Rotating group CH2CH32 by     125.0378949607160     
 GROUPROTATION> Rotating group 2CH2CH3 by    -45.43718825536736     
Qu       2756 E=      -86.3406481209 steps=  259 RMS= 0.35663E-04 Markov E=    -87.09421907     t=      381.5
 GROUPROTATION> Rotating group COO by    -38.45092486966055     
 GROUPROTATION> Rotating group NH2 by    -2.283434570217939     
Qu       2757 E=      -86.3406466577 steps=  194 RMS= 0.91772E-04 Markov E=    -86.34064812     t=      381.7
 GROUPROTATION> Rotating group CH2CH31 by     101.3870950598561     
Qu       2758 E=      -84.0037054509 steps=  231 RMS= 0.34983E-04 Markov E=    -86.34064666     t=      381.8
 GROUPROTATION> Rotating group COO by     174.6284429585119     
Qu       2759 E=      -86.3378909517 steps=  183 RMS= 0.63184E-04 Markov E=    -86.34064666     t=      381.9
 GROUPROTATION> Rotating group COO by     133.3989457145811     
 GROUPROTATION> Rotating group AMIDE by    -94.82941837968711     
 GROUPROTATION> Rotating group 2CH2CH3 by    -142.6265217037195     
Qu       2760 E=      -80.1919863539 steps=  239 RMS= 0.80317E-04 Markov E=    -86.33789095     t=      382.0
 GROUPROTATION> Rotating group AMIDE by     58.21480195477563     
 GROUPROTATION> Rotating group CH2CH32 by    -157.4063001371848     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.91377481221473     
Qu       2761 E=      -87.0941111345 steps=  281 RMS= 0.39594E-04 Markov E=    -86.33789095     t=      382.2
Qu       2762 E=      -87.0941111345 steps=    0 RMS= 0.39594E-04 Markov E=    -87.09411113     t=      382.2
 GROUPROTATION> Rotating group COO by    -7.734904513710159     
 GROUPROTATION> Rotating group AMIDE by    -75.63954870944995     
 GROUPROTATION> Rotating group CH2CH31 by     76.97264034628502     
 GROUPROTATION> Rotating group CH2CH32 by     91.33430321042935     
Qu       2763 E=      -82.1042828666 steps=  254 RMS= 0.92701E-04 Markov E=    -87.09411113     t=      382.3
 GROUPROTATION> Rotating group O2CH2CH3 by     15.15467839798315     
Qu       2764 E=      -87.0941108862 steps=  206 RMS= 0.87677E-04 Markov E=    -87.09411113     t=      382.4
 GROUPROTATION> Rotating group CH2CH31 by     103.4033965215489     
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.66327852159871     
Qu       2765 E=      -86.4298955017 steps=  223 RMS= 0.29545E-04 Markov E=    -87.09411089     t=      382.6
 GROUPROTATION> Rotating group COO by    -103.6637497261441     
 GROUPROTATION> Rotating group CH2CH31 by    -170.8808094019728     
 GROUPROTATION> Rotating group CH2CH32 by    -40.12358782729103     
 GROUPROTATION> Rotating group O2CH2CH3 by     22.79085047051511     
Qu       2766 E=      -87.0942190689 steps=  247 RMS= 0.47862E-04 Markov E=    -86.42989550     t=      382.7
 GROUPROTATION> Rotating group NH2 by    -87.34840019697944     
 GROUPROTATION> Rotating group AMIDE by    -115.3573544401650     
Qu       2767 E=      -84.1860722394 steps=  227 RMS= 0.42568E-04 Markov E=    -87.09421907     t=      382.8
 GROUPROTATION> Rotating group NH2 by     124.7138967518553     
 GROUPROTATION> Rotating group O2CH2CH3 by    -167.4555090811443     
Qu       2768 E=      -82.0517990377 steps=  242 RMS= 0.64984E-04 Markov E=    -84.18607224     t=      383.0
 GROUPROTATION> Rotating group COO by    -163.0794849412626     
 GROUPROTATION> Rotating group NH2 by    -19.50468373717847     
 GROUPROTATION> Rotating group CH2CH32 by     124.4045848952469     
Qu       2769 E=      -81.8032038592 steps=  237 RMS= 0.47522E-04 Markov E=    -82.05179904     t=      383.1
 GROUPROTATION> Rotating group NH2 by     108.3413162106727     
 GROUPROTATION> Rotating group AMIDE by    -10.89533821248305     
Qu       2770 E=      -81.7922082882 steps=  209 RMS= 0.43880E-04 Markov E=    -81.80320386     t=      383.2
 GROUPROTATION> Rotating group COO by     10.23393433620150     
 GROUPROTATION> Rotating group AMIDE by    -74.26036881248504     
 GROUPROTATION> Rotating group CH2CH31 by     152.8636553462237     
Qu       2771 E=      -80.4701626153 steps=  243 RMS= 0.63221E-04 Markov E=    -81.79220829     t=      383.3
 GROUPROTATION> Rotating group COO by     79.51895145462548     
Qu       2772 E=      -81.7922082104 steps=  210 RMS= 0.93176E-04 Markov E=    -81.79220829     t=      383.5
 GROUPROTATION> Rotating group COO by     142.6669111857562     
 GROUPROTATION> Rotating group NH2 by     81.53882375109569     
 GROUPROTATION> Rotating group AMIDE by     110.6094828564214     
 GROUPROTATION> Rotating group CH2CH31 by    -22.71861758502031     
Qu       2773 E=      -83.4483949208 steps=  222 RMS= 0.56454E-04 Markov E=    -81.79220821     t=      383.6
 GROUPROTATION> Rotating group COO by    -59.95859409822445     
 GROUPROTATION> Rotating group NH2 by    -167.0603234418016     
Qu       2774 E=      -83.6816482817 steps=  212 RMS= 0.87203E-04 Markov E=    -83.44839492     t=      383.7
Qu       2775 E=      -83.6816482817 steps=    0 RMS= 0.87203E-04 Markov E=    -83.68164828     t=      383.7
 GROUPROTATION> Rotating group COO by    -150.0576814701583     
 GROUPROTATION> Rotating group NH2 by     31.27202676221472     
 GROUPROTATION> Rotating group CH2CH31 by    -145.6754971774008     
 GROUPROTATION> Rotating group 2CH2CH3 by     171.4362445108021     
Qu       2776 E=      -79.8296620183 steps=  202 RMS= 0.77310E-04 Markov E=    -83.68164828     t=      383.8
 GROUPROTATION> Rotating group NH2 by    -29.28472125479856     
 GROUPROTATION> Rotating group 2CH2CH3 by     100.6479036109240     
Qu       2777 E=      -82.3736556647 steps=  224 RMS= 0.57925E-04 Markov E=    -83.68164828     t=      383.9
 GROUPROTATION> Rotating group COO by    -141.7749722129696     
 GROUPROTATION> Rotating group NH2 by    -128.6919308261187     
 GROUPROTATION> Rotating group AMIDE by     7.723421612267493     
Qu       2778 E=      -84.5579234487 steps=  218 RMS= 0.73280E-04 Markov E=    -83.68164828     t=      384.0
 GROUPROTATION> Rotating group NH2 by    -116.9030659432285     
 GROUPROTATION> Rotating group AMIDE by    -42.98456772382642     
 GROUPROTATION> Rotating group CH2CH32 by     11.07207946995249     
Qu       2779 E=      -83.4496324664 steps=  201 RMS= 0.96504E-04 Markov E=    -84.55792345     t=      384.2
 GROUPROTATION> Rotating group NH2 by    -162.5421334018410     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.85135754500429     
Qu       2780 E=      -83.6825102403 steps=  230 RMS= 0.73529E-04 Markov E=    -83.44963247     t=      384.3
 GROUPROTATION> Rotating group COO by    -1.915922878334868     
 GROUPROTATION> Rotating group NH2 by     23.72468766233910     
 GROUPROTATION> Rotating group CH2CH31 by     36.64733981218831     
Qu       2781 E=      -83.6825103684 steps=  224 RMS= 0.42228E-04 Markov E=    -83.68251024     t=      384.4
 GROUPROTATION> Rotating group COO by     36.44813908070176     
 GROUPROTATION> Rotating group CH2CH31 by    -71.09541535512507     
 GROUPROTATION> Rotating group CH2CH32 by    -88.42721188484263     
Qu       2782 E=      -84.4511498585 steps=  278 RMS= 0.71906E-04 Markov E=    -83.68251037     t=      384.6
 GROUPROTATION> Rotating group COO by     149.0928773653916     
 GROUPROTATION> Rotating group NH2 by     131.9561252510125     
 GROUPROTATION> Rotating group CH2CH31 by     81.46785336983098     
Qu       2783 E=      -83.6234330861 steps=  222 RMS= 0.66286E-04 Markov E=    -84.45114986     t=      384.7
 GROUPROTATION> Rotating group NH2 by    -48.75026410094392     
 GROUPROTATION> Rotating group CH2CH31 by     35.41699513700177     
 GROUPROTATION> Rotating group O2CH2CH3 by    -2.916383473521975     
Qu       2784 E=      -83.6234331671 steps=  225 RMS= 0.77536E-04 Markov E=    -83.62343309     t=      384.8
 GROUPROTATION> Rotating group COO by    -98.60586834540403     
 GROUPROTATION> Rotating group NH2 by     141.5361136511292     
 GROUPROTATION> Rotating group 2CH2CH3 by    -70.43354193146773     
Qu       2785 E=      -79.4650291889 steps=  236 RMS= 0.55191E-04 Markov E=    -83.62343317     t=      384.9
 GROUPROTATION> Rotating group COO by    -12.47927996838519     
 GROUPROTATION> Rotating group NH2 by     23.13106148669923     
 GROUPROTATION> Rotating group CH2CH31 by    -15.02774671973029     
 GROUPROTATION> Rotating group CH2CH32 by    -75.25750160529712     
Qu       2786 E=      -83.0816536706 steps=  226 RMS= 0.58133E-04 Markov E=    -83.62343317     t=      385.1
 GROUPROTATION> Rotating group COO by     46.66439345311380     
Qu       2787 E=      -83.6234327753 steps=  210 RMS= 0.68125E-04 Markov E=    -83.62343317     t=      385.2
 GROUPROTATION> Rotating group COO by    -60.03054701019525     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.15770777009919     
Qu       2788 E=      -84.6381919452 steps=  245 RMS= 0.88740E-04 Markov E=    -83.62343278     t=      385.3
 GROUPROTATION> Rotating group COO by    -78.84713967055812     
Qu       2789 E=      -84.6381918843 steps=  222 RMS= 0.32209E-04 Markov E=    -84.63819195     t=      385.5
 GROUPROTATION> Rotating group COO by    -156.9920716346573     
 GROUPROTATION> Rotating group NH2 by    -139.9436510337729     
 GROUPROTATION> Rotating group 2CH2CH3 by     168.2054142072561     
Qu       2790 E=      -82.9974927027 steps=  249 RMS= 0.82239E-04 Markov E=    -84.63819188     t=      385.6
 GROUPROTATION> Rotating group NH2 by    -138.5636223464009     
 GROUPROTATION> Rotating group AMIDE by    -128.4298701203783     
 GROUPROTATION> Rotating group CH2CH31 by    -114.2208784188654     
Qu       2791 E=      -80.1149779826 steps=  211 RMS= 0.55886E-04 Markov E=    -82.99749270     t=      385.7
 GROUPROTATION> Rotating group AMIDE by     6.447733997300529     
 GROUPROTATION> Rotating group CH2CH32 by    -62.73908062941335     
 GROUPROTATION> Rotating group O2CH2CH3 by    -20.80134523875996     
Qu       2792 E=      -82.9974927119 steps=  269 RMS= 0.63107E-04 Markov E=    -82.99749270     t=      385.9
 GROUPROTATION> Rotating group COO by     105.7770607643981     
 GROUPROTATION> Rotating group CH2CH31 by     154.2426512671998     
Qu       2793 E=      -83.0408603734 steps=  257 RMS= 0.85183E-04 Markov E=    -82.99749271     t=      386.0
 GROUPROTATION> Rotating group CH2CH31 by     129.6499936043499     
 GROUPROTATION> Rotating group CH2CH32 by    -66.94369581570744     
 GROUPROTATION> Rotating group O2CH2CH3 by     161.4260570376967     
Qu       2794 E=      -68.6080203269 steps=  287 RMS= 0.60828E-04 Markov E=    -83.04086037     t=      386.2
 GROUPROTATION> Rotating group NH2 by    -32.20702657735636     
 GROUPROTATION> Rotating group 2CH2CH3 by    -76.61933789134294     
Qu       2795 E=      -84.4726490548 steps=  256 RMS= 0.75586E-04 Markov E=    -83.04086037     t=      386.3
 GROUPROTATION> Rotating group CH2CH31 by     29.99945084532120     
 GROUPROTATION> Rotating group CH2CH32 by     165.4621298110979     
 GROUPROTATION> Rotating group O2CH2CH3 by     126.2912956263443     
Qu       2796 E=      -84.4322487586 steps=  216 RMS= 0.71905E-04 Markov E=    -84.47264905     t=      386.4
 GROUPROTATION> Rotating group CH2CH31 by     51.31855676102587     
 GROUPROTATION> Rotating group CH2CH32 by    -107.5784006450673     
 GROUPROTATION> Rotating group O2CH2CH3 by     47.83107669979148     
Qu       2797 E=      -82.7023528619 steps=  257 RMS= 0.55998E-04 Markov E=    -84.43224876     t=      386.6
 GROUPROTATION> Rotating group AMIDE by     26.69177287043061     
 GROUPROTATION> Rotating group CH2CH31 by    -134.4141277343051     
 GROUPROTATION> Rotating group 2CH2CH3 by    -155.3376640385946     
Qu       2798 E=      -83.4895963226 steps=  257 RMS= 0.47353E-04 Markov E=    -84.43224876     t=      386.7
 GROUPROTATION> Rotating group NH2 by     61.22016050524761     
 GROUPROTATION> Rotating group 2CH2CH3 by     16.15685290866210     
Qu       2799 E=      -83.4895963143 steps=  220 RMS= 0.21770E-04 Markov E=    -83.48959632     t=      386.8
 GROUPROTATION> Rotating group COO by     95.68406840084297     
 GROUPROTATION> Rotating group NH2 by     86.64046304409990     
 GROUPROTATION> Rotating group AMIDE by     152.4459254097031     
 GROUPROTATION> Rotating group CH2CH32 by    -125.5627555958765     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.3366905649559     
Qu       2800 E=      -80.9610766634 steps=  316 RMS= 0.43987E-04 Markov E=    -83.48959631     t=      387.0
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   -0.9010341317706372     
 GROUPROTATION> Rotating group NH2 by     106.6969490204422     
 GROUPROTATION> Rotating group AMIDE by    -21.07961590623366     
 GROUPROTATION> Rotating group CH2CH32 by     143.5854041346602     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.76772002997794     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.4009567141198     
Qu       2801 E=      -83.3511602116 steps=  297 RMS= 0.44647E-04 Markov E=    -83.48959631     t=      387.2
 GROUPROTATION> Rotating group NH2 by    -70.54342073636690     
 GROUPROTATION> Rotating group CH2CH32 by     172.0505414738350     
 GROUPROTATION> Rotating group O2CH2CH3 by     81.29086379666892     
Qu       2802 E=      -84.6886272395 steps=  238 RMS= 0.40811E-04 Markov E=    -83.35116021     t=      387.4
 GROUPROTATION> Rotating group COO by    -137.0584872903763     
 GROUPROTATION> Rotating group NH2 by    -36.33263537313239     
 GROUPROTATION> Rotating group CH2CH32 by     52.71569396782235     
Qu       2803 E=      -84.6859563637 steps=  241 RMS= 0.41218E-04 Markov E=    -84.68862724     t=      387.5
 GROUPROTATION> Rotating group COO by    -173.7267842352029     
 GROUPROTATION> Rotating group NH2 by     46.29064790087117     
 GROUPROTATION> Rotating group 2CH2CH3 by    -37.52423195066016     
Qu       2804 E=      -85.3190840322 steps=  231 RMS= 0.79549E-04 Markov E=    -84.68595636     t=      387.6
 GROUPROTATION> Rotating group COO by     103.1018874206870     
 GROUPROTATION> Rotating group NH2 by    -175.0126567668509     
 GROUPROTATION> Rotating group AMIDE by     151.2308553093983     
 GROUPROTATION> Rotating group CH2CH31 by     112.9763091953767     
 GROUPROTATION> Rotating group O2CH2CH3 by     179.8491464575739     
Qu       2805 E=      -80.9811971972 steps=  253 RMS= 0.31421E-04 Markov E=    -85.31908403     t=      387.8
 GROUPROTATION> Rotating group COO by    -88.09970552625359     
 GROUPROTATION> Rotating group NH2 by    -153.1489512650454     
 GROUPROTATION> Rotating group CH2CH31 by    -94.16933205730395     
 GROUPROTATION> Rotating group CH2CH32 by     101.4943236920353     
 GROUPROTATION> Rotating group 2CH2CH3 by    -74.72803680439438     
Qu       2806 E=      -87.0942190669 steps=  277 RMS= 0.53546E-04 Markov E=    -85.31908403     t=      387.9
 GROUPROTATION> Rotating group NH2 by     59.65225997047426     
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.11650667984219     
Qu       2807 E=      -81.2913215378 steps=  244 RMS= 0.78783E-04 Markov E=    -87.09421907     t=      388.1
 GROUPROTATION> Rotating group AMIDE by     13.38651565157384     
 GROUPROTATION> Rotating group CH2CH31 by    -125.9345736402103     
 GROUPROTATION> Rotating group CH2CH32 by    -156.9209979609006     
 GROUPROTATION> Rotating group 2CH2CH3 by    -29.68463426720538     
Qu       2808 E=      -84.6495909270 steps=  243 RMS= 0.21602E-04 Markov E=    -87.09421907     t=      388.2
 GROUPROTATION> Rotating group NH2 by    -154.3531273792426     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.1946528468460     
Qu       2809 E=      -84.0500566319 steps=  261 RMS= 0.71302E-04 Markov E=    -87.09421907     t=      388.3
 GROUPROTATION> Rotating group COO by    -41.77831080713350     
 GROUPROTATION> Rotating group CH2CH32 by    -49.53968378959950     
Qu       2810 E=      -87.0942190682 steps=  237 RMS= 0.56724E-04 Markov E=    -87.09421907     t=      388.5
 GROUPROTATION> Rotating group COO by    -122.9370854413565     
 GROUPROTATION> Rotating group NH2 by    -97.51190048758967     
 GROUPROTATION> Rotating group CH2CH31 by     93.61658723054870     
Qu       2811 E=      -85.3991704542 steps=  231 RMS= 0.24002E-04 Markov E=    -87.09421907     t=      388.6
 GROUPROTATION> Rotating group CH2CH31 by     116.5282762757151     
 GROUPROTATION> Rotating group 2CH2CH3 by     92.02323878126218     
Qu       2812 E=      -85.6524749485 steps=  277 RMS= 0.65098E-04 Markov E=    -87.09421907     t=      388.8
 GROUPROTATION> Rotating group COO by    -127.7421438468709     
 GROUPROTATION> Rotating group CH2CH31 by     176.4333566978029     
 GROUPROTATION> Rotating group CH2CH32 by    -96.52870503438304     
 GROUPROTATION> Rotating group O2CH2CH3 by    -137.5160250119191     
Qu       2813 E=      -80.3878953089 steps=  226 RMS= 0.87109E-04 Markov E=    -85.65247495     t=      388.9
 GROUPROTATION> Rotating group NH2 by    -122.2030013476729     
 GROUPROTATION> Rotating group AMIDE by    -163.8388997156005     
 GROUPROTATION> Rotating group CH2CH31 by    -165.1887725202366     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.77859063768337     
Qu       2814 E=      -84.1860722380 steps=  282 RMS= 0.92909E-04 Markov E=    -85.65247495     t=      389.0
 GROUPROTATION> Rotating group COO by    -80.63642079333320     
 GROUPROTATION> Rotating group NH2 by     91.23148543111608     
 GROUPROTATION> Rotating group CH2CH31 by     93.07854587423481     
 GROUPROTATION> Rotating group O2CH2CH3 by     43.59769906516196     
Qu       2815 E=      -85.3837075384 steps=  280 RMS= 0.74697E-04 Markov E=    -85.65247495     t=      389.2
 GROUPROTATION> Rotating group COO by    -53.19654360558764     
 GROUPROTATION> Rotating group CH2CH32 by    -113.6310837717850     
Qu       2816 E=      -85.7422195834 steps=  230 RMS= 0.67620E-04 Markov E=    -85.65247495     t=      389.3
 GROUPROTATION> Rotating group NH2 by    -127.1314098567064     
 GROUPROTATION> Rotating group AMIDE by    -87.56877319378529     
Qu       2817 E=      -84.8355354412 steps=  257 RMS= 0.59436E-04 Markov E=    -85.74221958     t=      389.5
 GROUPROTATION> Rotating group NH2 by    -175.4563848420986     
Qu       2818 E=      -84.8355352849 steps=  213 RMS= 0.75223E-04 Markov E=    -85.74221958     t=      389.6
 GROUPROTATION> Rotating group COO by     124.2684292043666     
 GROUPROTATION> Rotating group NH2 by     117.0742564796798     
 GROUPROTATION> Rotating group CH2CH31 by     68.31633628612366     
 GROUPROTATION> Rotating group CH2CH32 by     113.2696046620654     
Qu       2819 E=      -86.2875698682 steps=  233 RMS= 0.45801E-04 Markov E=    -84.83553528     t=      389.7
 GROUPROTATION> Rotating group COO by     129.2680472719373     
 GROUPROTATION> Rotating group AMIDE by    -178.5979529968490     
 GROUPROTATION> Rotating group O2CH2CH3 by     150.0961036443098     
Qu       2820 E=      -79.0910943029 steps=  225 RMS= 0.75310E-04 Markov E=    -86.28756987     t=      389.9
 GROUPROTATION> Rotating group COO by     143.5213763246231     
 GROUPROTATION> Rotating group NH2 by     173.2633476094215     
 GROUPROTATION> Rotating group CH2CH31 by    -113.6373665092285     
 GROUPROTATION> Rotating group 2CH2CH3 by    -77.15380382155476     
Qu       2821 E=      -85.9887848416 steps=  259 RMS= 0.87653E-04 Markov E=    -86.28756987     t=      390.0
 GROUPROTATION> Rotating group COO by     166.7738954130727     
 GROUPROTATION> Rotating group AMIDE by    -74.79188636108314     
 GROUPROTATION> Rotating group 2CH2CH3 by    -79.74654010398071     
Qu       2822 E=      -85.9894089445 steps=  315 RMS= 0.85456E-04 Markov E=    -85.98878484     t=      390.2
 GROUPROTATION> Rotating group COO by    -30.29745786789562     
Qu       2823 E=      -85.9894088297 steps=  205 RMS= 0.67641E-04 Markov E=    -85.98940894     t=      390.3
 GROUPROTATION> Rotating group COO by     103.9358385663564     
 GROUPROTATION> Rotating group 2CH2CH3 by     82.38347088646668     
Qu       2824 E=      -85.0566635620 steps=  282 RMS= 0.89929E-04 Markov E=    -85.98940883     t=      390.4
 GROUPROTATION> Rotating group NH2 by    -103.6513462954800     
 GROUPROTATION> Rotating group CH2CH32 by    -15.17723358444002     
Qu       2825 E=      -86.3824361910 steps=  215 RMS= 0.99120E-04 Markov E=    -85.98940883     t=      390.6
 GROUPROTATION> Rotating group COO by    -45.31634957442988     
 GROUPROTATION> Rotating group CH2CH31 by    -77.56476687464276     
Qu       2826 E=      -87.0941111342 steps=  262 RMS= 0.47543E-04 Markov E=    -86.38243619     t=      390.7
 GROUPROTATION> Rotating group 2CH2CH3 by     169.8554432269148     
Qu       2827 E=      -85.2876110759 steps=  296 RMS= 0.60887E-04 Markov E=    -87.09411113     t=      390.9
 GROUPROTATION> Rotating group COO by     151.5517686198717     
 GROUPROTATION> Rotating group NH2 by     61.89102097948529     
 GROUPROTATION> Rotating group AMIDE by     124.6514890961848     
 GROUPROTATION> Rotating group CH2CH31 by     173.7336580950951     
Qu       2828 E=      -86.4063533318 steps=  290 RMS= 0.62346E-04 Markov E=    -87.09411113     t=      391.1
 GROUPROTATION> Rotating group COO by    -161.2537607417472     
 GROUPROTATION> Rotating group NH2 by    -70.74587512433068     
 GROUPROTATION> Rotating group 2CH2CH3 by    -172.5921543214023     
Qu       2829 E=      -81.4882316720 steps=  266 RMS= 0.48180E-04 Markov E=    -86.40635333     t=      391.2
 GROUPROTATION> Rotating group COO by     159.1679811411172     
 GROUPROTATION> Rotating group AMIDE by     75.05670080915645     
Qu       2830 E=      -86.3563747576 steps=  243 RMS= 0.60421E-04 Markov E=    -86.40635333     t=      391.3
 GROUPROTATION> Rotating group COO by    -132.2615661469933     
 GROUPROTATION> Rotating group NH2 by     146.3483193351339     
 GROUPROTATION> Rotating group CH2CH32 by     23.39764361976600     
 GROUPROTATION> Rotating group 2CH2CH3 by    -177.4152632868739     
 GROUPROTATION> Rotating group O2CH2CH3 by     40.57616545200621     
Qu       2831 E=      -82.9626369502 steps=  243 RMS= 0.53493E-04 Markov E=    -86.35637476     t=      391.5
 GROUPROTATION> Rotating group NH2 by     134.4102001916610     
 GROUPROTATION> Rotating group CH2CH31 by    -48.47842282248855     
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.29534941329593     
Qu       2832 E=      -85.9620814879 steps=  280 RMS= 0.60725E-04 Markov E=    -86.35637476     t=      391.6
 GROUPROTATION> Rotating group COO by    -113.9683343027658     
 GROUPROTATION> Rotating group NH2 by    -80.02937865220989     
 GROUPROTATION> Rotating group AMIDE by    -21.08114810692406     
 GROUPROTATION> Rotating group CH2CH32 by     51.99985531449968     
Qu       2833 E=      -86.4063533117 steps=  241 RMS= 0.37877E-04 Markov E=    -85.96208149     t=      391.8
 GROUPROTATION> Rotating group COO by     29.77939847360559     
 GROUPROTATION> Rotating group NH2 by    -138.0401784519135     
 GROUPROTATION> Rotating group AMIDE by    -79.28416797000268     
 GROUPROTATION> Rotating group O2CH2CH3 by    -44.83777928657568     
Qu       2834 E=      -83.5389919184 steps=  317 RMS= 0.93828E-04 Markov E=    -86.40635331     t=      391.9
 GROUPROTATION> Rotating group NH2 by    -36.60046383917158     
 GROUPROTATION> Rotating group O2CH2CH3 by    -137.3807864105579     
Qu       2835 E=      -84.6206410620 steps=  284 RMS= 0.67315E-04 Markov E=    -86.40635331     t=      392.1
 GROUPROTATION> Rotating group NH2 by     114.2836500758009     
 GROUPROTATION> Rotating group AMIDE by    -15.99098088851973     
Qu       2836 E=      -85.9614608365 steps=  245 RMS= 0.47064E-04 Markov E=    -86.40635331     t=      392.2
 GROUPROTATION> Rotating group COO by     106.0175343520798     
 GROUPROTATION> Rotating group AMIDE by     13.58963897869217     
Qu       2837 E=      -85.9620814889 steps=  233 RMS= 0.23566E-04 Markov E=    -85.96146084     t=      392.4
 GROUPROTATION> Rotating group COO by     166.6956694218254     
 GROUPROTATION> Rotating group NH2 by     26.42547983386697     
 GROUPROTATION> Rotating group CH2CH31 by     153.3272915414294     
Qu       2838 E=      -86.1374099494 steps=  224 RMS= 0.96689E-04 Markov E=    -85.96208149     t=      392.5
 GROUPROTATION> Rotating group COO by     119.5294029537954     
 GROUPROTATION> Rotating group NH2 by     121.5774194812992     
 GROUPROTATION> Rotating group O2CH2CH3 by    -179.4052759971842     
Qu       2839 E=      -82.8454752960 steps=  235 RMS= 0.78812E-04 Markov E=    -86.13740995     t=      392.6
 GROUPROTATION> Rotating group COO by    -22.41639776986444     
 GROUPROTATION> Rotating group NH2 by    -164.6273897475340     
 GROUPROTATION> Rotating group AMIDE by    -34.04838901103174     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.7782940984581     
Qu       2840 E=      -86.2565820872 steps=  262 RMS= 0.41278E-04 Markov E=    -86.13740995     t=      392.8
 GROUPROTATION> Rotating group COO by    -153.5924654975854     
 GROUPROTATION> Rotating group NH2 by    -161.1047115428456     
 GROUPROTATION> Rotating group CH2CH31 by    -126.1998389867212     
 GROUPROTATION> Rotating group CH2CH32 by    -162.7367119105928     
Qu       2841 E=      -84.8003745606 steps=  245 RMS= 0.62528E-04 Markov E=    -86.25658209     t=      392.9
 GROUPROTATION> Rotating group COO by    -168.6613209144332     
 GROUPROTATION> Rotating group NH2 by    -160.4083858231795     
 GROUPROTATION> Rotating group AMIDE by    -152.4165475836412     
 GROUPROTATION> Rotating group 2CH2CH3 by    -31.33044171716146     
Qu       2842 E=      -83.3137473659 steps=  241 RMS= 0.55114E-04 Markov E=    -84.80037456     t=      393.1
 GROUPROTATION> Rotating group COO by     139.0014356671810     
 GROUPROTATION> Rotating group CH2CH31 by     158.2348594757938     
Qu       2843 E=      -85.9326905669 steps=  230 RMS= 0.60448E-04 Markov E=    -84.80037456     t=      393.2
 GROUPROTATION> Rotating group COO by     115.0190017953971     
 GROUPROTATION> Rotating group NH2 by    -76.73591519745509     
 GROUPROTATION> Rotating group CH2CH31 by    -174.7820817818902     
 GROUPROTATION> Rotating group CH2CH32 by     154.7784947760198     
Qu       2844 E=      -84.5907883465 steps=  243 RMS= 0.46442E-04 Markov E=    -85.93269057     t=      393.3
 GROUPROTATION> Rotating group COO by     49.16014488787321     
 GROUPROTATION> Rotating group NH2 by     145.1879654124363     
 GROUPROTATION> Rotating group CH2CH32 by    -37.41384854348757     
 GROUPROTATION> Rotating group O2CH2CH3 by     6.755339982178179     
Qu       2845 E=      -86.9959116383 steps=  219 RMS= 0.97708E-04 Markov E=    -85.93269057     t=      393.4
 GROUPROTATION> Rotating group COO by     65.74616325300745     
 GROUPROTATION> Rotating group NH2 by    -69.85341152948072     
 GROUPROTATION> Rotating group AMIDE by    -44.69031402190317     
 GROUPROTATION> Rotating group CH2CH32 by     133.4652025349192     
Qu       2846 E=      -86.2565819971 steps=  240 RMS= 0.87197E-04 Markov E=    -86.99591164     t=      393.6
 GROUPROTATION> Rotating group COO by    -27.94526124881640     
 GROUPROTATION> Rotating group AMIDE by     128.3397438057401     
Qu       2847 E=      -84.4231100304 steps=  251 RMS= 0.81486E-04 Markov E=    -86.25658200     t=      393.7
 GROUPROTATION> Rotating group 2CH2CH3 by    -8.054286416433555     
Qu       2848 E=      -86.2565819550 steps=  197 RMS= 0.69537E-04 Markov E=    -86.25658200     t=      393.8
 GROUPROTATION> Rotating group COO by    -22.39243607739652     
 GROUPROTATION> Rotating group NH2 by    -25.69967817059865     
 GROUPROTATION> Rotating group CH2CH32 by     135.8692780111496     
Qu       2849 E=      -86.6845368078 steps=  219 RMS= 0.82001E-04 Markov E=    -86.25658195     t=      393.9
 GROUPROTATION> Rotating group COO by     61.01650274429655     
 GROUPROTATION> Rotating group NH2 by     17.38136414369124     
 GROUPROTATION> Rotating group AMIDE by    -17.08096181888786     
 GROUPROTATION> Rotating group 2CH2CH3 by     42.14686768229330     
 GROUPROTATION> Rotating group O2CH2CH3 by    -71.89428232565247     
Qu       2850 E=      -86.6845368658 steps=  255 RMS= 0.66272E-04 Markov E=    -86.68453681     t=      394.1
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    -95.36723635076008     
 GROUPROTATION> Rotating group AMIDE by    -120.3339270449110     
 GROUPROTATION> Rotating group 2CH2CH3 by    -175.5189228921497     
Qu       2851 E=      -80.8741025851 steps=  325 RMS= 0.56748E-04 Markov E=    -86.68453687     t=      394.3
 GROUPROTATION> Rotating group AMIDE by     13.74912326410539     
Qu       2852 E=      -86.6845368016 steps=  207 RMS= 0.70503E-04 Markov E=    -86.68453687     t=      394.4
 GROUPROTATION> Rotating group NH2 by     11.83095153530595     
 GROUPROTATION> Rotating group O2CH2CH3 by    -28.90087248627631     
Qu       2853 E=      -86.6845368423 steps=  220 RMS= 0.65127E-04 Markov E=    -86.68453680     t=      394.5
 GROUPROTATION> Rotating group COO by    -73.45630498297994     
 GROUPROTATION> Rotating group NH2 by    -175.4484595490734     
 GROUPROTATION> Rotating group 2CH2CH3 by     142.6210818220501     
Qu       2854 E=      -82.8088632840 steps=  271 RMS= 0.61291E-04 Markov E=    -86.68453684     t=      394.7
 GROUPROTATION> Rotating group AMIDE by    -163.0854194657890     
 GROUPROTATION> Rotating group 2CH2CH3 by    -65.62281034506753     
Qu       2855 E=      -84.5409198039 steps=  272 RMS= 0.61337E-04 Markov E=    -86.68453684     t=      394.8
 GROUPROTATION> Rotating group NH2 by    -158.2799267840939     
 GROUPROTATION> Rotating group AMIDE by     103.2672039182488     
 GROUPROTATION> Rotating group CH2CH31 by    -165.4920502025120     
 GROUPROTATION> Rotating group 2CH2CH3 by    -56.44282696592436     
 GROUPROTATION> Rotating group O2CH2CH3 by    -38.19886758619369     
Qu       2856 E=      -83.1553780033 steps=  322 RMS= 0.80467E-04 Markov E=    -86.68453684     t=      395.0
 GROUPROTATION> Rotating group COO by    -62.66340430029197     
 GROUPROTATION> Rotating group CH2CH32 by    -67.83629011354779     
Qu       2857 E=      -86.2565820005 steps=  235 RMS= 0.94728E-04 Markov E=    -86.68453684     t=      395.1
 GROUPROTATION> Rotating group COO by     83.29434673174667     
 GROUPROTATION> Rotating group AMIDE by     119.7014182025184     
 GROUPROTATION> Rotating group 2CH2CH3 by    -171.4392922162033     
Qu       2858 E=      -81.9298480990 steps=  309 RMS= 0.84417E-04 Markov E=    -86.25658200     t=      395.3
 GROUPROTATION> Rotating group COO by    -105.5782786100375     
 GROUPROTATION> Rotating group NH2 by    -122.8711974579297     
 GROUPROTATION> Rotating group CH2CH31 by    -83.28224214220401     
 GROUPROTATION> Rotating group CH2CH32 by     36.23464944241165     
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.61318922216682     
Qu       2859 E=      -84.5935786538 steps=  264 RMS= 0.59998E-04 Markov E=    -86.25658200     t=      395.5
 GROUPROTATION> Rotating group COO by    -106.9953382071388     
 GROUPROTATION> Rotating group NH2 by    -50.01343707019340     
 GROUPROTATION> Rotating group O2CH2CH3 by     40.02504688703004     
Qu       2860 E=      -84.5952803577 steps=  259 RMS= 0.46987E-04 Markov E=    -84.59357865     t=      395.6
 GROUPROTATION> Rotating group COO by     85.02360719813083     
 GROUPROTATION> Rotating group NH2 by    -167.8795310634752     
 GROUPROTATION> Rotating group CH2CH31 by    -178.9765190720848     
Qu       2861 E=      -84.5925403702 steps=  233 RMS= 0.69242E-04 Markov E=    -84.59528036     t=      395.7
 GROUPROTATION> Rotating group COO by    -26.84489459607306     
 GROUPROTATION> Rotating group NH2 by    -141.6594697351895     
 GROUPROTATION> Rotating group CH2CH32 by    -29.09941914308678     
 GROUPROTATION> Rotating group 2CH2CH3 by     173.4713923083992     
Qu       2862 E=      -82.0062264844 steps=  285 RMS= 0.78143E-04 Markov E=    -84.59254037     t=      395.9
 GROUPROTATION> Rotating group NH2 by    -169.4209902234396     
 GROUPROTATION> Rotating group AMIDE by    -153.7307852556773     
 GROUPROTATION> Rotating group CH2CH31 by    -123.4211981077318     
 GROUPROTATION> Rotating group 2CH2CH3 by    -8.102990037906217     
Qu       2863 E=      -84.3914218971 steps=  202 RMS= 0.51693E-04 Markov E=    -84.59254037     t=      396.0
 GROUPROTATION> Rotating group COO by     65.96859892099927     
Qu       2864 E=      -84.3914218480 steps=  204 RMS= 0.89867E-04 Markov E=    -84.39142190     t=      396.1
 GROUPROTATION> Rotating group COO by    -89.07681483033522     
 GROUPROTATION> Rotating group AMIDE by     144.0869484474909     
Qu       2865 E=      -86.2544896595 steps=  238 RMS= 0.41806E-04 Markov E=    -84.39142185     t=      396.3
 GROUPROTATION> Rotating group COO by     125.5783028924476     
Qu       2866 E=      -86.2565819755 steps=  196 RMS= 0.78798E-04 Markov E=    -86.25448966     t=      396.4
 GROUPROTATION> Rotating group COO by    -15.63183897959520     
 GROUPROTATION> Rotating group NH2 by     38.98768922523866     
 GROUPROTATION> Rotating group CH2CH31 by     56.61802408864309     
 GROUPROTATION> Rotating group CH2CH32 by     130.1971059661646     
Qu       2867 E=      -86.6845365494 steps=  228 RMS= 0.83227E-04 Markov E=    -86.25658198     t=      396.5
 GROUPROTATION> Rotating group COO by     159.4544698373640     
Qu       2868 E=      -86.6812745947 steps=  210 RMS= 0.56853E-04 Markov E=    -86.68453655     t=      396.6
 GROUPROTATION> Rotating group NH2 by    -117.4831535558720     
 GROUPROTATION> Rotating group CH2CH32 by    -90.15444473399512     
Qu       2869 E=      -85.1853070068 steps=  212 RMS= 0.62186E-04 Markov E=    -86.68127459     t=      396.7
 GROUPROTATION> Rotating group NH2 by     24.08435928782563     
 GROUPROTATION> Rotating group AMIDE by    -30.85197106483961     
 GROUPROTATION> Rotating group CH2CH31 by    -158.2658592451489     
Qu       2870 E=      -84.5935786531 steps=  235 RMS= 0.75983E-04 Markov E=    -85.18530701     t=      396.9
 GROUPROTATION> Rotating group CH2CH32 by    -8.193756590330263     
 GROUPROTATION> Rotating group O2CH2CH3 by     35.06565253413671     
Qu       2871 E=      -85.1853070745 steps=  230 RMS= 0.74441E-04 Markov E=    -85.18530701     t=      397.0
 GROUPROTATION> Rotating group NH2 by     143.0313081046444     
 GROUPROTATION> Rotating group CH2CH31 by     40.86370527579536     
Qu       2872 E=      -86.2544894352 steps=  217 RMS= 0.99635E-04 Markov E=    -85.18530707     t=      397.1
 GROUPROTATION> Rotating group NH2 by     61.84465779555981     
 GROUPROTATION> Rotating group AMIDE by    -37.80805534183497     
 GROUPROTATION> Rotating group CH2CH32 by    -167.7079163458043     
Qu       2873 E=      -86.9942337549 steps=  223 RMS= 0.95270E-04 Markov E=    -86.25448944     t=      397.2
 GROUPROTATION> Rotating group NH2 by    -153.2919164413046     
 GROUPROTATION> Rotating group AMIDE by     22.56972121024646     
 GROUPROTATION> Rotating group CH2CH32 by     25.46758215843056     
 GROUPROTATION> Rotating group 2CH2CH3 by    -78.40702729811228     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.0829539904239     
Qu       2874 E=      -83.6299682578 steps=  335 RMS= 0.91397E-04 Markov E=    -86.99423375     t=      397.4
 GROUPROTATION> Rotating group COO by     61.14813682513641     
 GROUPROTATION> Rotating group NH2 by    -153.5467045133441     
 GROUPROTATION> Rotating group CH2CH31 by     72.12226485871126     
Qu       2875 E=      -82.1271194689 steps=  244 RMS= 0.79224E-04 Markov E=    -86.99423375     t=      397.6
 GROUPROTATION> Rotating group NH2 by     128.6173517367421     
 GROUPROTATION> Rotating group AMIDE by     135.1997506225087     
 GROUPROTATION> Rotating group CH2CH31 by     132.6400808678468     
Qu       2876 E=      -80.8090571097 steps=  252 RMS= 0.35274E-04 Markov E=    -86.99423375     t=      397.7
 GROUPROTATION> Rotating group NH2 by     41.96525442871496     
 GROUPROTATION> Rotating group CH2CH32 by    -156.0318967201337     
Qu       2877 E=      -86.6812743899 steps=  210 RMS= 0.81045E-04 Markov E=    -86.99423375     t=      397.8
 GROUPROTATION> Rotating group COO by     25.05739055124835     
 GROUPROTATION> Rotating group NH2 by     82.46827729482456     
 GROUPROTATION> Rotating group AMIDE by     37.89025244677175     
Qu       2878 E=      -85.9562841710 steps=  223 RMS= 0.10265E-04 Markov E=    -86.68127439     t=      398.0
 GROUPROTATION> Rotating group CH2CH31 by    -138.2668052173362     
Qu       2879 E=      -83.7812860028 steps=  226 RMS= 0.90325E-04 Markov E=    -85.95628417     t=      398.1
 GROUPROTATION> Rotating group COO by     32.32695981032556     
 GROUPROTATION> Rotating group NH2 by     130.3861691444855     
 GROUPROTATION> Rotating group CH2CH31 by    -137.5718244539185     
 GROUPROTATION> Rotating group O2CH2CH3 by    -50.40870615888379     
Qu       2880 E=      -83.3138765776 steps=  278 RMS= 0.82815E-04 Markov E=    -85.95628417     t=      398.2
 GROUPROTATION> Rotating group NH2 by     46.97286379649894     
 GROUPROTATION> Rotating group CH2CH31 by     164.4364256373406     
 GROUPROTATION> Rotating group CH2CH32 by     167.3582524781585     
Qu       2881 E=      -82.4766766234 steps=  219 RMS= 0.44249E-04 Markov E=    -85.95628417     t=      398.4
 GROUPROTATION> Rotating group COO by     102.9967104123642     
 GROUPROTATION> Rotating group CH2CH32 by    -124.7551041569787     
 GROUPROTATION> Rotating group 2CH2CH3 by    -120.3616221941969     
Qu       2882 E=      -86.1374100009 steps=  241 RMS= 0.95940E-04 Markov E=    -85.95628417     t=      398.5
 GROUPROTATION> Rotating group 2CH2CH3 by     79.95241202436043     
Qu       2883 E=      -85.3505625423 steps=  260 RMS= 0.67837E-04 Markov E=    -86.13741000     t=      398.6
 GROUPROTATION> Rotating group COO by     150.7612985846872     
 GROUPROTATION> Rotating group NH2 by     114.4534096661943     
Qu       2884 E=      -85.7506548425 steps=  207 RMS= 0.72193E-04 Markov E=    -86.13741000     t=      398.8
 GROUPROTATION> Rotating group NH2 by     44.71726603454761     
 GROUPROTATION> Rotating group CH2CH32 by    -133.6316431562366     
 GROUPROTATION> Rotating group 2CH2CH3 by     92.42170742668834     
Qu       2885 E=      -85.9318265385 steps=  258 RMS= 0.44222E-04 Markov E=    -85.75065484     t=      398.9
 GROUPROTATION> Rotating group NH2 by    -62.08612427195403     
 GROUPROTATION> Rotating group AMIDE by     18.25466105871397     
 GROUPROTATION> Rotating group 2CH2CH3 by     114.2504560213467     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.6359381810749     
Qu       2886 E=      -77.1625133150 steps=  213 RMS= 0.91253E-04 Markov E=    -85.93182654     t=      399.0
 GROUPROTATION> Rotating group COO by    -164.9831283210185     
 GROUPROTATION> Rotating group NH2 by    -152.2705414521406     
 GROUPROTATION> Rotating group AMIDE by     94.97301395311531     
 GROUPROTATION> Rotating group CH2CH32 by    -35.08813472685365     
 GROUPROTATION> Rotating group 2CH2CH3 by    -111.2949176776656     
Qu       2887 E=      -85.5155707746 steps=  272 RMS= 0.91102E-04 Markov E=    -85.93182654     t=      399.2
 GROUPROTATION> Rotating group COO by     80.72486314480243     
 GROUPROTATION> Rotating group NH2 by    -79.46041663479849     
 GROUPROTATION> Rotating group CH2CH32 by     5.714389184293136     
 GROUPROTATION> Rotating group O2CH2CH3 by     128.0959793059652     
Qu       2888 E=      -86.9881426335 steps=  329 RMS= 0.92372E-04 Markov E=    -85.51557077     t=      399.4
 GROUPROTATION> Rotating group COO by    -59.25524374931124     
 GROUPROTATION> Rotating group NH2 by    -139.2766663546628     
 GROUPROTATION> Rotating group AMIDE by     175.1531358914419     
 GROUPROTATION> Rotating group O2CH2CH3 by    -156.4737198248607     
Qu       2889 E=      -80.0792988055 steps=  225 RMS= 0.50808E-04 Markov E=    -86.98814263     t=      399.5
 GROUPROTATION> Rotating group NH2 by    -83.05152864708455     
 GROUPROTATION> Rotating group CH2CH31 by     46.89964538066144     
Qu       2890 E=      -85.9354173607 steps=  223 RMS= 0.87924E-04 Markov E=    -86.98814263     t=      399.6
 GROUPROTATION> Rotating group COO by     143.5335817237536     
 GROUPROTATION> Rotating group NH2 by    -110.9200853326081     
 GROUPROTATION> Rotating group AMIDE by    -161.6910068941515     
 GROUPROTATION> Rotating group CH2CH31 by    -115.9138865267578     
 GROUPROTATION> Rotating group CH2CH32 by     163.9648832047460     
Qu       2891 E=      -81.8568316040 steps=  229 RMS= 0.52830E-04 Markov E=    -85.93541736     t=      399.7
 GROUPROTATION> Rotating group NH2 by     91.21812556420878     
 GROUPROTATION> Rotating group AMIDE by    -47.35813437505438     
 GROUPROTATION> Rotating group CH2CH32 by     108.4506805889677     
 GROUPROTATION> Rotating group O2CH2CH3 by     57.14046688518575     
Qu       2892 E=      -86.2490605391 steps=  285 RMS= 0.97187E-04 Markov E=    -85.93541736     t=      399.9
 GROUPROTATION> Rotating group NH2 by    -3.155593387302300     
 GROUPROTATION> Rotating group AMIDE by     32.35458585612286     
 GROUPROTATION> Rotating group CH2CH31 by    -145.7691459442275     
Qu       2893 E=      -85.6119458613 steps=  222 RMS= 0.99454E-04 Markov E=    -86.24906054     t=      400.0
 GROUPROTATION> Rotating group CH2CH31 by     178.3547367695260     
 GROUPROTATION> Rotating group CH2CH32 by    -157.1351544998140     
Qu       2894 E=      -83.0530617125 steps=  236 RMS= 0.74818E-04 Markov E=    -85.61194586     t=      400.2
 GROUPROTATION> Rotating group NH2 by    -92.86744298154592     
 GROUPROTATION> Rotating group AMIDE by     64.47617570881363     
 GROUPROTATION> Rotating group CH2CH31 by     73.48907875998636     
Qu       2895 E=      -85.1908965464 steps=  271 RMS= 0.44666E-04 Markov E=    -85.61194586     t=      400.3
 GROUPROTATION> Rotating group NH2 by     127.1533085515985     
 GROUPROTATION> Rotating group CH2CH31 by     163.6882947596486     
 GROUPROTATION> Rotating group O2CH2CH3 by    -85.45561223356381     
Qu       2896 E=      -87.0563722895 steps=  274 RMS= 0.79690E-04 Markov E=    -85.19089655     t=      400.5
 GROUPROTATION> Rotating group COO by    -5.740169246250568     
 GROUPROTATION> Rotating group AMIDE by     129.1935019565241     
Qu       2897 E=      -85.1273765769 steps=  254 RMS= 0.31732E-04 Markov E=    -87.05637229     t=      400.6
 GROUPROTATION> Rotating group COO by    -9.605746336683909     
 GROUPROTATION> Rotating group NH2 by    -170.9481415433961     
 GROUPROTATION> Rotating group 2CH2CH3 by    -5.997648237252335     
 GROUPROTATION> Rotating group O2CH2CH3 by     81.20492159145795     
Qu       2898 E=      -82.1964320639 steps=  262 RMS= 0.64783E-04 Markov E=    -85.12737658     t=      400.8
 GROUPROTATION> Rotating group COO by     106.5351840864582     
 GROUPROTATION> Rotating group NH2 by     77.34580645928622     
 GROUPROTATION> Rotating group AMIDE by    -125.4461616115209     
 GROUPROTATION> Rotating group CH2CH31 by    -155.5159116049345     
Qu       2899 E=      -86.1413364193 steps=  263 RMS= 0.79547E-04 Markov E=    -85.12737658     t=      400.9
Qu       2900 E=      -86.1413364193 steps=    0 RMS= 0.79547E-04 Markov E=    -86.14133642     t=      400.9
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 COO by     107.8632943242469     
 GROUPROTATION> Rotating group NH2 by    -91.98320607974379     
Qu       2901 E=      -86.5444832362 steps=  204 RMS= 0.96246E-04 Markov E=    -86.14133642     t=      401.0
 GROUPROTATION> Rotating group NH2 by     60.97993445746949     
 GROUPROTATION> Rotating group CH2CH31 by    -118.1969259308962     
 GROUPROTATION> Rotating group CH2CH32 by    -136.2545338953307     
 GROUPROTATION> Rotating group 2CH2CH3 by    -101.9052465351938     
Qu       2902 E=      -85.4238782362 steps=  307 RMS= 0.98838E-04 Markov E=    -86.54448324     t=      401.2
 GROUPROTATION> Rotating group AMIDE by     115.2597716421817     
 GROUPROTATION> Rotating group CH2CH31 by     102.7720069299428     
 GROUPROTATION> Rotating group 2CH2CH3 by     92.59638203276477     
 GROUPROTATION> Rotating group O2CH2CH3 by    -27.60579290057273     
Qu       2903 E=      -84.6138378598 steps=  327 RMS= 0.92275E-04 Markov E=    -85.42387824     t=      401.4
 GROUPROTATION> Rotating group COO by     23.39687739300988     
 GROUPROTATION> Rotating group NH2 by     78.44522363615775     
 GROUPROTATION> Rotating group 2CH2CH3 by    -24.63500368678080     
Qu       2904 E=      -83.8299566752 steps=  224 RMS= 0.31161E-04 Markov E=    -84.61383786     t=      401.5
 GROUPROTATION> Rotating group NH2 by     92.96129813080569     
 GROUPROTATION> Rotating group AMIDE by    -47.44515045695589     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.89165445155326     
Qu       2905 E=      -83.8299566752 steps=  264 RMS= 0.42044E-04 Markov E=    -84.61383786     t=      401.7
 GROUPROTATION> Rotating group NH2 by    -128.9108264221128     
Qu       2906 E=      -84.7899858541 steps=  186 RMS= 0.71353E-04 Markov E=    -84.61383786     t=      401.8
 GROUPROTATION> Rotating group COO by    -101.5894188274565     
 GROUPROTATION> Rotating group NH2 by     73.65425489092384     
 GROUPROTATION> Rotating group AMIDE by     93.16174206719990     
 GROUPROTATION> Rotating group CH2CH32 by     45.68441804669103     
 GROUPROTATION> Rotating group O2CH2CH3 by    -43.89832111816403     
Qu       2907 E=      -86.2923218884 steps=  300 RMS= 0.98990E-04 Markov E=    -84.78998585     t=      402.0
 GROUPROTATION> Rotating group COO by     137.7034669957023     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.80746266541654     
 GROUPROTATION> Rotating group O2CH2CH3 by    -30.00606986713297     
Qu       2908 E=      -86.2937462051 steps=  254 RMS= 0.56154E-04 Markov E=    -86.29232189     t=      402.1
 GROUPROTATION> Rotating group COO by     115.2051242249640     
 GROUPROTATION> Rotating group AMIDE by     26.47784935736843     
 GROUPROTATION> Rotating group CH2CH31 by     157.4408281041353     
 GROUPROTATION> Rotating group 2CH2CH3 by     67.69574732279372     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.80530136267733     
Qu       2909 E=      -82.4766766230 steps=  248 RMS= 0.67375E-04 Markov E=    -86.29374621     t=      402.2
 GROUPROTATION> Rotating group NH2 by     19.19097969598008     
 GROUPROTATION> Rotating group AMIDE by    -49.09266979097887     
 GROUPROTATION> Rotating group CH2CH32 by     15.73499811391340     
Qu       2910 E=      -86.2937462060 steps=  233 RMS= 0.22959E-04 Markov E=    -86.29374621     t=      402.4
 GROUPROTATION> Rotating group COO by    -78.83851511154248     
 GROUPROTATION> Rotating group CH2CH31 by     28.09334904495001     
 GROUPROTATION> Rotating group CH2CH32 by     126.5919851292658     
 GROUPROTATION> Rotating group O2CH2CH3 by     59.92911292893960     
Qu       2911 E=      -85.3505625440 steps=  291 RMS= 0.69097E-04 Markov E=    -86.29374621     t=      402.5
 GROUPROTATION> Rotating group NH2 by     150.4762736174848     
 GROUPROTATION> Rotating group AMIDE by    -37.65115297082678     
 GROUPROTATION> Rotating group CH2CH32 by    -151.0666856810331     
Qu       2912 E=      -85.6221035903 steps=  227 RMS= 0.55642E-04 Markov E=    -86.29374621     t=      402.7
 GROUPROTATION> Rotating group COO by    -51.08979505101559     
 GROUPROTATION> Rotating group NH2 by    -49.69524266669882     
 GROUPROTATION> Rotating group CH2CH31 by    -80.66002114133617     
 GROUPROTATION> Rotating group 2CH2CH3 by     15.28806348972971     
 GROUPROTATION> Rotating group O2CH2CH3 by     82.46078336747453     
Qu       2913 E=      -85.2971307900 steps=  260 RMS= 0.61287E-04 Markov E=    -86.29374621     t=      402.8
 GROUPROTATION> Rotating group NH2 by     146.1962059898019     
Qu       2914 E=      -85.9326903408 steps=  193 RMS= 0.68678E-04 Markov E=    -86.29374621     t=      402.9
 GROUPROTATION> Rotating group COO by     104.4644000321265     
 GROUPROTATION> Rotating group CH2CH31 by    -108.4138967338328     
Qu       2915 E=      -85.2819116032 steps=  222 RMS= 0.92079E-04 Markov E=    -86.29374621     t=      403.0
 GROUPROTATION> Rotating group NH2 by     6.798956947852690     
 GROUPROTATION> Rotating group AMIDE by     65.82179572909561     
Qu       2916 E=      -85.2819115402 steps=  246 RMS= 0.61881E-04 Markov E=    -85.28191160     t=      403.2
 GROUPROTATION> Rotating group COO by    -103.7671522798418     
 GROUPROTATION> Rotating group AMIDE by     118.8749742907207     
Qu       2917 E=      -83.3137472797 steps=  244 RMS= 0.66271E-04 Markov E=    -85.28191154     t=      403.3
 GROUPROTATION> Rotating group COO by     84.78822687643962     
 GROUPROTATION> Rotating group NH2 by    -176.7734347605370     
 GROUPROTATION> Rotating group AMIDE by    -64.20825241241275     
 GROUPROTATION> Rotating group CH2CH32 by    -157.7005606346722     
Qu       2918 E=      -84.1918835507 steps=  274 RMS= 0.11667E-04 Markov E=    -85.28191154     t=      403.5
 GROUPROTATION> Rotating group COO by    -12.00466010741543     
 GROUPROTATION> Rotating group NH2 by    -10.97883323767899     
 GROUPROTATION> Rotating group AMIDE by    -37.35675138193439     
Qu       2919 E=      -85.2819116119 steps=  226 RMS= 0.17617E-04 Markov E=    -85.28191154     t=      403.6
 GROUPROTATION> Rotating group COO by    -33.33817934442893     
 GROUPROTATION> Rotating group 2CH2CH3 by    -8.823572544988147     
Qu       2920 E=      -85.2819115939 steps=  215 RMS= 0.64728E-04 Markov E=    -85.28191161     t=      403.7
 GROUPROTATION> Rotating group COO by    -47.31814276643532     
 GROUPROTATION> Rotating group AMIDE by    -87.83723735631841     
 GROUPROTATION> Rotating group CH2CH32 by    -61.67221933959100     
 GROUPROTATION> Rotating group 2CH2CH3 by     163.5371808258628     
Qu       2921 E=      -81.6123118851 steps=  291 RMS= 0.56914E-04 Markov E=    -85.28191159     t=      403.9
 GROUPROTATION> Rotating group AMIDE by     88.60074171271746     
 GROUPROTATION> Rotating group CH2CH32 by    -85.59910053461941     
 GROUPROTATION> Rotating group 2CH2CH3 by     117.8386416221139     
Qu       2922 E=      -80.9746944184 steps=  284 RMS= 0.80427E-04 Markov E=    -85.28191159     t=      404.0
 GROUPROTATION> Rotating group COO by    -10.78283339928360     
 GROUPROTATION> Rotating group NH2 by    -35.92105366842666     
 GROUPROTATION> Rotating group AMIDE by    -109.0229377577231     
Qu       2923 E=      -83.3121948724 steps=  254 RMS= 0.23758E-04 Markov E=    -85.28191159     t=      404.2
 GROUPROTATION> Rotating group CH2CH32 by    -5.752607149859281     
Qu       2924 E=      -85.2819115960 steps=  208 RMS= 0.67180E-04 Markov E=    -85.28191159     t=      404.3
 GROUPROTATION> Rotating group NH2 by    -81.87778739153433     
 GROUPROTATION> Rotating group 2CH2CH3 by     115.6736048499144     
Qu       2925 E=      -81.9811904499 steps=  217 RMS= 0.95005E-04 Markov E=    -85.28191160     t=      404.4
 GROUPROTATION> Rotating group COO by    -131.0730398744105     
 GROUPROTATION> Rotating group CH2CH31 by     163.8465671509251     
 GROUPROTATION> Rotating group 2CH2CH3 by     170.6576211443202     
 GROUPROTATION> Rotating group O2CH2CH3 by    -62.49705433549654     
Qu       2926 E=      -81.1202468164 steps=  271 RMS= 0.97816E-04 Markov E=    -85.28191160     t=      404.6
 GROUPROTATION> Rotating group NH2 by    -33.84081187411532     
 GROUPROTATION> Rotating group CH2CH32 by     74.35228024423914     
Qu       2927 E=      -85.0124519488 steps=  227 RMS= 0.59434E-04 Markov E=    -85.28191160     t=      404.7
 GROUPROTATION> Rotating group COO by    -42.69818580073339     
 GROUPROTATION> Rotating group AMIDE by    -88.80459618266539     
 GROUPROTATION> Rotating group CH2CH32 by    -156.4420279547523     
Qu       2928 E=      -83.3121948712 steps=  279 RMS= 0.68663E-04 Markov E=    -85.01245195     t=      404.9
 GROUPROTATION> Rotating group COO by     99.46307604270162     
 GROUPROTATION> Rotating group NH2 by     76.21082527501758     
 GROUPROTATION> Rotating group AMIDE by    -96.41237738970391     
 GROUPROTATION> Rotating group CH2CH31 by     143.9323979904962     
Qu       2929 E=      -84.2514110266 steps=  260 RMS= 0.88121E-04 Markov E=    -85.01245195     t=      405.0
 GROUPROTATION> Rotating group COO by     136.9553112981997     
 GROUPROTATION> Rotating group AMIDE by     152.5516814080250     
 GROUPROTATION> Rotating group CH2CH31 by    -1.917554394007670     
 GROUPROTATION> Rotating group CH2CH32 by    -138.9122159367404     
Qu       2930 E=      -83.3137473662 steps=  234 RMS= 0.58311E-04 Markov E=    -85.01245195     t=      405.1
 GROUPROTATION> Rotating group COO by     52.57012761139564     
 GROUPROTATION> Rotating group 2CH2CH3 by    -42.11579903653394     
Qu       2931 E=      -85.0124519491 steps=  243 RMS= 0.29962E-04 Markov E=    -85.01245195     t=      405.3
 GROUPROTATION> Rotating group COO by    -19.86587941981341     
 GROUPROTATION> Rotating group NH2 by    -177.7007621855871     
 GROUPROTATION> Rotating group O2CH2CH3 by    -149.6033516110726     
Qu       2932 E=      -85.5408726869 steps=  320 RMS= 0.45028E-04 Markov E=    -85.01245195     t=      405.5
 GROUPROTATION> Rotating group COO by     81.37998917913067     
 GROUPROTATION> Rotating group NH2 by    -116.4347323811144     
 GROUPROTATION> Rotating group AMIDE by    -125.2419132740455     
Qu       2933 E=      -84.3174327665 steps=  263 RMS= 0.12307E-04 Markov E=    -85.54087269     t=      405.6
 GROUPROTATION> Rotating group COO by     98.73664690257210     
 GROUPROTATION> Rotating group CH2CH32 by    -173.8641782094620     
 GROUPROTATION> Rotating group O2CH2CH3 by     114.0650791691686     
Qu       2934 E=      -83.3137473654 steps=  268 RMS= 0.59919E-04 Markov E=    -84.31743277     t=      405.8
 GROUPROTATION> Rotating group COO by     130.7982957380463     
 GROUPROTATION> Rotating group O2CH2CH3 by     43.51909751394313     
Qu       2935 E=      -83.0856229565 steps=  220 RMS= 0.94169E-04 Markov E=    -83.31374737     t=      405.9
 GROUPROTATION> Rotating group COO by    -34.57634779414963     
 GROUPROTATION> Rotating group NH2 by    -53.38414293819001     
 GROUPROTATION> Rotating group CH2CH32 by    -140.4646000024765     
Qu       2936 E=      -81.8708103103 steps=  245 RMS= 0.72754E-04 Markov E=    -83.08562296     t=      406.0
 GROUPROTATION> Rotating group COO by    -177.5025304124048     
 GROUPROTATION> Rotating group CH2CH32 by     71.75748995208234     
Qu       2937 E=      -81.7166190162 steps=  227 RMS= 0.12420E-04 Markov E=    -81.87081031     t=      406.1
 GROUPROTATION> Rotating group COO by     28.20481962254787     
 GROUPROTATION> Rotating group AMIDE by    -138.4117236788724     
 GROUPROTATION> Rotating group CH2CH32 by    -150.9392356374190     
 GROUPROTATION> Rotating group 2CH2CH3 by    -32.74242627092411     
Qu       2938 E=      -85.0146723643 steps=  257 RMS= 0.60074E-04 Markov E=    -81.71661902     t=      406.3
 GROUPROTATION> Rotating group COO by    -63.30387124063496     
 GROUPROTATION> Rotating group CH2CH32 by    -26.31370551233057     
Qu       2939 E=      -85.0146723643 steps=  222 RMS= 0.59964E-04 Markov E=    -85.01467236     t=      406.4
 GROUPROTATION> Rotating group COO by     17.43244905042486     
 GROUPROTATION> Rotating group NH2 by    -68.12059419361039     
 GROUPROTATION> Rotating group 2CH2CH3 by    -158.0562632351159     
Qu       2940 E=      -83.7284179793 steps=  336 RMS= 0.99247E-04 Markov E=    -85.01467236     t=      406.6
 GROUPROTATION> Rotating group CH2CH31 by    -121.3434233338293     
 GROUPROTATION> Rotating group 2CH2CH3 by     2.903140502038077     
Qu       2941 E=      -82.0062264657 steps=  204 RMS= 0.66241E-04 Markov E=    -83.72841798     t=      406.7
 GROUPROTATION> Rotating group NH2 by     103.5611237947664     
 GROUPROTATION> Rotating group CH2CH31 by    -109.3278518637543     
 GROUPROTATION> Rotating group CH2CH32 by    -99.96050677482404     
Qu       2942 E=      -76.0885962702 steps=  235 RMS= 0.87459E-04 Markov E=    -83.72841798     t=      406.9
 GROUPROTATION> Rotating group COO by    -11.32085986799263     
 GROUPROTATION> Rotating group CH2CH31 by     141.2038236977892     
 GROUPROTATION> Rotating group CH2CH32 by    -143.0753024182008     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.59988524648802     
Qu       2943 E=      -81.5416540299 steps=  310 RMS= 0.65268E-04 Markov E=    -83.72841798     t=      407.0
 GROUPROTATION> Rotating group CH2CH32 by     133.4965618759856     
Qu       2944 E=      -81.4904828520 steps=  233 RMS= 0.78644E-04 Markov E=    -83.72841798     t=      407.2
 GROUPROTATION> Rotating group COO by    -147.0513213409076     
 GROUPROTATION> Rotating group NH2 by     32.51262932967174     
Qu       2945 E=      -83.7261382801 steps=  212 RMS= 0.63639E-04 Markov E=    -83.72841798     t=      407.3
 GROUPROTATION> Rotating group NH2 by     147.4129249104700     
 GROUPROTATION> Rotating group CH2CH31 by     164.0094596871998     
 GROUPROTATION> Rotating group CH2CH32 by     165.6330709699376     
 GROUPROTATION> Rotating group O2CH2CH3 by    -28.35368592336416     
Qu       2946 E=      -82.6120153894 steps=  381 RMS= 0.83106E-04 Markov E=    -83.72613828     t=      407.5
 GROUPROTATION> Rotating group NH2 by    -53.29654670197064     
 GROUPROTATION> Rotating group CH2CH32 by     19.09102654578274     
Qu       2947 E=      -83.7261382824 steps=  216 RMS= 0.29107E-04 Markov E=    -83.72613828     t=      407.6
 GROUPROTATION> Rotating group NH2 by     39.86074993649820     
 GROUPROTATION> Rotating group AMIDE by     104.5003843222049     
 GROUPROTATION> Rotating group 2CH2CH3 by     90.54827379700977     
 GROUPROTATION> Rotating group O2CH2CH3 by    -84.03550574637002     
Qu       2948 E=      -86.3921576918 steps=  340 RMS= 0.89680E-04 Markov E=    -83.72613828     t=      407.8
 GROUPROTATION> Rotating group COO by    -131.3407347968481     
 GROUPROTATION> Rotating group NH2 by    -96.61772849025557     
 GROUPROTATION> Rotating group CH2CH31 by    -118.0556004464817     
 GROUPROTATION> Rotating group CH2CH32 by     48.13138992816860     
Qu       2949 E=      -86.0015748086 steps=  244 RMS= 0.57535E-04 Markov E=    -86.39215769     t=      408.0
 GROUPROTATION> Rotating group 2CH2CH3 by     135.9661568401827     
Qu       2950 E=      -84.2032062817 steps=  263 RMS= 0.74063E-04 Markov E=    -86.00157481     t=      408.1
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     49.84421342764320     
 GROUPROTATION> Rotating group NH2 by     102.2196507556172     
 GROUPROTATION> Rotating group CH2CH31 by     158.8083634672856     
Qu       2951 E=      -85.6119456148 steps=  215 RMS= 0.88663E-04 Markov E=    -84.20320628     t=      408.2
 GROUPROTATION> Rotating group COO by     158.0418018082068     
 GROUPROTATION> Rotating group NH2 by    -29.56947174576200     
 GROUPROTATION> Rotating group CH2CH31 by    -9.098738701131834     
 GROUPROTATION> Rotating group CH2CH32 by     121.8956387829541     
Qu       2952 E=      -84.1163143703 steps=  251 RMS= 0.84387E-04 Markov E=    -85.61194561     t=      408.4
 GROUPROTATION> Rotating group NH2 by    -14.21145253422710     
 GROUPROTATION> Rotating group CH2CH32 by     165.1732748380084     
Qu       2953 E=      -85.7011682993 steps=  220 RMS= 0.80906E-04 Markov E=    -84.11631437     t=      408.5
 GROUPROTATION> Rotating group NH2 by    -78.68398933241546     
 GROUPROTATION> Rotating group CH2CH32 by    -74.89594428220659     
Qu       2954 E=      -83.2717635651 steps=  215 RMS= 0.77889E-04 Markov E=    -85.70116830     t=      408.6
 GROUPROTATION> Rotating group COO by    -97.26441316930926     
 GROUPROTATION> Rotating group AMIDE by    -80.11505382845328     
 GROUPROTATION> Rotating group CH2CH31 by    -3.847513256475743     
 GROUPROTATION> Rotating group 2CH2CH3 by    -21.21954677689508     
Qu       2955 E=      -85.7030822141 steps=  272 RMS= 0.17675E-04 Markov E=    -85.70116830     t=      408.8
 GROUPROTATION> Rotating group NH2 by    -82.41843856849972     
 GROUPROTATION> Rotating group AMIDE by    -109.3141386573573     
 GROUPROTATION> Rotating group CH2CH31 by    -104.2713367665072     
Qu       2956 E=      -79.9991346371 steps=  267 RMS= 0.64658E-04 Markov E=    -85.70308221     t=      408.9
 GROUPROTATION> Rotating group CH2CH31 by     83.76200083872099     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.4761683597986     
 GROUPROTATION> Rotating group O2CH2CH3 by    -53.65696272108125     
Qu       2957 E=      -81.5368653463 steps=  223 RMS= 0.47450E-04 Markov E=    -85.70308221     t=      409.1
Qu       2958 E=      -85.7030822141 steps=    0 RMS= 0.17675E-04 Markov E=    -85.70308221     t=      409.1
 GROUPROTATION> Rotating group COO by     43.19791015967724     
 GROUPROTATION> Rotating group NH2 by    -121.0017650082436     
 GROUPROTATION> Rotating group CH2CH31 by    -22.08402940047836     
Qu       2959 E=      -84.8039321932 steps=  208 RMS= 0.77578E-04 Markov E=    -85.70308221     t=      409.2
 GROUPROTATION> Rotating group COO by    -7.204712047851374     
 GROUPROTATION> Rotating group NH2 by     55.98740562905822     
 GROUPROTATION> Rotating group AMIDE by    -10.09458370115007     
 GROUPROTATION> Rotating group CH2CH31 by    -97.71389709467815     
Qu       2960 E=      -82.9841402447 steps=  239 RMS= 0.85161E-04 Markov E=    -85.70308221     t=      409.3
 GROUPROTATION> Rotating group COO by    -153.0174854530082     
 GROUPROTATION> Rotating group NH2 by     64.41336918835908     
 GROUPROTATION> Rotating group AMIDE by    -152.1179762446626     
Qu       2961 E=      -83.4715605741 steps=  225 RMS= 0.91427E-04 Markov E=    -85.70308221     t=      409.4
 GROUPROTATION> Rotating group COO by     23.23827885864586     
 GROUPROTATION> Rotating group NH2 by     145.0919942192222     
 GROUPROTATION> Rotating group CH2CH31 by     50.22022930359761     
 GROUPROTATION> Rotating group CH2CH32 by    -125.8965638161854     
Qu       2962 E=      -83.7175621858 steps=  212 RMS= 0.87950E-04 Markov E=    -85.70308221     t=      409.5
 GROUPROTATION> Rotating group NH2 by     85.37717554109710     
 GROUPROTATION> Rotating group CH2CH32 by     36.13090832028667     
 GROUPROTATION> Rotating group O2CH2CH3 by     34.02290839315528     
Qu       2963 E=      -85.2803477582 steps=  264 RMS= 0.95996E-04 Markov E=    -85.70308221     t=      409.7
 GROUPROTATION> Rotating group COO by     118.6113983773368     
 GROUPROTATION> Rotating group NH2 by     131.0317297361876     
Qu       2964 E=      -84.8029568316 steps=  213 RMS= 0.83953E-04 Markov E=    -85.28034776     t=      409.8
 GROUPROTATION> Rotating group COO by     60.07065010537713     
 GROUPROTATION> Rotating group AMIDE by     75.81480731825391     
 GROUPROTATION> Rotating group CH2CH32 by    -82.64056378164575     
 GROUPROTATION> Rotating group O2CH2CH3 by     160.4750044380347     
Qu       2965 E=      -79.5691784976 steps=  278 RMS= 0.99083E-04 Markov E=    -84.80295683     t=      410.0
 GROUPROTATION> Rotating group COO by    -13.71359724030252     
 GROUPROTATION> Rotating group NH2 by     67.96713345185431     
 GROUPROTATION> Rotating group AMIDE by     150.5821217375903     
 GROUPROTATION> Rotating group CH2CH31 by     131.6679963783193     
 GROUPROTATION> Rotating group O2CH2CH3 by     127.9681683881765     
Qu       2966 E=      -82.4479482755 steps=  214 RMS= 0.45544E-04 Markov E=    -84.80295683     t=      410.1
 GROUPROTATION> Rotating group COO by     69.36186529638491     
 GROUPROTATION> Rotating group NH2 by    -167.9997926452336     
 GROUPROTATION> Rotating group CH2CH31 by     150.4001797575822     
 GROUPROTATION> Rotating group CH2CH32 by    -112.2514672329570     
 GROUPROTATION> Rotating group 2CH2CH3 by    -37.33199391109401     
Qu       2967 E=      -85.9488680039 steps=  242 RMS= 0.97288E-04 Markov E=    -84.80295683     t=      410.2
 GROUPROTATION> Rotating group COO by     36.97431120391658     
 GROUPROTATION> Rotating group AMIDE by     107.7090464160613     
 GROUPROTATION> Rotating group CH2CH32 by     89.99463502731022     
Qu       2968 E=      -85.9887644815 steps=  303 RMS= 0.64104E-04 Markov E=    -85.94886800     t=      410.4
 GROUPROTATION> Rotating group COO by     58.74198354531297     
 GROUPROTATION> Rotating group AMIDE by    -99.30372109195174     
 GROUPROTATION> Rotating group CH2CH31 by    -83.17070742969584     
 GROUPROTATION> Rotating group CH2CH32 by     75.41035821328161     
 GROUPROTATION> Rotating group O2CH2CH3 by    -34.25823541315790     
Qu       2969 E=      -83.3403014551 steps=  270 RMS= 0.38715E-04 Markov E=    -85.98876448     t=      410.5
 GROUPROTATION> Rotating group COO by     135.1438139523935     
 GROUPROTATION> Rotating group AMIDE by   -0.8209397466860047     
 GROUPROTATION> Rotating group O2CH2CH3 by    -159.6285576742788     
Qu       2970 E=      -82.7023528620 steps=  229 RMS= 0.59523E-04 Markov E=    -85.98876448     t=      410.7
 GROUPROTATION> Rotating group AMIDE by    -2.581435667175578     
 GROUPROTATION> Rotating group CH2CH31 by    -164.0995139057316     
Qu       2971 E=      -83.8177129170 steps=  236 RMS= 0.70988E-04 Markov E=    -85.98876448     t=      410.8
 GROUPROTATION> Rotating group COO by    -12.44231448674318     
 GROUPROTATION> Rotating group AMIDE by    -101.9035261166021     
 GROUPROTATION> Rotating group CH2CH32 by     7.975919356658290     
 GROUPROTATION> Rotating group O2CH2CH3 by     8.983669595938713     
Qu       2972 E=      -81.8991808159 steps=  279 RMS= 0.56726E-04 Markov E=    -83.81771292     t=      411.0
 GROUPROTATION> Rotating group CH2CH32 by     163.3110218395686     
Qu       2973 E=      -85.3173878944 steps=  202 RMS= 0.55819E-04 Markov E=    -83.81771292     t=      411.1
 GROUPROTATION> Rotating group COO by     126.1072416268782     
 GROUPROTATION> Rotating group NH2 by     40.23196154604184     
 GROUPROTATION> Rotating group CH2CH31 by     61.02660094983592     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.6209885215676     
 GROUPROTATION> Rotating group O2CH2CH3 by    -133.5676640140691     
Qu       2974 E=      -81.6142912873 steps=  355 RMS= 0.74832E-04 Markov E=    -85.31738789     t=      411.3
 GROUPROTATION> Rotating group CH2CH31 by     128.2895113161366     
 GROUPROTATION> Rotating group 2CH2CH3 by     86.77261371289167     
 GROUPROTATION> Rotating group O2CH2CH3 by     120.3125657311885     
Qu       2975 E=      -79.8296621110 steps=  276 RMS= 0.93928E-04 Markov E=    -85.31738789     t=      411.4
 GROUPROTATION> Rotating group NH2 by    -142.0133026459384     
 GROUPROTATION> Rotating group 2CH2CH3 by     39.67890589846535     
Qu       2976 E=      -85.7403040584 steps=  276 RMS= 0.54084E-04 Markov E=    -85.31738789     t=      411.6
 GROUPROTATION> Rotating group COO by    -88.32504041756751     
 GROUPROTATION> Rotating group NH2 by     174.1107211446287     
 GROUPROTATION> Rotating group CH2CH32 by    -166.6895839195270     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.2594813330966     
Qu       2977 E=      -83.5982828435 steps=  364 RMS= 0.64857E-04 Markov E=    -85.74030406     t=      411.8
 GROUPROTATION> Rotating group COO by    -58.18214683195978     
 GROUPROTATION> Rotating group NH2 by     24.01249513409324     
 GROUPROTATION> Rotating group CH2CH31 by     36.67211187917117     
 GROUPROTATION> Rotating group CH2CH32 by     72.00203461393387     
Qu       2978 E=      -85.6499753808 steps=  246 RMS= 0.70202E-04 Markov E=    -85.74030406     t=      412.0
 GROUPROTATION> Rotating group NH2 by    -78.79331498305943     
 GROUPROTATION> Rotating group AMIDE by     46.70405857208276     
Qu       2979 E=      -84.6364872050 steps=  222 RMS= 0.74800E-04 Markov E=    -85.64997538     t=      412.1
 GROUPROTATION> Rotating group NH2 by    -167.8821760857486     
 GROUPROTATION> Rotating group AMIDE by     163.0693698245990     
Qu       2980 E=      -83.2309736560 steps=  197 RMS= 0.60661E-04 Markov E=    -84.63648720     t=      412.2
 GROUPROTATION> Rotating group COO by     40.35975558963531     
 GROUPROTATION> Rotating group AMIDE by     149.2987896542262     
 GROUPROTATION> Rotating group CH2CH31 by    -157.0394879061583     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.75450429815164     
Qu       2981 E=      -86.4994846090 steps=  266 RMS= 0.76187E-04 Markov E=    -83.23097366     t=      412.3
 GROUPROTATION> Rotating group NH2 by     141.2782566026142     
 GROUPROTATION> Rotating group AMIDE by     55.43536812786604     
 GROUPROTATION> Rotating group CH2CH31 by     126.8902895219305     
Qu       2982 E=      -85.5678500079 steps=  229 RMS= 0.40263E-04 Markov E=    -86.49948461     t=      412.5
 GROUPROTATION> Rotating group COO by     137.9248216720877     
 GROUPROTATION> Rotating group NH2 by    -114.9808458989214     
 GROUPROTATION> Rotating group CH2CH31 by    -122.2816075810475     
 GROUPROTATION> Rotating group CH2CH32 by    0.3378834942038456     
 GROUPROTATION> Rotating group O2CH2CH3 by     147.7228256158052     
Qu       2983 E=      -84.4459010773 steps=  246 RMS= 0.64861E-04 Markov E=    -85.56785001     t=      412.6
 GROUPROTATION> Rotating group NH2 by     162.3805402708002     
Qu       2984 E=      -86.3824360961 steps=  222 RMS= 0.33201E-04 Markov E=    -85.56785001     t=      412.7
 GROUPROTATION> Rotating group COO by    -162.7519738746015     
 GROUPROTATION> Rotating group NH2 by     8.439528965325831     
 GROUPROTATION> Rotating group CH2CH31 by     126.2336071441155     
Qu       2985 E=      -86.5739604346 steps=  214 RMS= 0.95382E-04 Markov E=    -86.38243610     t=      412.8
 GROUPROTATION> Rotating group COO by    -139.1833574303400     
 GROUPROTATION> Rotating group NH2 by    -154.8469043979697     
 GROUPROTATION> Rotating group CH2CH31 by    -25.23094223490832     
 GROUPROTATION> Rotating group CH2CH32 by    -86.70521977926335     
Qu       2986 E=      -85.1544771390 steps=  211 RMS= 0.87047E-04 Markov E=    -86.57396043     t=      413.0
 GROUPROTATION> Rotating group COO by     152.1446130645932     
 GROUPROTATION> Rotating group NH2 by    -79.99458041878775     
 GROUPROTATION> Rotating group AMIDE by     51.26057663768177     
 GROUPROTATION> Rotating group CH2CH31 by    -99.56604007976144     
 GROUPROTATION> Rotating group CH2CH32 by    -25.70024727966011     
Qu       2987 E=      -85.5678500075 steps=  237 RMS= 0.69935E-04 Markov E=    -86.57396043     t=      413.1
 GROUPROTATION> Rotating group NH2 by    -91.95669949784551     
 GROUPROTATION> Rotating group AMIDE by     165.3964896483484     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.4513592074982     
Qu       2988 E=      -81.6250023858 steps=  308 RMS= 0.66731E-04 Markov E=    -85.56785001     t=      413.3
 GROUPROTATION> Rotating group AMIDE by    -145.0576336871131     
 GROUPROTATION> Rotating group CH2CH31 by    -86.28821351129071     
 GROUPROTATION> Rotating group CH2CH32 by     68.71158111668815     
Qu       2989 E=      -83.4495737355 steps=  233 RMS= 0.62125E-04 Markov E=    -85.56785001     t=      413.4
 GROUPROTATION> Rotating group NH2 by    -142.4690590666669     
 GROUPROTATION> Rotating group AMIDE by    -57.34781856007067     
 GROUPROTATION> Rotating group CH2CH31 by    -111.5343460148180     
 GROUPROTATION> Rotating group 2CH2CH3 by    -59.31725032718204     
Qu       2990 E=      -86.4994846174 steps=  281 RMS= 0.42551E-04 Markov E=    -85.56785001     t=      413.5
 GROUPROTATION> Rotating group NH2 by     166.4112501037286     
Qu       2991 E=      -86.0075871103 steps=  231 RMS= 0.96358E-04 Markov E=    -86.49948462     t=      413.7
 GROUPROTATION> Rotating group NH2 by     32.16014759688029     
 GROUPROTATION> Rotating group AMIDE by    -126.5173446135743     
 GROUPROTATION> Rotating group CH2CH32 by     13.94393558442335     
 GROUPROTATION> Rotating group 2CH2CH3 by     71.56491613389524     
Qu       2992 E=      -82.2143313548 steps=  296 RMS= 0.56442E-04 Markov E=    -86.00758711     t=      413.8
Qu       2993 E=      -86.0075871103 steps=    0 RMS= 0.96358E-04 Markov E=    -86.00758711     t=      413.8
 GROUPROTATION> Rotating group COO by     137.9118452588227     
 GROUPROTATION> Rotating group NH2 by    -100.2580588648306     
 GROUPROTATION> Rotating group CH2CH32 by     100.5626849574875     
Qu       2994 E=      -85.8039979220 steps=  217 RMS= 0.90331E-04 Markov E=    -86.00758711     t=      414.0
 GROUPROTATION> Rotating group COO by     34.34747831658441     
 GROUPROTATION> Rotating group NH2 by     6.912871680382153     
 GROUPROTATION> Rotating group CH2CH31 by     47.01539549220068     
 GROUPROTATION> Rotating group CH2CH32 by     62.48432020339811     
 GROUPROTATION> Rotating group 2CH2CH3 by    -149.6934853501689     
Qu       2995 E=      -75.3333768836 steps=  254 RMS= 0.48348E-04 Markov E=    -85.80399792     t=      414.1
 GROUPROTATION> Rotating group COO by    -177.2074748300052     
 GROUPROTATION> Rotating group NH2 by     35.11703973322847     
 GROUPROTATION> Rotating group CH2CH31 by     97.73880451100598     
Qu       2996 E=      -83.5982821975 steps=  222 RMS= 0.82320E-04 Markov E=    -85.80399792     t=      414.2
 GROUPROTATION> Rotating group NH2 by     64.82771009619819     
 GROUPROTATION> Rotating group AMIDE by    -97.31539456396474     
 GROUPROTATION> Rotating group CH2CH31 by    -178.3230314645887     
 GROUPROTATION> Rotating group 2CH2CH3 by    -72.80778720970693     
Qu       2997 E=      -86.3432431031 steps=  346 RMS= 0.84919E-04 Markov E=    -83.59828220     t=      414.4
 GROUPROTATION> Rotating group COO by    -132.6250056405935     
 GROUPROTATION> Rotating group NH2 by     10.61864329223406     
 GROUPROTATION> Rotating group AMIDE by    -140.1521895178470     
 GROUPROTATION> Rotating group CH2CH31 by     55.63257939711416     
Qu       2998 E=      -84.4477126060 steps=  238 RMS= 0.70022E-04 Markov E=    -86.34324310     t=      414.6
 GROUPROTATION> Rotating group NH2 by     159.3059965544024     
Qu       2999 E=      -84.2261002077 steps=  184 RMS= 0.77252E-04 Markov E=    -84.44771261     t=      414.7
 GROUPROTATION> Rotating group COO by     54.38919685141081     
Qu       3000 E=      -84.2261005724 steps=  207 RMS= 0.70890E-04 Markov E=    -84.22610021     t=      414.8
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    -176.5530406638707     
 GROUPROTATION> Rotating group CH2CH31 by     50.16749037426499     
 GROUPROTATION> Rotating group CH2CH32 by    -179.6118722534316     
 GROUPROTATION> Rotating group O2CH2CH3 by     24.13642411588034     
Qu       3001 E=      -81.7205977979 steps=  230 RMS= 0.88316E-04 Markov E=    -84.22610057     t=      414.9
 GROUPROTATION> Rotating group AMIDE by    -174.3779120218823     
 GROUPROTATION> Rotating group CH2CH31 by    -150.2693963152434     
 GROUPROTATION> Rotating group CH2CH32 by    -167.3006849927953     
Qu       3002 E=      -86.1515641674 steps=  229 RMS= 0.48979E-04 Markov E=    -84.22610057     t=      415.1
 GROUPROTATION> Rotating group NH2 by    -122.1923254073965     
 GROUPROTATION> Rotating group AMIDE by     55.36154159693363     
 GROUPROTATION> Rotating group O2CH2CH3 by     68.44318169170771     
Qu       3003 E=      -86.2531781114 steps=  247 RMS= 0.40060E-04 Markov E=    -86.15156417     t=      415.2
 GROUPROTATION> Rotating group NH2 by    -158.8296441663174     
 GROUPROTATION> Rotating group CH2CH32 by     169.4711698083452     
 GROUPROTATION> Rotating group 2CH2CH3 by    -118.5492368724966     
Qu       3004 E=      -85.1248345706 steps=  245 RMS= 0.99861E-04 Markov E=    -86.25317811     t=      415.3
 GROUPROTATION> Rotating group COO by    -19.14466199148666     
 GROUPROTATION> Rotating group CH2CH32 by    -35.83426938570964     
 GROUPROTATION> Rotating group 2CH2CH3 by    -15.09342224628234     
Qu       3005 E=      -86.2531780491 steps=  212 RMS= 0.85295E-04 Markov E=    -86.25317811     t=      415.5
 GROUPROTATION> Rotating group COO by     16.79527373021921     
 GROUPROTATION> Rotating group CH2CH32 by     71.34311196013986     
Qu       3006 E=      -86.6895563649 steps=  218 RMS= 0.73007E-04 Markov E=    -86.25317805     t=      415.6
 GROUPROTATION> Rotating group COO by     179.3011017579142     
 GROUPROTATION> Rotating group NH2 by    -131.8764099679915     
 GROUPROTATION> Rotating group CH2CH32 by    -11.12076360441533     
 GROUPROTATION> Rotating group 2CH2CH3 by    -172.4510730961971     
Qu       3007 E=      -82.8107507677 steps=  351 RMS= 0.54955E-04 Markov E=    -86.68955636     t=      415.8
 GROUPROTATION> Rotating group COO by     168.4824213278941     
Qu       3008 E=      -86.6862777846 steps=  205 RMS= 0.84130E-04 Markov E=    -86.68955636     t=      415.9
 GROUPROTATION> Rotating group NH2 by    -173.0242720437790     
 GROUPROTATION> Rotating group AMIDE by     163.6681657965476     
 GROUPROTATION> Rotating group O2CH2CH3 by    -107.6228730293490     
Qu       3009 E=      -82.7782059321 steps=  245 RMS= 0.80130E-04 Markov E=    -86.68627778     t=      416.0
 GROUPROTATION> Rotating group COO by     118.4363228394441     
 GROUPROTATION> Rotating group NH2 by     40.38394680470029     
 GROUPROTATION> Rotating group AMIDE by    -77.52018414044363     
 GROUPROTATION> Rotating group 2CH2CH3 by     87.64500265552152     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.71264123209100     
Qu       3010 E=      -81.8084565799 steps=  299 RMS= 0.73851E-04 Markov E=    -86.68627778     t=      416.2
 GROUPROTATION> Rotating group COO by    -179.8854937667548     
 GROUPROTATION> Rotating group CH2CH32 by     8.076409044838710     
Qu       3011 E=      -86.6895564134 steps=  216 RMS= 0.84242E-04 Markov E=    -86.68627778     t=      416.3
 GROUPROTATION> Rotating group COO by    -56.18122460577897     
 GROUPROTATION> Rotating group NH2 by     139.8447288671838     
 GROUPROTATION> Rotating group CH2CH31 by     128.7808555940310     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.49268405855911     
Qu       3012 E=      -84.8935639244 steps=  260 RMS= 0.60276E-04 Markov E=    -86.68955641     t=      416.5
 GROUPROTATION> Rotating group NH2 by    -169.8467557305022     
Qu       3013 E=      -85.6337779446 steps=  205 RMS= 0.92420E-04 Markov E=    -86.68955641     t=      416.6
 GROUPROTATION> Rotating group CH2CH32 by    -34.89404742591270     
 GROUPROTATION> Rotating group 2CH2CH3 by     73.22807979391854     
Qu       3014 E=      -84.9023765462 steps=  251 RMS= 0.37930E-04 Markov E=    -85.63377794     t=      416.7
 GROUPROTATION> Rotating group NH2 by     153.9800489394374     
 GROUPROTATION> Rotating group O2CH2CH3 by    -112.0505659649820     
Qu       3015 E=      -85.8021442923 steps=  295 RMS= 0.29641E-04 Markov E=    -84.90237655     t=      416.9
 GROUPROTATION> Rotating group COO by    -92.36087814134679     
 GROUPROTATION> Rotating group CH2CH31 by     111.0354762868332     
 GROUPROTATION> Rotating group CH2CH32 by    -101.1209447166136     
Qu       3016 E=      -87.0737579129 steps=  254 RMS= 0.81407E-04 Markov E=    -85.80214429     t=      417.0
 GROUPROTATION> Rotating group NH2 by    -52.78239797385194     
 GROUPROTATION> Rotating group AMIDE by    -49.86830750000953     
 GROUPROTATION> Rotating group CH2CH31 by     13.57781554981134     
Qu       3017 E=      -87.0737579139 steps=  237 RMS= 0.58235E-04 Markov E=    -87.07375791     t=      417.2
 GROUPROTATION> Rotating group NH2 by    -40.61656505609142     
 GROUPROTATION> Rotating group AMIDE by     100.9113258434884     
 GROUPROTATION> Rotating group CH2CH31 by    -160.9875415817499     
 GROUPROTATION> Rotating group O2CH2CH3 by    -38.76743020210619     
Qu       3018 E=      -84.9871703542 steps=  297 RMS= 0.34719E-04 Markov E=    -87.07375791     t=      417.3
 GROUPROTATION> Rotating group NH2 by     106.3673131957010     
 GROUPROTATION> Rotating group CH2CH31 by    -124.8873420791497     
 GROUPROTATION> Rotating group CH2CH32 by     30.58407598171660     
Qu       3019 E=      -85.9450039009 steps=  243 RMS= 0.31454E-04 Markov E=    -84.98717035     t=      417.5
 GROUPROTATION> Rotating group COO by     126.4060513924894     
 GROUPROTATION> Rotating group 2CH2CH3 by    -129.4110403295717     
Qu       3020 E=      -82.9485365839 steps=  235 RMS= 0.50325E-04 Markov E=    -85.94500390     t=      417.6
 GROUPROTATION> Rotating group COO by     70.75521260680215     
 GROUPROTATION> Rotating group NH2 by     36.19099211866210     
 GROUPROTATION> Rotating group AMIDE by     86.49255958070478     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.51390009808457     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.49526748099717     
Qu       3021 E=      -79.0230684094 steps=  279 RMS= 0.77330E-04 Markov E=    -82.94853658     t=      417.8
 GROUPROTATION> Rotating group COO by    -96.43224443329633     
 GROUPROTATION> Rotating group NH2 by     70.96945257601725     
 GROUPROTATION> Rotating group AMIDE by    -110.5220034329031     
 GROUPROTATION> Rotating group CH2CH31 by     52.32519313440893     
 GROUPROTATION> Rotating group 2CH2CH3 by     54.55627818293358     
Qu       3022 E=      -84.2985706753 steps=  315 RMS= 0.62459E-04 Markov E=    -82.94853658     t=      417.9
 GROUPROTATION> Rotating group COO by     51.48607333755039     
 GROUPROTATION> Rotating group NH2 by     27.25560142951448     
 GROUPROTATION> Rotating group AMIDE by     84.17738300866132     
 GROUPROTATION> Rotating group CH2CH31 by    -79.42539223351577     
 GROUPROTATION> Rotating group CH2CH32 by   -0.4281481036101820     
Qu       3023 E=      -84.9268238826 steps=  281 RMS= 0.65324E-04 Markov E=    -84.29857068     t=      418.1
 GROUPROTATION> Rotating group NH2 by     102.5149710354738     
 GROUPROTATION> Rotating group AMIDE by     11.33630324440215     
 GROUPROTATION> Rotating group CH2CH31 by    -142.5830553246056     
 GROUPROTATION> Rotating group CH2CH32 by    -27.14425593216975     
 GROUPROTATION> Rotating group 2CH2CH3 by     41.30893184519616     
 GROUPROTATION> Rotating group O2CH2CH3 by     104.0960571862388     
Qu       3024 E=      -83.4400975921 steps=  228 RMS= 0.74463E-04 Markov E=    -84.92682388     t=      418.2
 GROUPROTATION> Rotating group NH2 by    -133.7708442370771     
Qu       3025 E=      -85.1533099496 steps=  198 RMS= 0.70693E-04 Markov E=    -84.92682388     t=      418.3
 GROUPROTATION> Rotating group COO by     161.3370614682188     
 GROUPROTATION> Rotating group NH2 by     104.1506497394933     
 GROUPROTATION> Rotating group AMIDE by    -120.9520898804695     
 GROUPROTATION> Rotating group CH2CH31 by    -50.96949528296729     
 GROUPROTATION> Rotating group CH2CH32 by    -25.13826469312344     
Qu       3026 E=      -86.4533895036 steps=  263 RMS= 0.90476E-04 Markov E=    -85.15330995     t=      418.5
 GROUPROTATION> Rotating group COO by    -121.2696291399719     
 GROUPROTATION> Rotating group NH2 by    -159.4711232833952     
 GROUPROTATION> Rotating group CH2CH31 by     131.1295231320096     
 GROUPROTATION> Rotating group 2CH2CH3 by    -78.38571416593463     
Qu       3027 E=      -86.4119389217 steps=  305 RMS= 0.92569E-04 Markov E=    -86.45338950     t=      418.7
 GROUPROTATION> Rotating group NH2 by     52.49819741083795     
Qu       3028 E=      -86.4119385728 steps=  205 RMS= 0.80294E-04 Markov E=    -86.41193892     t=      418.8
 GROUPROTATION> Rotating group COO by    -35.52906923936342     
 GROUPROTATION> Rotating group NH2 by     135.8583574092362     
 GROUPROTATION> Rotating group CH2CH32 by     149.4531941956487     
Qu       3029 E=      -83.9288399540 steps=  241 RMS= 0.40759E-04 Markov E=    -86.41193857     t=      418.9
 GROUPROTATION> Rotating group AMIDE by    -130.8999543247980     
 GROUPROTATION> Rotating group CH2CH31 by     156.3033667634879     
 GROUPROTATION> Rotating group CH2CH32 by    -11.82664028616770     
 GROUPROTATION> Rotating group 2CH2CH3 by     31.90712272433341     
Qu       3030 E=      -84.3757849740 steps=  237 RMS= 0.97466E-04 Markov E=    -86.41193857     t=      419.0
 GROUPROTATION> Rotating group AMIDE by    -130.9646949868582     
 GROUPROTATION> Rotating group CH2CH31 by    -57.38094427434132     
 GROUPROTATION> Rotating group CH2CH32 by    -72.19875430433291     
 GROUPROTATION> Rotating group O2CH2CH3 by    -105.0520893605787     
Qu       3031 E=      -81.8709084354 steps=  301 RMS= 0.99923E-04 Markov E=    -84.37578497     t=      419.2
 GROUPROTATION> Rotating group COO by    -121.5354467688772     
 GROUPROTATION> Rotating group CH2CH31 by    -103.5971596094709     
 GROUPROTATION> Rotating group CH2CH32 by    -123.4675576637827     
Qu       3032 E=      -81.7993524090 steps=  207 RMS= 0.57482E-04 Markov E=    -81.87090844     t=      419.3
 GROUPROTATION> Rotating group COO by    -154.2386087574642     
 GROUPROTATION> Rotating group NH2 by     12.95497256894791     
Qu       3033 E=      -81.7996861688 steps=  179 RMS= 0.64814E-04 Markov E=    -81.79935241     t=      419.4
 GROUPROTATION> Rotating group 2CH2CH3 by    -160.4469442529546     
Qu       3034 E=      -74.2868491621 steps=  202 RMS= 0.92705E-04 Markov E=    -81.79968617     t=      419.5
 GROUPROTATION> Rotating group AMIDE by    -173.1696652365864     
Qu       3035 E=      -84.5349136372 steps=  220 RMS= 0.78586E-04 Markov E=    -81.79968617     t=      419.7
 GROUPROTATION> Rotating group COO by     150.6643516257182     
 GROUPROTATION> Rotating group CH2CH32 by     83.09207015434455     
 GROUPROTATION> Rotating group 2CH2CH3 by    -141.8998510424609     
Qu       3036 E=      -69.2472577862 steps=  214 RMS= 0.69983E-04 Markov E=    -84.53491364     t=      419.8
 GROUPROTATION> Rotating group NH2 by     178.0644309259644     
 GROUPROTATION> Rotating group AMIDE by     127.1296988582863     
Qu       3037 E=      -80.8865235593 steps=  262 RMS= 0.26397E-04 Markov E=    -84.53491364     t=      419.9
 GROUPROTATION> Rotating group COO by     172.2255594914459     
 GROUPROTATION> Rotating group NH2 by    -101.7925643863862     
Qu       3038 E=      -83.4374679582 steps=  194 RMS= 0.63596E-04 Markov E=    -84.53491364     t=      420.0
 GROUPROTATION> Rotating group COO by    -79.52075979687311     
 GROUPROTATION> Rotating group NH2 by    -60.53479105488537     
 GROUPROTATION> Rotating group AMIDE by     145.0350819217589     
Qu       3039 E=      -80.8865235588 steps=  256 RMS= 0.54873E-04 Markov E=    -84.53491364     t=      420.2
 GROUPROTATION> Rotating group COO by     107.5619290305586     
 GROUPROTATION> Rotating group AMIDE by    -106.6473222899248     
 GROUPROTATION> Rotating group O2CH2CH3 by     135.6020072837085     
Qu       3040 E=      -84.4167886516 steps=  253 RMS= 0.83445E-04 Markov E=    -84.53491364     t=      420.3
 GROUPROTATION> Rotating group COO by    -16.73470837955549     
 GROUPROTATION> Rotating group AMIDE by    -176.3985716144018     
 GROUPROTATION> Rotating group CH2CH32 by     76.44387730629161     
Qu       3041 E=      -83.9003245318 steps=  286 RMS= 0.66141E-04 Markov E=    -84.41678865     t=      420.5
 GROUPROTATION> Rotating group COO by    -145.1900186442064     
 GROUPROTATION> Rotating group NH2 by     41.33675540885761     
 GROUPROTATION> Rotating group 2CH2CH3 by   -0.4859496326118062     
 GROUPROTATION> Rotating group O2CH2CH3 by     17.84254955628038     
Qu       3042 E=      -83.8972982080 steps=  215 RMS= 0.17343E-04 Markov E=    -83.90032453     t=      420.6
 GROUPROTATION> Rotating group AMIDE by     12.27270049155498     
 GROUPROTATION> Rotating group 2CH2CH3 by     117.0582126469177     
Qu       3043 E=      -83.0783248720 steps=  265 RMS= 0.72461E-04 Markov E=    -83.89729821     t=      420.7
 GROUPROTATION> Rotating group COO by    -173.3186575837286     
 GROUPROTATION> Rotating group AMIDE by    -55.97424259047214     
 GROUPROTATION> Rotating group CH2CH31 by    -113.7504251819294     
 GROUPROTATION> Rotating group CH2CH32 by     151.5222794567381     
Qu       3044 E=      -84.9880307882 steps=  241 RMS= 0.99731E-04 Markov E=    -83.89729821     t=      420.9
 GROUPROTATION> Rotating group COO by     29.55635175476901     
 GROUPROTATION> Rotating group NH2 by     2.984889623212781     
 GROUPROTATION> Rotating group AMIDE by    -90.81404251259679     
 GROUPROTATION> Rotating group CH2CH31 by    -98.31537462802503     
Qu       3045 E=      -84.5141894091 steps=  259 RMS= 0.85968E-04 Markov E=    -84.98803079     t=      421.0
 GROUPROTATION> Rotating group AMIDE by     92.53532345514368     
Qu       3046 E=      -86.4117710242 steps=  255 RMS= 0.65078E-04 Markov E=    -84.51418941     t=      421.2
 GROUPROTATION> Rotating group CH2CH31 by    -162.7112564832239     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.8598141431814     
Qu       3047 E=      -85.2642686839 steps=  254 RMS= 0.43336E-04 Markov E=    -86.41177102     t=      421.3
 GROUPROTATION> Rotating group COO by    -82.98345418907242     
 GROUPROTATION> Rotating group AMIDE by    -135.0650096015039     
 GROUPROTATION> Rotating group O2CH2CH3 by    -108.8338755902315     
Qu       3048 E=      -85.1530815026 steps=  259 RMS= 0.58915E-04 Markov E=    -85.26426868     t=      421.5
 GROUPROTATION> Rotating group NH2 by     164.1071390127597     
 GROUPROTATION> Rotating group AMIDE by     62.47343746875754     
 GROUPROTATION> Rotating group CH2CH31 by     1.835939185652200     
 GROUPROTATION> Rotating group CH2CH32 by     173.5066183294705     
 GROUPROTATION> Rotating group 2CH2CH3 by     35.31745092999677     
Qu       3049 E=      -81.2116829185 steps=  335 RMS= 0.62264E-04 Markov E=    -85.15308150     t=      421.7
 GROUPROTATION> Rotating group NH2 by    -53.98993236606302     
 GROUPROTATION> Rotating group CH2CH31 by     154.5952396539396     
 GROUPROTATION> Rotating group CH2CH32 by     133.1987070660597     
Qu       3050 E=      -82.4311361924 steps=  204 RMS= 0.82943E-04 Markov E=    -85.15308150     t=      421.8
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    -173.3439975471136     
 GROUPROTATION> Rotating group CH2CH31 by     157.8476029654043     
 GROUPROTATION> Rotating group CH2CH32 by    -85.55072825758106     
 GROUPROTATION> Rotating group 2CH2CH3 by     52.89509283289169     
Qu       3051 E=      -83.9478337302 steps=  267 RMS= 0.74824E-04 Markov E=    -85.15308150     t=      421.9
 GROUPROTATION> Rotating group CH2CH31 by     85.16959162602090     
 GROUPROTATION> Rotating group CH2CH32 by    -73.50764691792662     
Qu       3052 E=      -83.9506365684 steps=  234 RMS= 0.77146E-04 Markov E=    -85.15308150     t=      422.0
 GROUPROTATION> Rotating group NH2 by    -54.95121862539407     
 GROUPROTATION> Rotating group CH2CH31 by    -53.42304042842437     
 GROUPROTATION> Rotating group CH2CH32 by    -151.6987085053936     
Qu       3053 E=      -81.4189956116 steps=  226 RMS= 0.74944E-04 Markov E=    -85.15308150     t=      422.2
 GROUPROTATION> Rotating group AMIDE by     92.68982234458375     
 GROUPROTATION> Rotating group CH2CH31 by     65.29634707599398     
 GROUPROTATION> Rotating group 2CH2CH3 by    -168.4476812039140     
 GROUPROTATION> Rotating group O2CH2CH3 by     57.81525443090916     
Qu       3054 E=      -82.0377849167 steps=  260 RMS= 0.71939E-04 Markov E=    -85.15308150     t=      422.3
 GROUPROTATION> Rotating group COO by     97.89289428302318     
 GROUPROTATION> Rotating group NH2 by     14.91851900486601     
 GROUPROTATION> Rotating group O2CH2CH3 by    -46.82737488533986     
Qu       3055 E=      -85.1533100000 steps=  277 RMS= 0.49816E-04 Markov E=    -85.15308150     t=      422.5
 GROUPROTATION> Rotating group COO by    -149.1407435449586     
 GROUPROTATION> Rotating group NH2 by    -127.8952882237512     
 GROUPROTATION> Rotating group AMIDE by    -109.6623908801578     
 GROUPROTATION> Rotating group CH2CH31 by    -147.5750827677395     
 GROUPROTATION> Rotating group CH2CH32 by    -69.44973047911998     
Qu       3056 E=      -85.7464239547 steps=  256 RMS= 0.40612E-04 Markov E=    -85.15331000     t=      422.6
 GROUPROTATION> Rotating group COO by     41.05673529456777     
 GROUPROTATION> Rotating group NH2 by     7.041814478330384     
Qu       3057 E=      -85.7464238958 steps=  206 RMS= 0.88527E-04 Markov E=    -85.74642395     t=      422.7
 GROUPROTATION> Rotating group AMIDE by    -79.43827964828768     
Qu       3058 E=      -85.7464239546 steps=  268 RMS= 0.30964E-04 Markov E=    -85.74642390     t=      422.9
 GROUPROTATION> Rotating group COO by     45.92646755935539     
 GROUPROTATION> Rotating group NH2 by    -41.67972844355009     
 GROUPROTATION> Rotating group AMIDE by    -66.34833300464000     
 GROUPROTATION> Rotating group O2CH2CH3 by     164.0702194437114     
Qu       3059 E=      -82.8476585235 steps=  222 RMS= 0.71546E-04 Markov E=    -85.74642395     t=      423.0
 GROUPROTATION> Rotating group COO by    -97.35489054894728     
 GROUPROTATION> Rotating group AMIDE by    -167.3981517437511     
 GROUPROTATION> Rotating group CH2CH31 by    -90.79940378766422     
Qu       3060 E=      -80.5875858103 steps=  243 RMS= 0.88949E-04 Markov E=    -82.84765852     t=      423.1
 GROUPROTATION> Rotating group COO by     66.95811314212455     
 GROUPROTATION> Rotating group 2CH2CH3 by    -126.6771870578924     
Qu       3061 E=      -78.7309094605 steps=  235 RMS= 0.67715E-04 Markov E=    -82.84765852     t=      423.3
 GROUPROTATION> Rotating group COO by    -67.34219700330631     
 GROUPROTATION> Rotating group AMIDE by    -25.13204548232113     
Qu       3062 E=      -78.7309094342 steps=  184 RMS= 0.96780E-04 Markov E=    -78.73090946     t=      423.4
 GROUPROTATION> Rotating group NH2 by     87.15771408782012     
 GROUPROTATION> Rotating group CH2CH31 by    -66.89614279357764     
Qu       3063 E=      -79.1745842456 steps=  194 RMS= 0.61707E-04 Markov E=    -78.73090943     t=      423.5
 GROUPROTATION> Rotating group NH2 by     111.5327912037448     
 GROUPROTATION> Rotating group AMIDE by     148.7950762439125     
Qu       3064 E=      -76.4891749854 steps=  221 RMS= 0.53338E-04 Markov E=    -79.17458425     t=      423.6
 GROUPROTATION> Rotating group COO by     107.5556551425351     
 GROUPROTATION> Rotating group NH2 by    -6.939059892588784     
 GROUPROTATION> Rotating group CH2CH32 by    -127.5545421436614     
 GROUPROTATION> Rotating group 2CH2CH3 by    -162.5558166285196     
Qu       3065 E=      -84.7485064028 steps=  234 RMS= 0.29731E-04 Markov E=    -79.17458425     t=      423.7
 GROUPROTATION> Rotating group NH2 by     112.4774038569403     
 GROUPROTATION> Rotating group AMIDE by     79.86528618540844     
 GROUPROTATION> Rotating group CH2CH31 by    -165.6234834802856     
 GROUPROTATION> Rotating group O2CH2CH3 by     176.6678057360537     
Qu       3066 E=      -82.5939830123 steps=  292 RMS= 0.77005E-04 Markov E=    -84.74850640     t=      423.9
 GROUPROTATION> Rotating group COO by    -43.87752592575015     
Qu       3067 E=      -84.7485062212 steps=  202 RMS= 0.91319E-04 Markov E=    -84.74850640     t=      424.0
 GROUPROTATION> Rotating group COO by    -117.9881088690000     
 GROUPROTATION> Rotating group NH2 by     72.47649242240412     
 GROUPROTATION> Rotating group CH2CH31 by    -145.5970388061165     
 GROUPROTATION> Rotating group 2CH2CH3 by     75.02238159437101     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.26008324168737     
Qu       3068 E=      -82.5258548546 steps=  266 RMS= 0.82338E-04 Markov E=    -84.74850622     t=      424.2
 GROUPROTATION> Rotating group AMIDE by     3.818555875070846     
 GROUPROTATION> Rotating group CH2CH31 by     72.56860721056209     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.5070778482232     
 GROUPROTATION> Rotating group O2CH2CH3 by     172.5220312168382     
Qu       3069 E=      -81.5591255145 steps=  269 RMS= 0.66747E-04 Markov E=    -84.74850622     t=      424.3
 GROUPROTATION> Rotating group NH2 by    -118.7787030938788     
 GROUPROTATION> Rotating group CH2CH31 by     79.55904147546642     
 GROUPROTATION> Rotating group CH2CH32 by     91.84921812452612     
Qu       3070 E=      -83.6016004026 steps=  345 RMS= 0.79179E-04 Markov E=    -84.74850622     t=      424.5
 GROUPROTATION> Rotating group COO by     62.24637593755249     
 GROUPROTATION> Rotating group NH2 by    -138.2334205379999     
 GROUPROTATION> Rotating group AMIDE by     59.25649681958462     
 GROUPROTATION> Rotating group O2CH2CH3 by     43.44914793974645     
Qu       3071 E=      -83.6462321723 steps=  254 RMS= 0.77410E-04 Markov E=    -84.74850622     t=      424.7
 GROUPROTATION> Rotating group COO by    -15.76718323352885     
 GROUPROTATION> Rotating group NH2 by     173.0976533331104     
 GROUPROTATION> Rotating group CH2CH31 by     118.5259580335815     
Qu       3072 E=      -84.3900944282 steps=  220 RMS= 0.64017E-05 Markov E=    -84.74850622     t=      424.8
 GROUPROTATION> Rotating group COO by    -174.7543694536284     
 GROUPROTATION> Rotating group AMIDE by     19.72072098974896     
 GROUPROTATION> Rotating group CH2CH31 by     116.1623821177238     
 GROUPROTATION> Rotating group 2CH2CH3 by     72.08775849404995     
 GROUPROTATION> Rotating group O2CH2CH3 by     95.16396637775902     
Qu       3073 E=      -83.2539985432 steps=  339 RMS= 0.62603E-04 Markov E=    -84.39009443     t=      425.0
 GROUPROTATION> Rotating group COO by     60.35181504622181     
 GROUPROTATION> Rotating group CH2CH31 by     13.45224935527870     
Qu       3074 E=      -83.2539985439 steps=  221 RMS= 0.30579E-04 Markov E=    -83.25399854     t=      425.1
 GROUPROTATION> Rotating group COO by     8.420716605826403     
 GROUPROTATION> Rotating group NH2 by    -93.00932684075627     
 GROUPROTATION> Rotating group CH2CH31 by     10.73935847230233     
 GROUPROTATION> Rotating group CH2CH32 by     52.17710379674365     
 GROUPROTATION> Rotating group 2CH2CH3 by    -3.373161451992690     
Qu       3075 E=      -87.0738781680 steps=  245 RMS= 0.60179E-04 Markov E=    -83.25399854     t=      425.3
 GROUPROTATION> Rotating group NH2 by    -32.90945809162352     
 GROUPROTATION> Rotating group O2CH2CH3 by     33.57438569075626     
Qu       3076 E=      -87.0738781630 steps=  225 RMS= 0.88499E-04 Markov E=    -87.07387817     t=      425.4
 GROUPROTATION> Rotating group COO by    -86.91927331291305     
 GROUPROTATION> Rotating group O2CH2CH3 by    -107.9582294877699     
Qu       3077 E=      -85.0595241344 steps=  270 RMS= 0.54775E-04 Markov E=    -87.07387816     t=      425.5
 GROUPROTATION> Rotating group COO by     130.4359166925655     
 GROUPROTATION> Rotating group NH2 by     91.76042751937592     
 GROUPROTATION> Rotating group CH2CH31 by    -48.15296583529625     
 GROUPROTATION> Rotating group O2CH2CH3 by    -57.08717338469501     
Qu       3078 E=      -86.4538272325 steps=  286 RMS= 0.86817E-04 Markov E=    -87.07387816     t=      425.7
 GROUPROTATION> Rotating group COO by    -109.8646717458170     
 GROUPROTATION> Rotating group NH2 by   -0.9274860244926497     
 GROUPROTATION> Rotating group CH2CH31 by     101.8229955383848     
 GROUPROTATION> Rotating group 2CH2CH3 by     16.49052167745399     
Qu       3079 E=      -86.4119389228 steps=  234 RMS= 0.99846E-04 Markov E=    -87.07387816     t=      425.8
 GROUPROTATION> Rotating group AMIDE by     131.1808173295995     
 GROUPROTATION> Rotating group CH2CH31 by     166.0531891784669     
Qu       3080 E=      -87.0603854705 steps=  291 RMS= 0.55911E-04 Markov E=    -86.41193892     t=      426.0
 GROUPROTATION> Rotating group COO by    -8.334528589062721     
 GROUPROTATION> Rotating group CH2CH31 by     89.63166663526901     
Qu       3081 E=      -86.3972911577 steps=  237 RMS= 0.98486E-04 Markov E=    -87.06038547     t=      426.1
 GROUPROTATION> Rotating group COO by    -176.0174426751948     
Qu       3082 E=      -86.3971210143 steps=  160 RMS= 0.65420E-04 Markov E=    -86.39729116     t=      426.2
 GROUPROTATION> Rotating group COO by    -107.9495073523123     
 GROUPROTATION> Rotating group AMIDE by    -30.62324598625598     
 GROUPROTATION> Rotating group CH2CH32 by     29.12008025190389     
 GROUPROTATION> Rotating group 2CH2CH3 by     25.30782819278092     
Qu       3083 E=      -86.3972911578 steps=  267 RMS= 0.53945E-04 Markov E=    -86.39712101     t=      426.4
 GROUPROTATION> Rotating group COO by    -41.98156178679329     
 GROUPROTATION> Rotating group NH2 by    -166.7491935526261     
Qu       3084 E=      -85.3783598018 steps=  211 RMS= 0.55809E-04 Markov E=    -86.39729116     t=      426.5
 GROUPROTATION> Rotating group COO by     83.69029600851661     
 GROUPROTATION> Rotating group NH2 by    -173.5012952499956     
 GROUPROTATION> Rotating group CH2CH31 by     54.21784540015563     
 GROUPROTATION> Rotating group 2CH2CH3 by    -80.32993707789956     
 GROUPROTATION> Rotating group O2CH2CH3 by     134.3184065872295     
Qu       3085 E=      -85.7257862171 steps=  274 RMS= 0.42035E-04 Markov E=    -85.37835980     t=      426.6
 GROUPROTATION> Rotating group COO by     99.29352034610417     
 GROUPROTATION> Rotating group NH2 by    -12.95011605916910     
 GROUPROTATION> Rotating group CH2CH31 by     53.02432912275962     
Qu       3086 E=      -85.7259773590 steps=  264 RMS= 0.79871E-04 Markov E=    -85.72578622     t=      426.8
 GROUPROTATION> Rotating group COO by    -84.82177007610792     
 GROUPROTATION> Rotating group NH2 by    -71.39405696672311     
 GROUPROTATION> Rotating group CH2CH31 by    -114.4765677625517     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.94445196985852     
 GROUPROTATION> Rotating group O2CH2CH3 by     18.86777176065608     
Qu       3087 E=      -83.3488618495 steps=  281 RMS= 0.52334E-04 Markov E=    -85.72597736     t=      426.9
 GROUPROTATION> Rotating group COO by     77.13711121631849     
 GROUPROTATION> Rotating group NH2 by     125.0179720389788     
 GROUPROTATION> Rotating group CH2CH31 by     155.5173931678339     
Qu       3088 E=      -85.8804136606 steps=  236 RMS= 0.33718E-04 Markov E=    -85.72597736     t=      427.1
 GROUPROTATION> Rotating group NH2 by     14.46168359546249     
 GROUPROTATION> Rotating group CH2CH31 by     24.29395575914470     
 GROUPROTATION> Rotating group CH2CH32 by    -137.9596420157348     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.8787547183352     
Qu       3089 E=      -84.5385890931 steps=  257 RMS= 0.83039E-04 Markov E=    -85.88041366     t=      427.2
 GROUPROTATION> Rotating group AMIDE by     18.70650918470233     
 GROUPROTATION> Rotating group CH2CH32 by     171.1328171194787     
Qu       3090 E=      -83.3714081043 steps=  219 RMS= 0.42895E-04 Markov E=    -85.88041366     t=      427.3
 GROUPROTATION> Rotating group NH2 by    -82.54397365945026     
 GROUPROTATION> Rotating group AMIDE by     69.21444491172862     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.61295161658316     
Qu       3091 E=      -86.4331389390 steps=  308 RMS= 0.66603E-04 Markov E=    -85.88041366     t=      427.5
 GROUPROTATION> Rotating group COO by     91.59685991869875     
 GROUPROTATION> Rotating group NH2 by     47.85040894203588     
 GROUPROTATION> Rotating group 2CH2CH3 by     160.6684618219151     
 GROUPROTATION> Rotating group O2CH2CH3 by    -48.81847861075142     
Qu       3092 E=      -85.5552133638 steps=  310 RMS= 0.47247E-04 Markov E=    -86.43313894     t=      427.7
 GROUPROTATION> Rotating group COO by     66.80355540054299     
 GROUPROTATION> Rotating group NH2 by     153.4276835947601     
 GROUPROTATION> Rotating group CH2CH31 by     118.3742564003823     
 GROUPROTATION> Rotating group CH2CH32 by    -93.51050343542308     
 GROUPROTATION> Rotating group O2CH2CH3 by    -66.41276844068487     
Qu       3093 E=      -85.9423369228 steps=  297 RMS= 0.46276E-04 Markov E=    -86.43313894     t=      427.9
 GROUPROTATION> Rotating group COO by     124.8283559731136     
 GROUPROTATION> Rotating group CH2CH32 by    -42.22711527396427     
Qu       3094 E=      -86.4304195640 steps=  241 RMS= 0.25505E-04 Markov E=    -86.43313894     t=      428.0
 GROUPROTATION> Rotating group AMIDE by    -68.29400587639778     
Qu       3095 E=      -86.4304194643 steps=  242 RMS= 0.80722E-04 Markov E=    -86.43041956     t=      428.1
 GROUPROTATION> Rotating group COO by    -35.45423378681890     
 GROUPROTATION> Rotating group CH2CH32 by    -132.8052730174847     
 GROUPROTATION> Rotating group O2CH2CH3 by    -86.84685899915816     
Qu       3096 E=      -85.1986734123 steps=  286 RMS= 0.66574E-04 Markov E=    -86.43041946     t=      428.3
 GROUPROTATION> Rotating group NH2 by     76.72647441994202     
 GROUPROTATION> Rotating group CH2CH32 by    -137.7918154165327     
Qu       3097 E=      -86.5761574083 steps=  232 RMS= 0.98671E-04 Markov E=    -86.43041946     t=      428.4
 GROUPROTATION> Rotating group COO by    -64.10976326391520     
 GROUPROTATION> Rotating group NH2 by    -59.86111189710493     
Qu       3098 E=      -87.1826351900 steps=  251 RMS= 0.21827E-04 Markov E=    -86.57615741     t=      428.6
 GROUPROTATION> Rotating group COO by     151.1430472397844     
 GROUPROTATION> Rotating group NH2 by     124.9253831845124     
 GROUPROTATION> Rotating group CH2CH32 by    -172.2053674376821     
Qu       3099 E=      -83.3672368051 steps=  255 RMS= 0.56738E-04 Markov E=    -87.18263519     t=      428.7
 GROUPROTATION> Rotating group NH2 by    -62.42978443643288     
 GROUPROTATION> Rotating group AMIDE by     83.27608284248046     
 GROUPROTATION> Rotating group CH2CH31 by    -94.32325930992596     
 GROUPROTATION> Rotating group CH2CH32 by    -88.17949390916978     
Qu       3100 E=      -85.0553626698 steps=  224 RMS= 0.72329E-04 Markov E=    -87.18263519     t=      428.8
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    -1.939247305981686     
 GROUPROTATION> Rotating group CH2CH31 by     139.1481396659964     
Qu       3101 E=      -82.9090422414 steps=  244 RMS= 0.96950E-04 Markov E=    -85.05536267     t=      429.0
 GROUPROTATION> Rotating group COO by     128.0898668521017     
 GROUPROTATION> Rotating group AMIDE by     9.923206788804739     
 GROUPROTATION> Rotating group CH2CH31 by     78.58479358995666     
 GROUPROTATION> Rotating group O2CH2CH3 by    -160.6535958376688     
Qu       3102 E=      -83.1079857485 steps=  304 RMS= 0.98935E-04 Markov E=    -82.90904224     t=      429.2
 GROUPROTATION> Rotating group COO by     171.3797410476430     
 GROUPROTATION> Rotating group AMIDE by     66.28173124023357     
Qu       3103 E=      -83.1095576377 steps=  250 RMS= 0.53610E-04 Markov E=    -83.10798575     t=      429.3
 GROUPROTATION> Rotating group COO by     72.99196901572775     
 GROUPROTATION> Rotating group NH2 by    -7.411032840196592     
 GROUPROTATION> Rotating group CH2CH31 by     92.70762228596055     
 GROUPROTATION> Rotating group O2CH2CH3 by     52.59852861005518     
Qu       3104 E=      -83.6765528573 steps=  302 RMS= 0.74046E-04 Markov E=    -83.10955764     t=      429.5
 GROUPROTATION> Rotating group COO by    -83.52242927007494     
 GROUPROTATION> Rotating group NH2 by    -48.99662750584117     
Qu       3105 E=      -83.6765528538 steps=  220 RMS= 0.50247E-04 Markov E=    -83.67655286     t=      429.6
 GROUPROTATION> Rotating group CH2CH31 by    -99.74019545489197     
 GROUPROTATION> Rotating group CH2CH32 by     96.32978916891044     
Qu       3106 E=      -84.1739167975 steps=  253 RMS= 0.61464E-04 Markov E=    -83.67655285     t=      429.8
 GROUPROTATION> Rotating group COO by     167.0818132146408     
 GROUPROTATION> Rotating group NH2 by     171.3416150518645     
 GROUPROTATION> Rotating group CH2CH31 by    -93.18134878769327     
Qu       3107 E=      -83.8090623471 steps=  262 RMS= 0.59793E-04 Markov E=    -84.17391680     t=      429.9
 GROUPROTATION> Rotating group CH2CH31 by    -5.478341004754590     
Qu       3108 E=      -84.1739167445 steps=  197 RMS= 0.91877E-04 Markov E=    -84.17391680     t=      430.0
 GROUPROTATION> Rotating group COO by     22.65226886883891     
 GROUPROTATION> Rotating group NH2 by     108.2741731241385     
 GROUPROTATION> Rotating group CH2CH32 by     147.7187114621550     
Qu       3109 E=      -83.9778860289 steps=  239 RMS= 0.52374E-04 Markov E=    -84.17391674     t=      430.2
 GROUPROTATION> Rotating group COO by     157.3631191305119     
 GROUPROTATION> Rotating group NH2 by     164.0806941419449     
 GROUPROTATION> Rotating group AMIDE by    -8.231172151809695     
 GROUPROTATION> Rotating group 2CH2CH3 by     154.1948300409077     
Qu       3110 E=      -82.4912520429 steps=  243 RMS= 0.49009E-04 Markov E=    -83.97788603     t=      430.3
 GROUPROTATION> Rotating group NH2 by    -127.0763172313684     
 GROUPROTATION> Rotating group AMIDE by     95.43447005061054     
 GROUPROTATION> Rotating group CH2CH32 by     3.745567776964318     
 GROUPROTATION> Rotating group 2CH2CH3 by    -166.4650024118277     
Qu       3111 E=      -79.2504342169 steps=  322 RMS= 0.72995E-04 Markov E=    -83.97788603     t=      430.5
 GROUPROTATION> Rotating group NH2 by    -99.78623978942464     
 GROUPROTATION> Rotating group CH2CH32 by     108.0375605364196     
 GROUPROTATION> Rotating group 2CH2CH3 by    -84.54035161518857     
Qu       3112 E=      -68.2384211150 steps=  206 RMS= 0.96136E-04 Markov E=    -83.97788603     t=      430.6
 GROUPROTATION> Rotating group NH2 by     128.0510504459988     
 GROUPROTATION> Rotating group CH2CH31 by    -87.55316376123629     
 GROUPROTATION> Rotating group O2CH2CH3 by    -60.90564793533262     
Qu       3113 E=      -85.6915734477 steps=  318 RMS= 0.66130E-04 Markov E=    -83.97788603     t=      430.8
 GROUPROTATION> Rotating group COO by    -113.8566087592925     
 GROUPROTATION> Rotating group O2CH2CH3 by    -12.28092261864887     
Qu       3114 E=      -85.6885670657 steps=  212 RMS= 0.63340E-04 Markov E=    -85.69157345     t=      430.9
 GROUPROTATION> Rotating group COO by     150.8132243289461     
 GROUPROTATION> Rotating group NH2 by    -62.78608983109458     
 GROUPROTATION> Rotating group AMIDE by     66.19263707612288     
 GROUPROTATION> Rotating group CH2CH31 by    -99.90767372414535     
 GROUPROTATION> Rotating group CH2CH32 by    -179.9313103836407     
 GROUPROTATION> Rotating group 2CH2CH3 by     84.51533393174330     
 GROUPROTATION> Rotating group O2CH2CH3 by    -93.63469098691728     
Qu       3115 E=      -83.7097315099 steps=  364 RMS= 0.74052E-04 Markov E=    -85.68856707     t=      431.1
 GROUPROTATION> Rotating group NH2 by     135.8386256901186     
 GROUPROTATION> Rotating group CH2CH31 by    -97.37283526213304     
Qu       3116 E=      -83.2963782475 steps=  239 RMS= 0.43426E-04 Markov E=    -85.68856707     t=      431.2
 GROUPROTATION> Rotating group NH2 by     86.73409510831230     
 GROUPROTATION> Rotating group AMIDE by     84.04265587886444     
 GROUPROTATION> Rotating group CH2CH31 by     153.5472624462402     
 GROUPROTATION> Rotating group CH2CH32 by     135.9808156433369     
Qu       3117 E=      -83.2342594627 steps=  264 RMS= 0.49767E-04 Markov E=    -83.29637825     t=      431.4
 GROUPROTATION> Rotating group COO by     117.6492957791685     
Qu       3118 E=      -83.2354207899 steps=  211 RMS= 0.94390E-04 Markov E=    -83.23425946     t=      431.5
 GROUPROTATION> Rotating group COO by     127.4626809089080     
 GROUPROTATION> Rotating group NH2 by     30.56851474301251     
 GROUPROTATION> Rotating group AMIDE by    -164.0585382545618     
 GROUPROTATION> Rotating group CH2CH31 by     146.9949916717023     
Qu       3119 E=      -83.5886124927 steps=  213 RMS= 0.86971E-04 Markov E=    -83.23542079     t=      431.6
 GROUPROTATION> Rotating group COO by    -158.6264123004210     
 GROUPROTATION> Rotating group NH2 by    -136.2519071463624     
 GROUPROTATION> Rotating group CH2CH31 by     121.0793397466125     
 GROUPROTATION> Rotating group CH2CH32 by     133.1027014220415     
 GROUPROTATION> Rotating group 2CH2CH3 by    -9.434492410499669     
Qu       3120 E=      -83.2553156225 steps=  213 RMS= 0.37893E-04 Markov E=    -83.58861249     t=      431.7
 GROUPROTATION> Rotating group NH2 by     55.87576722117309     
 GROUPROTATION> Rotating group CH2CH31 by     53.66202293445844     
Qu       3121 E=      -83.2553155251 steps=  218 RMS= 0.60621E-04 Markov E=    -83.25531562     t=      431.9
 GROUPROTATION> Rotating group NH2 by    -65.28837122937226     
 GROUPROTATION> Rotating group CH2CH31 by    -85.40314507383569     
 GROUPROTATION> Rotating group O2CH2CH3 by    -165.8352483464127     
Qu       3122 E=      -84.3346068776 steps=  333 RMS= 0.43982E-04 Markov E=    -83.25531553     t=      432.1
 GROUPROTATION> Rotating group COO by    -152.4034702102890     
 GROUPROTATION> Rotating group NH2 by     100.0840807317409     
 GROUPROTATION> Rotating group AMIDE by    -17.38931541983202     
 GROUPROTATION> Rotating group 2CH2CH3 by     71.36806462010627     
Qu       3123 E=      -83.5629064049 steps=  305 RMS= 0.48059E-04 Markov E=    -84.33460688     t=      432.2
 GROUPROTATION> Rotating group 2CH2CH3 by     82.52733685730897     
Qu       3124 E=      -82.4971708898 steps=  280 RMS= 0.84660E-04 Markov E=    -83.56290640     t=      432.4
 GROUPROTATION> Rotating group COO by     13.34212803954133     
 GROUPROTATION> Rotating group AMIDE by    -113.5131793267791     
Qu       3125 E=      -84.6874347487 steps=  243 RMS= 0.91120E-04 Markov E=    -82.49717089     t=      432.5
 GROUPROTATION> Rotating group COO by     18.83314358778482     
 GROUPROTATION> Rotating group CH2CH32 by     25.72605121510643     
Qu       3126 E=      -84.6874345234 steps=  219 RMS= 0.93090E-04 Markov E=    -84.68743475     t=      432.7
 GROUPROTATION> Rotating group COO by     155.2172727083057     
 GROUPROTATION> Rotating group NH2 by    -34.65481807041450     
 GROUPROTATION> Rotating group AMIDE by     175.6398979907156     
Qu       3127 E=      -82.4986891689 steps=  213 RMS= 0.42139E-04 Markov E=    -84.68743452     t=      432.8
 GROUPROTATION> Rotating group COO by    -83.09872355775346     
 GROUPROTATION> Rotating group NH2 by     114.1604380198303     
 GROUPROTATION> Rotating group AMIDE by    -27.70733799988070     
 GROUPROTATION> Rotating group CH2CH31 by    -34.37907354006528     
 GROUPROTATION> Rotating group CH2CH32 by     87.18701933147453     
 GROUPROTATION> Rotating group 2CH2CH3 by    -84.06845478776232     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.65250126518635     
Qu       3128 E=      -84.0291428801 steps=  379 RMS= 0.86156E-04 Markov E=    -84.68743452     t=      433.0
 GROUPROTATION> Rotating group COO by     152.7867029540961     
 GROUPROTATION> Rotating group NH2 by     152.2843737032765     
 GROUPROTATION> Rotating group AMIDE by    -146.1603401375940     
Qu       3129 E=      -83.4638084892 steps=  217 RMS= 0.99387E-04 Markov E=    -84.68743452     t=      433.1
 GROUPROTATION> Rotating group NH2 by     7.473288290547072     
 GROUPROTATION> Rotating group CH2CH32 by     3.994374221843540     
 GROUPROTATION> Rotating group 2CH2CH3 by     52.39359377423250     
Qu       3130 E=      -83.0492332922 steps=  242 RMS= 0.74009E-04 Markov E=    -84.68743452     t=      433.3
 GROUPROTATION> Rotating group COO by    -137.2976788025510     
 GROUPROTATION> Rotating group NH2 by    -19.80921745723913     
 GROUPROTATION> Rotating group CH2CH31 by    -67.66855989657884     
 GROUPROTATION> Rotating group CH2CH32 by    -9.323265226689756     
 GROUPROTATION> Rotating group 2CH2CH3 by    -21.33031365484031     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.6830550528100     
Qu       3131 E=      -82.2889930055 steps=  293 RMS= 0.76215E-04 Markov E=    -83.04923329     t=      433.4
 GROUPROTATION> Rotating group COO by    -151.5841985366018     
 GROUPROTATION> Rotating group NH2 by     173.5695653236700     
Qu       3132 E=      -84.0863168774 steps=  203 RMS= 0.76193E-04 Markov E=    -83.04923329     t=      433.5
 GROUPROTATION> Rotating group COO by    -74.51033205062903     
 GROUPROTATION> Rotating group CH2CH31 by    -38.59651758787538     
Qu       3133 E=      -84.0863179044 steps=  238 RMS= 0.45521E-04 Markov E=    -84.08631688     t=      433.7
 GROUPROTATION> Rotating group COO by    -22.61198815505419     
 GROUPROTATION> Rotating group AMIDE by    -2.199819803673044     
 GROUPROTATION> Rotating group CH2CH31 by     150.0997530184167     
 GROUPROTATION> Rotating group CH2CH32 by     141.7092567360788     
 GROUPROTATION> Rotating group O2CH2CH3 by     28.95645573024439     
Qu       3134 E=      -86.7968874608 steps=  296 RMS= 0.40267E-04 Markov E=    -84.08631790     t=      433.8
 GROUPROTATION> Rotating group NH2 by     32.65207540163782     
 GROUPROTATION> Rotating group CH2CH31 by    -65.55496179398722     
 GROUPROTATION> Rotating group CH2CH32 by     48.30343878023772     
 GROUPROTATION> Rotating group 2CH2CH3 by     50.15159899910952     
Qu       3135 E=      -85.3717185033 steps=  252 RMS= 0.98290E-04 Markov E=    -86.79688746     t=      434.0
 GROUPROTATION> Rotating group COO by     39.32356214261971     
 GROUPROTATION> Rotating group CH2CH32 by    -112.2870338242015     
 GROUPROTATION> Rotating group O2CH2CH3 by     129.8393614571629     
Qu       3136 E=      -80.7871173791 steps=  252 RMS= 0.86546E-04 Markov E=    -85.37171850     t=      434.1
 GROUPROTATION> Rotating group COO by    -42.63045212718943     
 GROUPROTATION> Rotating group NH2 by     13.89418827601471     
 GROUPROTATION> Rotating group CH2CH31 by     59.82344182445541     
Qu       3137 E=      -86.7968874590 steps=  278 RMS= 0.79813E-04 Markov E=    -85.37171850     t=      434.3
 GROUPROTATION> Rotating group COO by     40.33151392360450     
 GROUPROTATION> Rotating group AMIDE by    -157.7206944084976     
 GROUPROTATION> Rotating group CH2CH32 by     105.3242089772415     
 GROUPROTATION> Rotating group O2CH2CH3 by     98.21701997383846     
Qu       3138 E=      -80.6906894393 steps=  284 RMS= 0.39348E-04 Markov E=    -86.79688746     t=      434.4
 GROUPROTATION> Rotating group COO by     26.23489078671991     
 GROUPROTATION> Rotating group NH2 by     50.48588670721318     
Qu       3139 E=      -86.7968874178 steps=  218 RMS= 0.50756E-04 Markov E=    -86.79688746     t=      434.6
 GROUPROTATION> Rotating group NH2 by     98.64407660122271     
 GROUPROTATION> Rotating group AMIDE by     130.4715601718793     
Qu       3140 E=      -84.4365203024 steps=  255 RMS= 0.90815E-04 Markov E=    -86.79688742     t=      434.7
 GROUPROTATION> Rotating group COO by    -169.1079056135706     
 GROUPROTATION> Rotating group CH2CH32 by     130.6582939610016     
 GROUPROTATION> Rotating group 2CH2CH3 by    -163.2091676185414     
Qu       3141 E=      -81.6560653690 steps=  311 RMS= 0.79285E-04 Markov E=    -84.43652030     t=      434.9
 GROUPROTATION> Rotating group COO by     27.17770090289735     
 GROUPROTATION> Rotating group AMIDE by     113.6754743813386     
 GROUPROTATION> Rotating group CH2CH32 by    -4.155157105919336     
Qu       3142 E=      -86.0619499986 steps=  226 RMS= 0.79712E-04 Markov E=    -84.43652030     t=      435.0
 GROUPROTATION> Rotating group AMIDE by     146.7626881716065     
 GROUPROTATION> Rotating group CH2CH32 by     148.7460263119402     
 GROUPROTATION> Rotating group O2CH2CH3 by     131.2529288548014     
Qu       3143 E=      -82.0172314690 steps=  244 RMS= 0.36090E-04 Markov E=    -86.06195000     t=      435.2
 GROUPROTATION> Rotating group COO by    -65.93153459593988     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.9186180907085     
 GROUPROTATION> Rotating group O2CH2CH3 by    -113.7061941170963     
Qu       3144 E=      -84.1244975975 steps=  277 RMS= 0.49844E-04 Markov E=    -86.06195000     t=      435.3
 GROUPROTATION> Rotating group NH2 by     46.43148652442101     
 GROUPROTATION> Rotating group CH2CH32 by     152.8992426685707     
Qu       3145 E=      -85.0988671274 steps=  232 RMS= 0.84522E-04 Markov E=    -86.06195000     t=      435.4
 GROUPROTATION> Rotating group NH2 by     116.5246104596211     
 GROUPROTATION> Rotating group CH2CH32 by    -103.7810937868409     
Qu       3146 E=      -85.4332090611 steps=  213 RMS= 0.28007E-04 Markov E=    -86.06195000     t=      435.6
 GROUPROTATION> Rotating group COO by     174.9986425081138     
 GROUPROTATION> Rotating group NH2 by    -25.13633861541701     
 GROUPROTATION> Rotating group AMIDE by    -177.8665183738887     
 GROUPROTATION> Rotating group 2CH2CH3 by    -14.45842719391220     
Qu       3147 E=      -84.4353371737 steps=  214 RMS= 0.90834E-04 Markov E=    -86.06195000     t=      435.7
 GROUPROTATION> Rotating group NH2 by     68.77288991646246     
 GROUPROTATION> Rotating group AMIDE by    -83.07376168579502     
 GROUPROTATION> Rotating group CH2CH31 by     169.7153958088472     
 GROUPROTATION> Rotating group O2CH2CH3 by     84.50954946373739     
Qu       3148 E=      -83.2074435341 steps=  313 RMS= 0.57811E-04 Markov E=    -86.06195000     t=      435.9
 GROUPROTATION> Rotating group COO by    -140.3437114951651     
 GROUPROTATION> Rotating group NH2 by    -64.53134668138732     
 GROUPROTATION> Rotating group AMIDE by     109.6056886501020     
 GROUPROTATION> Rotating group CH2CH32 by    -63.38766027337653     
 GROUPROTATION> Rotating group 2CH2CH3 by     1.358146186462079     
Qu       3149 E=      -84.3418646613 steps=  281 RMS= 0.33249E-04 Markov E=    -86.06195000     t=      436.0
 GROUPROTATION> Rotating group COO by     39.97464806552749     
 GROUPROTATION> Rotating group CH2CH32 by     122.1054793223931     
Qu       3150 E=      -85.0988670393 steps=  214 RMS= 0.76507E-04 Markov E=    -86.06195000     t=      436.1
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 CH2CH32 by    -85.31165731446268     
 GROUPROTATION> Rotating group O2CH2CH3 by     147.0573549752895     
Qu       3151 E=      -83.5825549194 steps=  230 RMS= 0.98937E-04 Markov E=    -86.06195000     t=      436.3
Qu       3152 E=      -86.0619499986 steps=    0 RMS= 0.79712E-04 Markov E=    -86.06195000     t=      436.3
 GROUPROTATION> Rotating group COO by    6.5738921669638017E-002
 GROUPROTATION> Rotating group AMIDE by    -108.0878730065272     
Qu       3153 E=      -84.4365204199 steps=  239 RMS= 0.34992E-04 Markov E=    -86.06195000     t=      436.4
 GROUPROTATION> Rotating group NH2 by    -146.9076522360319     
 GROUPROTATION> Rotating group CH2CH31 by     9.986717492887776     
 GROUPROTATION> Rotating group O2CH2CH3 by    -86.22179982868658     
Qu       3154 E=      -83.7849353111 steps=  243 RMS= 0.58087E-04 Markov E=    -84.43652042     t=      436.5
 GROUPROTATION> Rotating group CH2CH31 by    -64.30848026272562     
 GROUPROTATION> Rotating group CH2CH32 by    -92.94287058683295     
 GROUPROTATION> Rotating group O2CH2CH3 by    -84.10565486072436     
Qu       3155 E=      -80.4630632508 steps=  230 RMS= 0.80635E-04 Markov E=    -83.78493531     t=      436.7
 GROUPROTATION> Rotating group NH2 by    -61.47553583550375     
 GROUPROTATION> Rotating group CH2CH32 by    -125.0842931098639     
 GROUPROTATION> Rotating group O2CH2CH3 by     27.59741270325659     
Qu       3156 E=      -83.6649934813 steps=  211 RMS= 0.92273E-04 Markov E=    -83.78493531     t=      436.8
 GROUPROTATION> Rotating group AMIDE by     76.30601752709607     
 GROUPROTATION> Rotating group CH2CH31 by     161.2158826376269     
 GROUPROTATION> Rotating group CH2CH32 by     52.59796989231399     
 GROUPROTATION> Rotating group 2CH2CH3 by    -57.91914245522324     
Qu       3157 E=      -84.5699503888 steps=  293 RMS= 0.92644E-04 Markov E=    -83.66499348     t=      436.9
 GROUPROTATION> Rotating group NH2 by    -91.45736107223799     
 GROUPROTATION> Rotating group AMIDE by     53.67133429230005     
 GROUPROTATION> Rotating group 2CH2CH3 by     25.88096759428110     
Qu       3158 E=      -83.5779695601 steps=  235 RMS= 0.80271E-04 Markov E=    -84.56995039     t=      437.1
 GROUPROTATION> Rotating group COO by    0.8077777667370256     
 GROUPROTATION> Rotating group NH2 by    -152.3412238040106     
Qu       3159 E=      -83.5779693973 steps=  201 RMS= 0.73593E-04 Markov E=    -84.56995039     t=      437.2
 GROUPROTATION> Rotating group NH2 by    -122.6250854159881     
 GROUPROTATION> Rotating group AMIDE by     166.9829669724791     
 GROUPROTATION> Rotating group O2CH2CH3 by    -2.837964199772445     
Qu       3160 E=      -85.4385927457 steps=  222 RMS= 0.18319E-04 Markov E=    -84.56995039     t=      437.3
 GROUPROTATION> Rotating group COO by    -134.5883313454015     
 GROUPROTATION> Rotating group NH2 by    -123.0212547695742     
 GROUPROTATION> Rotating group CH2CH32 by    -107.0602309474317     
Qu       3161 E=      -86.6134929133 steps=  207 RMS= 0.85080E-04 Markov E=    -85.43859275     t=      437.4
 GROUPROTATION> Rotating group COO by    -79.53340390019403     
 GROUPROTATION> Rotating group CH2CH32 by     133.7517242394420     
Qu       3162 E=      -85.9152956971 steps=  228 RMS= 0.19242E-04 Markov E=    -86.61349291     t=      437.6
 GROUPROTATION> Rotating group COO by    -117.7771117081729     
 GROUPROTATION> Rotating group NH2 by     3.397068617089563     
 GROUPROTATION> Rotating group AMIDE by    -65.03698148086139     
 GROUPROTATION> Rotating group CH2CH31 by     25.90788398890721     
Qu       3163 E=      -85.9175598050 steps=  254 RMS= 0.38935E-04 Markov E=    -85.91529570     t=      437.7
 GROUPROTATION> Rotating group COO by    -137.6369205540004     
 GROUPROTATION> Rotating group NH2 by    -115.5058319230892     
 GROUPROTATION> Rotating group CH2CH31 by     135.2148068084530     
 GROUPROTATION> Rotating group 2CH2CH3 by     23.48984308054106     
 GROUPROTATION> Rotating group O2CH2CH3 by    -129.3869055565415     
Qu       3164 E=      -83.2426275418 steps=  218 RMS= 0.38442E-04 Markov E=    -85.91755980     t=      437.8
 GROUPROTATION> Rotating group NH2 by     116.6739043618997     
 GROUPROTATION> Rotating group CH2CH31 by    -100.6294563926334     
 GROUPROTATION> Rotating group O2CH2CH3 by     122.2167720304143     
Qu       3165 E=      -85.4332090628 steps=  330 RMS= 0.85369E-04 Markov E=    -85.91755980     t=      438.0
Qu       3166 E=      -85.4332090628 steps=    0 RMS= 0.85369E-04 Markov E=    -85.43320906     t=      438.0
 GROUPROTATION> Rotating group CH2CH32 by     125.0854636558044     
Qu       3167 E=      -85.7389513862 steps=  208 RMS= 0.45754E-04 Markov E=    -85.43320906     t=      438.1
 GROUPROTATION> Rotating group AMIDE by    -158.7225248770124     
 GROUPROTATION> Rotating group CH2CH32 by    -151.6901688284710     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.2012196713124     
Qu       3168 E=      -79.3800784547 steps=  227 RMS= 0.74159E-04 Markov E=    -85.73895139     t=      438.2
 GROUPROTATION> Rotating group COO by    -79.08877660347383     
 GROUPROTATION> Rotating group NH2 by     18.83196055789169     
 GROUPROTATION> Rotating group AMIDE by    -58.86776655734977     
Qu       3169 E=      -85.7389514797 steps=  249 RMS= 0.65591E-04 Markov E=    -85.73895139     t=      438.4
 GROUPROTATION> Rotating group COO by     161.8011374058644     
 GROUPROTATION> Rotating group NH2 by    -89.61298855288324     
 GROUPROTATION> Rotating group CH2CH31 by     126.9088963377023     
 GROUPROTATION> Rotating group CH2CH32 by    -35.70736892340378     
Qu       3170 E=      -82.7600318532 steps=  236 RMS= 0.49381E-04 Markov E=    -85.73895148     t=      438.5
 GROUPROTATION> Rotating group COO by     50.41418901013819     
 GROUPROTATION> Rotating group NH2 by     160.7214163406614     
 GROUPROTATION> Rotating group CH2CH31 by     92.49755426957871     
 GROUPROTATION> Rotating group 2CH2CH3 by     6.276096767813391     
Qu       3171 E=      -83.2354214872 steps=  245 RMS= 0.75939E-04 Markov E=    -85.73895148     t=      438.7
 GROUPROTATION> Rotating group COO by    -99.15205816117013     
 GROUPROTATION> Rotating group NH2 by    -34.06148998776032     
 GROUPROTATION> Rotating group AMIDE by     168.7998202447505     
 GROUPROTATION> Rotating group 2CH2CH3 by     35.25198892367687     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.05539381465198     
Qu       3172 E=      -81.4591840728 steps=  278 RMS= 0.70000E-04 Markov E=    -85.73895148     t=      438.8
 GROUPROTATION> Rotating group COO by     71.79488642444032     
 GROUPROTATION> Rotating group AMIDE by     34.30116953199030     
 GROUPROTATION> Rotating group CH2CH32 by     163.6347049564436     
 GROUPROTATION> Rotating group 2CH2CH3 by     149.3736288962820     
Qu       3173 E=      -82.7409368679 steps=  258 RMS= 0.71679E-04 Markov E=    -85.73895148     t=      439.0
 GROUPROTATION> Rotating group COO by     11.46592607045269     
 GROUPROTATION> Rotating group NH2 by    -165.8912589431203     
 GROUPROTATION> Rotating group AMIDE by     159.3335883683029     
 GROUPROTATION> Rotating group CH2CH31 by     75.11511818799983     
 GROUPROTATION> Rotating group 2CH2CH3 by   -5.7014453431225576E-002
Qu       3174 E=      -80.8667874254 steps=  225 RMS= 0.22235E-04 Markov E=    -85.73895148     t=      439.1
 GROUPROTATION> Rotating group COO by    -31.00679001720194     
 GROUPROTATION> Rotating group NH2 by    -34.06061452503413     
 GROUPROTATION> Rotating group CH2CH31 by     11.88337672646282     
Qu       3175 E=      -85.7389514779 steps=  215 RMS= 0.26369E-04 Markov E=    -85.73895148     t=      439.2
 GROUPROTATION> Rotating group NH2 by     31.98609688611273     
 GROUPROTATION> Rotating group CH2CH32 by     151.2364294308241     
 GROUPROTATION> Rotating group O2CH2CH3 by     112.8906808593330     
Qu       3176 E=      -84.6125319783 steps=  259 RMS= 0.69700E-04 Markov E=    -85.73895148     t=      439.3
 GROUPROTATION> Rotating group COO by    -167.3825046817858     
 GROUPROTATION> Rotating group NH2 by     70.72718151577497     
Qu       3177 E=      -86.7951641850 steps=  193 RMS= 0.71400E-04 Markov E=    -85.73895148     t=      439.5
 GROUPROTATION> Rotating group COO by     109.6519105168641     
 GROUPROTATION> Rotating group CH2CH31 by    -125.2255106315962     
 GROUPROTATION> Rotating group CH2CH32 by    -171.0003323455429     
 GROUPROTATION> Rotating group O2CH2CH3 by     96.75993620369356     
Qu       3178 E=      -83.4053846841 steps=  287 RMS= 0.65921E-04 Markov E=    -86.79516419     t=      439.6
 GROUPROTATION> Rotating group COO by    -150.1341074767345     
 GROUPROTATION> Rotating group NH2 by    -96.06101938417680     
 GROUPROTATION> Rotating group 2CH2CH3 by     50.77556542004465     
 GROUPROTATION> Rotating group O2CH2CH3 by    -92.83328080005954     
Qu       3179 E=      -85.7389514792 steps=  288 RMS= 0.79814E-04 Markov E=    -86.79516419     t=      439.8
 GROUPROTATION> Rotating group COO by    -123.5434209551627     
 GROUPROTATION> Rotating group NH2 by    -124.8819774994651     
 GROUPROTATION> Rotating group CH2CH31 by     64.45049235863782     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.4874816114582     
Qu       3180 E=      -80.6990125732 steps=  291 RMS= 0.50816E-04 Markov E=    -86.79516419     t=      439.9
 GROUPROTATION> Rotating group NH2 by    -113.4452052410722     
 GROUPROTATION> Rotating group AMIDE by    -163.7506630707482     
Qu       3181 E=      -83.6630179919 steps=  214 RMS= 0.15295E-04 Markov E=    -86.79516419     t=      440.1
 GROUPROTATION> Rotating group COO by    -71.39756753214259     
 GROUPROTATION> Rotating group NH2 by    -64.31787066714503     
 GROUPROTATION> Rotating group CH2CH31 by     124.3655628847989     
 GROUPROTATION> Rotating group CH2CH32 by    -36.35230711305069     
 GROUPROTATION> Rotating group 2CH2CH3 by     19.11877384967609     
Qu       3182 E=      -82.3010320065 steps=  271 RMS= 0.66353E-04 Markov E=    -86.79516419     t=      440.2
 GROUPROTATION> Rotating group COO by     17.81637863414893     
 GROUPROTATION> Rotating group CH2CH31 by     28.90770224894884     
Qu       3183 E=      -86.7951644090 steps=  223 RMS= 0.60911E-04 Markov E=    -86.79516419     t=      440.3
 GROUPROTATION> Rotating group CH2CH32 by     9.551439960090180     
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.28537222976090     
Qu       3184 E=      -86.7951644090 steps=  282 RMS= 0.36903E-04 Markov E=    -86.79516441     t=      440.5
 GROUPROTATION> Rotating group COO by     106.7833516770685     
 GROUPROTATION> Rotating group AMIDE by     86.04849297117548     
 GROUPROTATION> Rotating group CH2CH31 by    -103.4254202798216     
 GROUPROTATION> Rotating group CH2CH32 by    -123.8099328847187     
 GROUPROTATION> Rotating group 2CH2CH3 by    -74.73482706584107     
Qu       3185 E=      -84.0237018495 steps=  294 RMS= 0.90565E-04 Markov E=    -86.79516441     t=      440.7
 GROUPROTATION> Rotating group COO by    -144.2177099231253     
 GROUPROTATION> Rotating group CH2CH31 by     134.6794117423829     
 GROUPROTATION> Rotating group CH2CH32 by    -144.4546044097812     
Qu       3186 E=      -85.5972500367 steps=  233 RMS= 0.92010E-04 Markov E=    -86.79516441     t=      440.8
 GROUPROTATION> Rotating group NH2 by     26.12246896713071     
 GROUPROTATION> Rotating group CH2CH31 by    -24.58464971214463     
 GROUPROTATION> Rotating group CH2CH32 by    -10.59724851547594     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.5749402550519     
Qu       3187 E=      -84.7379935157 steps=  250 RMS= 0.55587E-04 Markov E=    -85.59725004     t=      440.9
 GROUPROTATION> Rotating group COO by     77.52495326891264     
 GROUPROTATION> Rotating group NH2 by    -3.481673308112527     
 GROUPROTATION> Rotating group CH2CH31 by    -140.7893419903243     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.41860416951403     
Qu       3188 E=      -85.8660144861 steps=  262 RMS= 0.50908E-04 Markov E=    -85.59725004     t=      441.1
 GROUPROTATION> Rotating group NH2 by     161.9871007678081     
Qu       3189 E=      -85.1756365898 steps=  218 RMS= 0.77137E-04 Markov E=    -85.86601449     t=      441.2
 GROUPROTATION> Rotating group CH2CH32 by     51.52764051217561     
Qu       3190 E=      -85.7309918361 steps=  268 RMS= 0.81466E-04 Markov E=    -85.17563659     t=      441.4
 GROUPROTATION> Rotating group NH2 by    -171.4087858421666     
 GROUPROTATION> Rotating group CH2CH31 by     111.1207549545993     
Qu       3191 E=      -85.5972500406 steps=  236 RMS= 0.62827E-04 Markov E=    -85.73099184     t=      441.5
 GROUPROTATION> Rotating group COO by     142.5489829890739     
 GROUPROTATION> Rotating group NH2 by     111.6865305890098     
Qu       3192 E=      -85.1178840762 steps=  207 RMS= 0.67931E-04 Markov E=    -85.59725004     t=      441.6
 GROUPROTATION> Rotating group COO by     65.32683462603123     
 GROUPROTATION> Rotating group AMIDE by     171.2674611401455     
 GROUPROTATION> Rotating group CH2CH31 by    -130.7272389954712     
 GROUPROTATION> Rotating group 2CH2CH3 by    -56.09986095151133     
 GROUPROTATION> Rotating group O2CH2CH3 by     86.86313114151680     
Qu       3193 E=      -84.1737530060 steps=  349 RMS= 0.94098E-04 Markov E=    -85.11788408     t=      441.8
 GROUPROTATION> Rotating group COO by    -72.41991205954183     
 GROUPROTATION> Rotating group CH2CH31 by     172.2861982741183     
 GROUPROTATION> Rotating group 2CH2CH3 by     92.39444520625511     
Qu       3194 E=      -80.0280939879 steps=  237 RMS= 0.38781E-04 Markov E=    -84.17375301     t=      441.9
 GROUPROTATION> Rotating group COO by    -118.8317774948949     
 GROUPROTATION> Rotating group NH2 by     107.1734173570402     
 GROUPROTATION> Rotating group CH2CH31 by    -80.95417911050312     
 GROUPROTATION> Rotating group 2CH2CH3 by    -150.5702160957327     
Qu       3195 E=      -76.8089070764 steps=  273 RMS= 0.36863E-04 Markov E=    -84.17375301     t=      442.1
 GROUPROTATION> Rotating group COO by    -77.40659074569659     
 GROUPROTATION> Rotating group NH2 by    -117.4429869564171     
 GROUPROTATION> Rotating group AMIDE by    -20.81006765932602     
 GROUPROTATION> Rotating group CH2CH32 by     135.8251723398751     
 GROUPROTATION> Rotating group 2CH2CH3 by    -138.7586236840147     
Qu       3196 E=      -82.6009622911 steps=  267 RMS= 0.92465E-04 Markov E=    -84.17375301     t=      442.3
 GROUPROTATION> Rotating group COO by     93.95204177603854     
 GROUPROTATION> Rotating group NH2 by     153.5443207997618     
 GROUPROTATION> Rotating group AMIDE by    -20.28054111892136     
 GROUPROTATION> Rotating group CH2CH31 by    -71.09355442844503     
 GROUPROTATION> Rotating group 2CH2CH3 by    -22.17545919983147     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.28038310304386     
Qu       3197 E=      -83.8061164880 steps=  256 RMS= 0.47717E-04 Markov E=    -82.60096229     t=      442.4
 GROUPROTATION> Rotating group COO by     78.22233051536550     
 GROUPROTATION> Rotating group CH2CH31 by     74.18168606609282     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.4231445696294     
Qu       3198 E=      -78.9910174046 steps=  290 RMS= 0.78433E-04 Markov E=    -83.80611649     t=      442.6
 GROUPROTATION> Rotating group COO by     100.8912440639983     
 GROUPROTATION> Rotating group CH2CH32 by     51.29598707658726     
Qu       3199 E=      -83.8035061069 steps=  243 RMS= 0.38100E-04 Markov E=    -83.80611649     t=      442.7
 GROUPROTATION> Rotating group 2CH2CH3 by     39.99889139364834     
Qu       3200 E=      -83.8035058640 steps=  209 RMS= 0.96621E-04 Markov E=    -83.80350611     t=      442.8
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     55.12428773754448     
 GROUPROTATION> Rotating group AMIDE by     128.1833024512904     
Qu       3201 E=      -85.4764934781 steps=  243 RMS= 0.65433E-04 Markov E=    -83.80350586     t=      443.0
 GROUPROTATION> Rotating group COO by     96.47463817801639     
 GROUPROTATION> Rotating group NH2 by     7.863673714310372     
 GROUPROTATION> Rotating group AMIDE by    -172.6902291131629     
 GROUPROTATION> Rotating group CH2CH31 by    -177.1262096492835     
 GROUPROTATION> Rotating group CH2CH32 by    -96.40326753665929     
 GROUPROTATION> Rotating group O2CH2CH3 by    -62.97207897656808     
Qu       3202 E=      -84.3513904788 steps=  298 RMS= 0.39776E-04 Markov E=    -85.47649348     t=      443.2
 GROUPROTATION> Rotating group COO by    -53.08472786439232     
 GROUPROTATION> Rotating group NH2 by     69.24863356344612     
 GROUPROTATION> Rotating group AMIDE by    -142.9549691519800     
 GROUPROTATION> Rotating group CH2CH32 by     103.4456157908800     
 GROUPROTATION> Rotating group O2CH2CH3 by     116.3804020859850     
Qu       3203 E=      -82.3011808323 steps=  336 RMS= 0.83364E-04 Markov E=    -84.35139048     t=      443.4
 GROUPROTATION> Rotating group NH2 by     156.6086332878685     
Qu       3204 E=      -83.5779694646 steps=  209 RMS= 0.55823E-04 Markov E=    -84.35139048     t=      443.5
 GROUPROTATION> Rotating group COO by     22.97643494899962     
 GROUPROTATION> Rotating group AMIDE by    -41.96478275488760     
 GROUPROTATION> Rotating group 2CH2CH3 by    -65.46450230207321     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.86962462692476     
Qu       3205 E=      -84.3513904772 steps=  285 RMS= 0.83332E-04 Markov E=    -84.35139048     t=      443.6
 GROUPROTATION> Rotating group CH2CH32 by    -26.51179379783024     
Qu       3206 E=      -84.3513901773 steps=  207 RMS= 0.90862E-04 Markov E=    -84.35139048     t=      443.7
 GROUPROTATION> Rotating group COO by    -177.5208711198883     
 GROUPROTATION> Rotating group NH2 by     167.7211475219680     
 GROUPROTATION> Rotating group CH2CH32 by     12.21223271574314     
Qu       3207 E=      -83.5761487324 steps=  210 RMS= 0.43624E-04 Markov E=    -84.35139018     t=      443.9
 GROUPROTATION> Rotating group COO by     48.93622302821642     
 GROUPROTATION> Rotating group NH2 by     105.9287522108836     
Qu       3208 E=      -84.5674494255 steps=  214 RMS= 0.38049E-04 Markov E=    -83.57614873     t=      444.0
 GROUPROTATION> Rotating group COO by    -166.4862158777862     
 GROUPROTATION> Rotating group AMIDE by     21.24741188915145     
 GROUPROTATION> Rotating group O2CH2CH3 by    -64.25995269256471     
Qu       3209 E=      -84.5699503899 steps=  264 RMS= 0.51964E-04 Markov E=    -84.56744943     t=      444.1
 GROUPROTATION> Rotating group COO by    -16.12885287459461     
 GROUPROTATION> Rotating group NH2 by    -126.9822515359990     
 GROUPROTATION> Rotating group CH2CH32 by    -85.55839087321618     
Qu       3210 E=      -84.3144342100 steps=  205 RMS= 0.93908E-04 Markov E=    -84.56995039     t=      444.2
 GROUPROTATION> Rotating group NH2 by    -16.63348287364133     
 GROUPROTATION> Rotating group CH2CH31 by     10.71530905769825     
 GROUPROTATION> Rotating group O2CH2CH3 by    -156.2419253116358     
Qu       3211 E=      -81.2887786605 steps=  249 RMS= 0.82466E-04 Markov E=    -84.31443421     t=      444.4
 GROUPROTATION> Rotating group COO by     14.51584083403676     
 GROUPROTATION> Rotating group AMIDE by     110.5610061954813     
Qu       3212 E=      -86.1795592105 steps=  232 RMS= 0.53786E-04 Markov E=    -84.31443421     t=      444.5
 GROUPROTATION> Rotating group COO by    -162.9025011457376     
 GROUPROTATION> Rotating group O2CH2CH3 by    -108.4851206010809     
Qu       3213 E=      -84.2082577132 steps=  256 RMS= 0.54790E-04 Markov E=    -86.17955921     t=      444.7
 GROUPROTATION> Rotating group COO by    -32.09674586170571     
 GROUPROTATION> Rotating group NH2 by     103.6522641952485     
Qu       3214 E=      -87.2219907942 steps=  211 RMS= 0.55721E-04 Markov E=    -86.17955921     t=      444.8
 GROUPROTATION> Rotating group COO by     38.29182149036886     
 GROUPROTATION> Rotating group NH2 by     178.5253284168631     
Qu       3215 E=      -86.6129568429 steps=  249 RMS= 0.91057E-04 Markov E=    -87.22199079     t=      444.9
 GROUPROTATION> Rotating group NH2 by    -66.16257510487287     
 GROUPROTATION> Rotating group AMIDE by    -150.6969646788507     
 GROUPROTATION> Rotating group O2CH2CH3 by     155.7840437640365     
Qu       3216 E=      -82.2314478162 steps=  277 RMS= 0.91211E-04 Markov E=    -86.61295684     t=      445.1
 GROUPROTATION> Rotating group COO by     16.04689605316239     
 GROUPROTATION> Rotating group CH2CH31 by     126.9035784421589     
 GROUPROTATION> Rotating group CH2CH32 by     127.0699037296144     
 GROUPROTATION> Rotating group 2CH2CH3 by     116.5135434371008     
Qu       3217 E=      -83.7680206674 steps=  262 RMS= 0.83491E-04 Markov E=    -86.61295684     t=      445.2
 GROUPROTATION> Rotating group COO by    -168.6851495322151     
 GROUPROTATION> Rotating group NH2 by    -152.2960183719668     
 GROUPROTATION> Rotating group O2CH2CH3 by    -107.0703684783542     
Qu       3218 E=      -85.2350258599 steps=  260 RMS= 0.80449E-04 Markov E=    -86.61295684     t=      445.4
 GROUPROTATION> Rotating group COO by    -77.77392942598760     
 GROUPROTATION> Rotating group CH2CH32 by    -96.33461271613824     
 GROUPROTATION> Rotating group 2CH2CH3 by     83.89494195707159     
 GROUPROTATION> Rotating group O2CH2CH3 by     48.68576349995829     
Qu       3219 E=      -82.6770223688 steps=  243 RMS= 0.17381E-04 Markov E=    -86.61295684     t=      445.5
 GROUPROTATION> Rotating group COO by     117.1745536954901     
 GROUPROTATION> Rotating group CH2CH32 by     43.45342398530624     
Qu       3220 E=      -86.6134939072 steps=  235 RMS= 0.98457E-04 Markov E=    -86.61295684     t=      445.6
 GROUPROTATION> Rotating group COO by    -27.52589517208996     
 GROUPROTATION> Rotating group NH2 by     54.27941286903508     
 GROUPROTATION> Rotating group 2CH2CH3 by     21.43596234454083     
Qu       3221 E=      -86.6134939092 steps=  228 RMS= 0.42634E-04 Markov E=    -86.61349391     t=      445.8
 GROUPROTATION> Rotating group NH2 by    -75.02456019390651     
 GROUPROTATION> Rotating group CH2CH31 by     154.7085828464998     
 GROUPROTATION> Rotating group CH2CH32 by     142.8481896399882     
Qu       3222 E=      -84.4002117067 steps=  221 RMS= 0.53180E-04 Markov E=    -86.61349391     t=      445.9
 GROUPROTATION> Rotating group COO by     15.02772504603733     
 GROUPROTATION> Rotating group AMIDE by     73.14628497690229     
Qu       3223 E=      -86.6134939088 steps=  263 RMS= 0.50384E-04 Markov E=    -86.61349391     t=      446.0
 GROUPROTATION> Rotating group NH2 by    -89.28067947828427     
 GROUPROTATION> Rotating group AMIDE by     57.98917771090611     
 GROUPROTATION> Rotating group CH2CH32 by    -11.89572954949073     
Qu       3224 E=      -87.2220071599 steps=  252 RMS= 0.77201E-04 Markov E=    -86.61349391     t=      446.2
 GROUPROTATION> Rotating group AMIDE by     176.1783941071858     
 GROUPROTATION> Rotating group CH2CH31 by     157.3012126642306     
Qu       3225 E=      -84.5524494916 steps=  215 RMS= 0.94011E-04 Markov E=    -87.22200716     t=      446.3
 GROUPROTATION> Rotating group NH2 by    -69.92396189611449     
 GROUPROTATION> Rotating group AMIDE by    -56.27886492909677     
Qu       3226 E=      -87.2220077954 steps=  240 RMS= 0.80701E-04 Markov E=    -87.22200716     t=      446.4
 GROUPROTATION> Rotating group COO by     135.3079526982970     
 GROUPROTATION> Rotating group AMIDE by     49.84978641988233     
Qu       3227 E=      -87.2219907876 steps=  225 RMS= 0.51448E-04 Markov E=    -87.22200780     t=      446.5
 GROUPROTATION> Rotating group AMIDE by     140.8887526062746     
 GROUPROTATION> Rotating group 2CH2CH3 by    -109.6557438551141     
 GROUPROTATION> Rotating group O2CH2CH3 by    -13.57340348545957     
Qu       3228 E=      -80.1545637298 steps=  234 RMS= 0.74251E-04 Markov E=    -87.22199079     t=      446.7
 GROUPROTATION> Rotating group COO by    -52.32454979693168     
 GROUPROTATION> Rotating group NH2 by     84.33089177338159     
 GROUPROTATION> Rotating group AMIDE by    -35.83689705872961     
 GROUPROTATION> Rotating group CH2CH32 by    -122.8503155684909     
Qu       3229 E=      -83.4086644666 steps=  246 RMS= 0.44489E-04 Markov E=    -87.22199079     t=      446.8
 GROUPROTATION> Rotating group COO by    -97.58741285753055     
 GROUPROTATION> Rotating group NH2 by    -81.47759317109268     
Qu       3230 E=      -86.1803299785 steps=  218 RMS= 0.77202E-04 Markov E=    -87.22199079     t=      446.9
 GROUPROTATION> Rotating group NH2 by    -92.72105232093398     
 GROUPROTATION> Rotating group AMIDE by     155.4870121702848     
 GROUPROTATION> Rotating group CH2CH32 by    -170.2600329257701     
 GROUPROTATION> Rotating group O2CH2CH3 by    -134.8471326739871     
Qu       3231 E=      -79.6391994931 steps=  223 RMS= 0.78168E-04 Markov E=    -86.18032998     t=      447.1
 GROUPROTATION> Rotating group COO by    -88.42907753267502     
 GROUPROTATION> Rotating group NH2 by     165.5259970618344     
 GROUPROTATION> Rotating group CH2CH31 by     25.96607834693079     
 GROUPROTATION> Rotating group CH2CH32 by     77.55259562211546     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.87100788828506     
Qu       3232 E=      -86.4697259802 steps=  233 RMS= 0.94071E-04 Markov E=    -86.18032998     t=      447.2
 GROUPROTATION> Rotating group COO by    -9.529083989009184     
 GROUPROTATION> Rotating group NH2 by    -93.91237905414827     
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.88349901560943     
Qu       3233 E=      -85.4366525233 steps=  220 RMS= 0.34743E-04 Markov E=    -86.46972598     t=      447.3
 GROUPROTATION> Rotating group CH2CH31 by    -36.31530299011227     
 GROUPROTATION> Rotating group CH2CH32 by    -24.12269442364186     
 GROUPROTATION> Rotating group O2CH2CH3 by     37.51920243151602     
Qu       3234 E=      -86.4697260498 steps=  242 RMS= 0.42815E-04 Markov E=    -86.46972598     t=      447.4
 GROUPROTATION> Rotating group AMIDE by    -116.7322618998149     
 GROUPROTATION> Rotating group 2CH2CH3 by     146.4528286637932     
Qu       3235 E=      -83.4680267127 steps=  254 RMS= 0.57323E-04 Markov E=    -86.46972605     t=      447.6
 GROUPROTATION> Rotating group COO by    -9.286040109580780     
 GROUPROTATION> Rotating group NH2 by    -104.1438886459754     
 GROUPROTATION> Rotating group CH2CH32 by     113.5210941307823     
Qu       3236 E=      -82.9398735398 steps=  254 RMS= 0.41012E-04 Markov E=    -86.46972605     t=      447.7
 GROUPROTATION> Rotating group NH2 by     8.056805092857520     
 GROUPROTATION> Rotating group AMIDE by    -120.3187575434984     
 GROUPROTATION> Rotating group CH2CH31 by    -24.80697680623428     
Qu       3237 E=      -84.5674494552 steps=  230 RMS= 0.57030E-04 Markov E=    -86.46972605     t=      447.9
 GROUPROTATION> Rotating group COO by    -80.65384417989742     
 GROUPROTATION> Rotating group NH2 by    -76.34583842460518     
 GROUPROTATION> Rotating group AMIDE by     50.55898625271902     
 GROUPROTATION> Rotating group CH2CH31 by    -31.72777934556753     
 GROUPROTATION> Rotating group CH2CH32 by    -63.36623296162377     
Qu       3238 E=      -86.1803300565 steps=  277 RMS= 0.64396E-04 Markov E=    -86.46972605     t=      448.0
 GROUPROTATION> Rotating group COO by     123.2504569922777     
 GROUPROTATION> Rotating group NH2 by    -64.88594986246746     
 GROUPROTATION> Rotating group CH2CH31 by    -49.93742564702038     
 GROUPROTATION> Rotating group 2CH2CH3 by     77.19912484418566     
 GROUPROTATION> Rotating group O2CH2CH3 by     142.2531196900136     
Qu       3239 E=      -83.5348766014 steps=  287 RMS= 0.51730E-04 Markov E=    -86.18033006     t=      448.2
 GROUPROTATION> Rotating group COO by    -61.02132321104321     
Qu       3240 E=      -86.1803300519 steps=  227 RMS= 0.51263E-04 Markov E=    -86.18033006     t=      448.3
 GROUPROTATION> Rotating group COO by    -76.73858568885350     
Qu       3241 E=      -86.1803300463 steps=  232 RMS= 0.56205E-04 Markov E=    -86.18033005     t=      448.4
 GROUPROTATION> Rotating group COO by    -22.05517532091207     
 GROUPROTATION> Rotating group NH2 by     33.33015988345456     
 GROUPROTATION> Rotating group AMIDE by    -125.3557420103391     
 GROUPROTATION> Rotating group O2CH2CH3 by    -179.2962495184468     
Qu       3242 E=      -81.2941121762 steps=  286 RMS= 0.59725E-04 Markov E=    -86.18033005     t=      448.6
 GROUPROTATION> Rotating group NH2 by    -83.54897498732137     
 GROUPROTATION> Rotating group AMIDE by    -98.50114498614030     
 GROUPROTATION> Rotating group CH2CH31 by     123.9292666531947     
Qu       3243 E=      -84.3351364899 steps=  250 RMS= 0.49852E-04 Markov E=    -86.18033005     t=      448.7
 GROUPROTATION> Rotating group COO by    -68.79257666707448     
 GROUPROTATION> Rotating group NH2 by     156.9253058023986     
 GROUPROTATION> Rotating group AMIDE by     59.60582290278111     
 GROUPROTATION> Rotating group CH2CH31 by    -36.34816684769613     
 GROUPROTATION> Rotating group CH2CH32 by     60.35879328042412     
 GROUPROTATION> Rotating group 2CH2CH3 by    -26.27900209757357     
Qu       3244 E=      -86.4697261585 steps=  281 RMS= 0.49141E-04 Markov E=    -86.18033005     t=      448.9
 GROUPROTATION> Rotating group COO by     162.7775270599991     
 GROUPROTATION> Rotating group NH2 by    -120.0760158214837     
 GROUPROTATION> Rotating group AMIDE by    -143.6305666566113     
 GROUPROTATION> Rotating group CH2CH32 by     57.47432000169041     
Qu       3245 E=      -83.5779695677 steps=  234 RMS= 0.31388E-04 Markov E=    -86.46972616     t=      449.0
 GROUPROTATION> Rotating group COO by    -70.62093360062630     
 GROUPROTATION> Rotating group NH2 by    -121.9259312991868     
 GROUPROTATION> Rotating group 2CH2CH3 by    -165.3126005899258     
Qu       3246 E=      -83.2548056703 steps=  295 RMS= 0.91172E-04 Markov E=    -83.57796957     t=      449.2
 GROUPROTATION> Rotating group COO by     147.4151710217021     
 GROUPROTATION> Rotating group 2CH2CH3 by    -41.49075437426940     
Qu       3247 E=      -83.5761487348 steps=  241 RMS= 0.52092E-04 Markov E=    -83.57796957     t=      449.3
 GROUPROTATION> Rotating group COO by    -110.2840546360537     
 GROUPROTATION> Rotating group AMIDE by    -113.9462090865957     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.62932536728763     
Qu       3248 E=      -85.4567589799 steps=  259 RMS= 0.96780E-04 Markov E=    -83.57614873     t=      449.5
 GROUPROTATION> Rotating group COO by    -51.59371758640344     
 GROUPROTATION> Rotating group NH2 by    -154.8537233858213     
 GROUPROTATION> Rotating group AMIDE by    -12.51963930267268     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.1671415529894     
Qu       3249 E=      -81.6792669739 steps=  230 RMS= 0.81276E-04 Markov E=    -85.45675898     t=      449.6
 GROUPROTATION> Rotating group COO by     20.22185071894051     
 GROUPROTATION> Rotating group NH2 by    -45.73807164519533     
 GROUPROTATION> Rotating group AMIDE by     70.86591150400602     
 GROUPROTATION> Rotating group CH2CH31 by     1.214456198818641     
 GROUPROTATION> Rotating group CH2CH32 by    -165.7691649164928     
Qu       3250 E=      -86.1467134528 steps=  269 RMS= 0.89235E-04 Markov E=    -85.45675898     t=      449.8
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 NH2 by     12.15607428991472     
 GROUPROTATION> Rotating group CH2CH31 by     25.42127438050155     
 GROUPROTATION> Rotating group CH2CH32 by    -103.3000424991186     
 GROUPROTATION> Rotating group 2CH2CH3 by    -92.58307172908792     
Qu       3251 E=      -82.9090474497 steps=  321 RMS= 0.55725E-04 Markov E=    -86.14671345     t=      449.9
 GROUPROTATION> Rotating group COO by     105.8977736599841     
 GROUPROTATION> Rotating group CH2CH32 by    -109.6952147393528     
Qu       3252 E=      -82.9071843733 steps=  233 RMS= 0.23217E-04 Markov E=    -86.14671345     t=      450.1
 GROUPROTATION> Rotating group COO by    -126.1034426513928     
 GROUPROTATION> Rotating group NH2 by    -146.1355740522330     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.80292913736471     
Qu       3253 E=      -84.7672750237 steps=  242 RMS= 0.61500E-04 Markov E=    -86.14671345     t=      450.2
 GROUPROTATION> Rotating group NH2 by    -158.4968988871384     
 GROUPROTATION> Rotating group AMIDE by    -58.41993767089371     
 GROUPROTATION> Rotating group CH2CH31 by    -41.36367041531742     
 GROUPROTATION> Rotating group CH2CH32 by     159.1200910308484     
Qu       3254 E=      -85.5621000006 steps=  254 RMS= 0.91355E-04 Markov E=    -84.76727502     t=      450.4
 GROUPROTATION> Rotating group COO by     68.29012450494226     
 GROUPROTATION> Rotating group NH2 by     80.29115760956985     
 GROUPROTATION> Rotating group CH2CH31 by    -108.5164989041693     
Qu       3255 E=      -85.6930824362 steps=  224 RMS= 0.88927E-05 Markov E=    -85.56210000     t=      450.5
 GROUPROTATION> Rotating group COO by     35.03827188532486     
 GROUPROTATION> Rotating group NH2 by    -15.57470363938109     
 GROUPROTATION> Rotating group AMIDE by     77.76170418161398     
 GROUPROTATION> Rotating group CH2CH32 by     46.36532561872554     
 GROUPROTATION> Rotating group 2CH2CH3 by     116.7640285634254     
Qu       3256 E=      -83.1241600876 steps=  242 RMS= 0.28452E-04 Markov E=    -85.69308244     t=      450.6
 GROUPROTATION> Rotating group COO by    -22.49330355569291     
 GROUPROTATION> Rotating group CH2CH31 by    -61.54211768400130     
 GROUPROTATION> Rotating group CH2CH32 by     84.85612933796513     
Qu       3257 E=      -85.3197188758 steps=  233 RMS= 0.44035E-04 Markov E=    -85.69308244     t=      450.7
Qu       3258 E=      -85.6930824362 steps=    0 RMS= 0.88927E-05 Markov E=    -85.69308244     t=      450.7
 GROUPROTATION> Rotating group COO by    -77.43244815115362     
 GROUPROTATION> Rotating group NH2 by    -14.51050656203257     
 GROUPROTATION> Rotating group CH2CH31 by     84.51849101481527     
 GROUPROTATION> Rotating group CH2CH32 by     41.23616109917803     
 GROUPROTATION> Rotating group 2CH2CH3 by     99.53707003942435     
 GROUPROTATION> Rotating group O2CH2CH3 by    -174.9912667252163     
Qu       3259 E=      -82.5044212814 steps=  286 RMS= 0.55464E-04 Markov E=    -85.69308244     t=      450.9
 GROUPROTATION> Rotating group COO by    -18.02185928680193     
 GROUPROTATION> Rotating group NH2 by     47.56069269880438     
 GROUPROTATION> Rotating group CH2CH32 by    -143.3901559283412     
Qu       3260 E=      -85.0603775211 steps=  217 RMS= 0.70828E-04 Markov E=    -85.69308244     t=      451.0
 GROUPROTATION> Rotating group NH2 by     10.23017457043498     
 GROUPROTATION> Rotating group AMIDE by    -111.7418461963507     
 GROUPROTATION> Rotating group CH2CH32 by     11.56226913584034     
Qu       3261 E=      -84.0109674381 steps=  220 RMS= 0.49724E-04 Markov E=    -85.06037752     t=      451.1
 GROUPROTATION> Rotating group NH2 by     171.5139835759075     
 GROUPROTATION> Rotating group CH2CH31 by    -137.7890557546965     
 GROUPROTATION> Rotating group 2CH2CH3 by     118.7910639388880     
 GROUPROTATION> Rotating group O2CH2CH3 by     61.40703416371315     
Qu       3262 E=      -78.1392291802 steps=  243 RMS= 0.26668E-04 Markov E=    -84.01096744     t=      451.3
 GROUPROTATION> Rotating group COO by     177.5768102996994     
 GROUPROTATION> Rotating group NH2 by    -138.6318068921354     
 GROUPROTATION> Rotating group AMIDE by    -136.2906023252588     
 GROUPROTATION> Rotating group 2CH2CH3 by     26.09878161403564     
Qu       3263 E=      -85.9946990564 steps=  241 RMS= 0.52086E-04 Markov E=    -84.01096744     t=      451.4
 GROUPROTATION> Rotating group COO by    -170.4017323171883     
 GROUPROTATION> Rotating group CH2CH32 by    -66.47058823243825     
Qu       3264 E=      -86.7597888961 steps=  240 RMS= 0.21133E-04 Markov E=    -85.99469906     t=      451.6
 GROUPROTATION> Rotating group NH2 by     78.00595605467511     
 GROUPROTATION> Rotating group CH2CH31 by     33.19580399929190     
Qu       3265 E=      -86.0256482814 steps=  220 RMS= 0.79196E-04 Markov E=    -86.75978890     t=      451.7
 GROUPROTATION> Rotating group NH2 by     24.38785229885099     
Qu       3266 E=      -86.0256482096 steps=  208 RMS= 0.74591E-04 Markov E=    -86.02564828     t=      451.8
 GROUPROTATION> Rotating group COO by    0.8215115333999812     
 GROUPROTATION> Rotating group NH2 by     151.8748388970242     
 GROUPROTATION> Rotating group CH2CH31 by    -75.44393889774183     
 GROUPROTATION> Rotating group CH2CH32 by    -60.77525136844645     
 GROUPROTATION> Rotating group 2CH2CH3 by    -45.45337599572880     
Qu       3267 E=      -84.8532539520 steps=  256 RMS= 0.55379E-04 Markov E=    -86.02564821     t=      451.9
Qu       3268 E=      -84.8532539520 steps=    0 RMS= 0.55379E-04 Markov E=    -84.85325395     t=      451.9
 GROUPROTATION> Rotating group COO by     148.0182293986933     
 GROUPROTATION> Rotating group NH2 by     116.2082944921729     
 GROUPROTATION> Rotating group AMIDE by     81.45686500261831     
 GROUPROTATION> Rotating group CH2CH31 by    -154.0142018374874     
Qu       3269 E=      -83.1963521014 steps=  265 RMS= 0.40030E-04 Markov E=    -84.85325395     t=      452.1
 GROUPROTATION> Rotating group COO by     82.65346439269321     
 GROUPROTATION> Rotating group NH2 by     169.2048154570281     
Qu       3270 E=      -85.7820903770 steps=  217 RMS= 0.88118E-04 Markov E=    -84.85325395     t=      452.2
 GROUPROTATION> Rotating group COO by    -75.69775341044497     
 GROUPROTATION> Rotating group NH2 by     100.1343755263134     
 GROUPROTATION> Rotating group AMIDE by    -38.57468400196462     
Qu       3271 E=      -85.3197188763 steps=  247 RMS= 0.28304E-04 Markov E=    -85.78209038     t=      452.3
 GROUPROTATION> Rotating group COO by     25.12209243625004     
 GROUPROTATION> Rotating group NH2 by     156.6383594866112     
 GROUPROTATION> Rotating group CH2CH31 by     65.68344681638098     
 GROUPROTATION> Rotating group 2CH2CH3 by    -146.0193485953694     
Qu       3272 E=      -83.6430892799 steps=  259 RMS= 0.54878E-04 Markov E=    -85.31971888     t=      452.5
 GROUPROTATION> Rotating group COO by    -149.9460630582229     
 GROUPROTATION> Rotating group NH2 by    -159.7244523962034     
 GROUPROTATION> Rotating group CH2CH31 by    -99.80835304634702     
 GROUPROTATION> Rotating group CH2CH32 by     156.5678367437889     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.72357547518043     
 GROUPROTATION> Rotating group O2CH2CH3 by    -117.2966763643245     
Qu       3273 E=      -84.0358523273 steps=  254 RMS= 0.86323E-04 Markov E=    -83.64308928     t=      452.6
 GROUPROTATION> Rotating group AMIDE by     52.37928125596506     
 GROUPROTATION> Rotating group CH2CH32 by    -170.2602794054740     
Qu       3274 E=      -83.4934255607 steps=  248 RMS= 0.71447E-04 Markov E=    -84.03585233     t=      452.8
 GROUPROTATION> Rotating group COO by    -169.5014834866218     
 GROUPROTATION> Rotating group CH2CH31 by    -54.58474850389722     
Qu       3275 E=      -83.4944920710 steps=  232 RMS= 0.94517E-04 Markov E=    -83.49342556     t=      452.9
 GROUPROTATION> Rotating group NH2 by    -141.5763317084784     
 GROUPROTATION> Rotating group AMIDE by    -85.99426293646513     
 GROUPROTATION> Rotating group CH2CH32 by     164.9633040065374     
 GROUPROTATION> Rotating group 2CH2CH3 by     72.59273420667999     
Qu       3276 E=      -80.5838667876 steps=  257 RMS= 0.63609E-04 Markov E=    -83.49449207     t=      453.0
 GROUPROTATION> Rotating group COO by     163.1612815881082     
 GROUPROTATION> Rotating group NH2 by    -29.79904694934583     
 GROUPROTATION> Rotating group CH2CH32 by    -103.2093070080768     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.1488243560221     
Qu       3277 E=      -83.5770301647 steps=  281 RMS= 0.77924E-04 Markov E=    -83.49449207     t=      453.2
 GROUPROTATION> Rotating group COO by    -109.6821172778828     
 GROUPROTATION> Rotating group AMIDE by    -86.81918415064339     
 GROUPROTATION> Rotating group CH2CH31 by     100.2248996226995     
 GROUPROTATION> Rotating group CH2CH32 by     12.07648717680319     
Qu       3278 E=      -85.2940371016 steps=  260 RMS= 0.57795E-04 Markov E=    -83.57703016     t=      453.4
 GROUPROTATION> Rotating group NH2 by    -74.87945232129559     
 GROUPROTATION> Rotating group CH2CH31 by    -111.9012370858905     
 GROUPROTATION> Rotating group 2CH2CH3 by    -151.7511902971207     
Qu       3279 E=      -81.9405919439 steps=  245 RMS= 0.97321E-04 Markov E=    -85.29403710     t=      453.5
 GROUPROTATION> Rotating group AMIDE by    -166.0922935061522     
 GROUPROTATION> Rotating group CH2CH31 by     3.433357299104811     
Qu       3280 E=      -83.4284109521 steps=  203 RMS= 0.90511E-04 Markov E=    -85.29403710     t=      453.6
 GROUPROTATION> Rotating group CH2CH31 by     154.1723306506796     
 GROUPROTATION> Rotating group 2CH2CH3 by     58.24589407155547     
Qu       3281 E=      -85.0847174917 steps=  253 RMS= 0.71763E-04 Markov E=    -85.29403710     t=      453.7
 GROUPROTATION> Rotating group NH2 by    -102.8256593645115     
 GROUPROTATION> Rotating group CH2CH31 by    -104.6311726569604     
Qu       3282 E=      -86.4480614216 steps=  210 RMS= 0.28572E-04 Markov E=    -85.08471749     t=      453.9
 GROUPROTATION> Rotating group COO by    -116.1962566665016     
 GROUPROTATION> Rotating group AMIDE by    -115.4282932514179     
 GROUPROTATION> Rotating group CH2CH31 by     131.1588758555812     
Qu       3283 E=      -83.4410528512 steps=  232 RMS= 0.69343E-04 Markov E=    -86.44806142     t=      454.0
 GROUPROTATION> Rotating group NH2 by     39.32302991931517     
 GROUPROTATION> Rotating group CH2CH31 by     109.5376110458666     
Qu       3284 E=      -85.5621000025 steps=  231 RMS= 0.22310E-04 Markov E=    -86.44806142     t=      454.1
 GROUPROTATION> Rotating group NH2 by     86.45128011811607     
 GROUPROTATION> Rotating group AMIDE by     173.5342275236818     
Qu       3285 E=      -83.2241125406 steps=  204 RMS= 0.92529E-04 Markov E=    -85.56210000     t=      454.2
 GROUPROTATION> Rotating group COO by    -15.37776432669451     
 GROUPROTATION> Rotating group AMIDE by     64.00673092767519     
 GROUPROTATION> Rotating group CH2CH32 by    -87.00355044148306     
 GROUPROTATION> Rotating group 2CH2CH3 by    -101.3075272471062     
Qu       3286 E=      -87.1917290514 steps=  295 RMS= 0.48833E-04 Markov E=    -85.56210000     t=      454.4
 GROUPROTATION> Rotating group AMIDE by    -178.5626222220824     
 GROUPROTATION> Rotating group CH2CH31 by     177.6746613465446     
 GROUPROTATION> Rotating group CH2CH32 by    -4.457717218687283     
 GROUPROTATION> Rotating group O2CH2CH3 by    -128.2830453937702     
Qu       3287 E=      -81.6873645669 steps=  240 RMS= 0.96137E-04 Markov E=    -87.19172905     t=      454.5
 GROUPROTATION> Rotating group COO by     63.35228521280938     
 GROUPROTATION> Rotating group NH2 by    -85.66301870753549     
 GROUPROTATION> Rotating group 2CH2CH3 by     106.9476943140986     
 GROUPROTATION> Rotating group O2CH2CH3 by     153.2062329574934     
Qu       3288 E=      -83.6180301996 steps=  355 RMS= 0.61685E-04 Markov E=    -87.19172905     t=      454.7
 GROUPROTATION> Rotating group CH2CH31 by     22.00980241992789     
 GROUPROTATION> Rotating group O2CH2CH3 by     152.2145729395921     
Qu       3289 E=      -85.2087199473 steps=  245 RMS= 0.58167E-04 Markov E=    -87.19172905     t=      454.9
 GROUPROTATION> Rotating group COO by    -29.05561021140514     
 GROUPROTATION> Rotating group NH2 by     124.1760589392534     
 GROUPROTATION> Rotating group AMIDE by     61.65038067754781     
 GROUPROTATION> Rotating group CH2CH32 by    -21.91255591035949     
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.89114408437109     
 GROUPROTATION> Rotating group O2CH2CH3 by    -111.9124313531124     
Qu       3290 E=      -84.5535667012 steps=  263 RMS= 0.75985E-04 Markov E=    -87.19172905     t=      455.0
 GROUPROTATION> Rotating group COO by    -115.9709123514386     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.4567757696349     
Qu       3291 E=      -85.2042474774 steps=  235 RMS= 0.65261E-04 Markov E=    -87.19172905     t=      455.2
 GROUPROTATION> Rotating group COO by    -153.9600705935211     
 GROUPROTATION> Rotating group AMIDE by     26.03535658775682     
 GROUPROTATION> Rotating group CH2CH32 by     24.06504744488440     
Qu       3292 E=      -85.2087199356 steps=  218 RMS= 0.46633E-04 Markov E=    -85.20424748     t=      455.3
 GROUPROTATION> Rotating group COO by    -147.2678393153672     
 GROUPROTATION> Rotating group CH2CH31 by     91.06605239135696     
 GROUPROTATION> Rotating group 2CH2CH3 by     101.8047476662680     
Qu       3293 E=      -83.3816454142 steps=  327 RMS= 0.52187E-04 Markov E=    -85.20871994     t=      455.5
Qu       3294 E=      -85.2087199356 steps=    0 RMS= 0.46633E-04 Markov E=    -85.20871994     t=      455.5
 GROUPROTATION> Rotating group COO by     87.19614536007528     
Qu       3295 E=      -85.2087197475 steps=  218 RMS= 0.90560E-04 Markov E=    -85.20871994     t=      455.6
 GROUPROTATION> Rotating group NH2 by     106.6744157381290     
 GROUPROTATION> Rotating group AMIDE by    -159.3282620659069     
 GROUPROTATION> Rotating group CH2CH31 by     145.4026739531633     
 GROUPROTATION> Rotating group CH2CH32 by     175.3731608385840     
Qu       3296 E=      -81.0666729919 steps=  229 RMS= 0.95314E-04 Markov E=    -85.20871975     t=      455.7
 GROUPROTATION> Rotating group COO by     126.0540398217028     
 GROUPROTATION> Rotating group NH2 by     163.5893229737503     
 GROUPROTATION> Rotating group CH2CH32 by    -127.9224064022506     
Qu       3297 E=      -78.2414741026 steps=  220 RMS= 0.63857E-04 Markov E=    -81.06667299     t=      455.8
 GROUPROTATION> Rotating group COO by     28.22298293356294     
 GROUPROTATION> Rotating group NH2 by    -43.90605525375616     
 GROUPROTATION> Rotating group AMIDE by    -163.3884238083413     
Qu       3298 E=      -81.2297072943 steps=  225 RMS= 0.84870E-04 Markov E=    -78.24147410     t=      456.0
 GROUPROTATION> Rotating group COO by    -137.9112567375084     
 GROUPROTATION> Rotating group CH2CH31 by     22.51154503414693     
 GROUPROTATION> Rotating group CH2CH32 by     25.05413006757050     
Qu       3299 E=      -81.6357764479 steps=  249 RMS= 0.72772E-04 Markov E=    -81.22970729     t=      456.1
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.67043570446011     
Qu       3300 E=      -81.6357766328 steps=  208 RMS= 0.66925E-04 Markov E=    -81.63577645     t=      456.2
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 CH2CH32 by     94.92691311782437     
 GROUPROTATION> Rotating group 2CH2CH3 by    -80.85231806010859     
Qu       3301 E=      -73.6561178284 steps=  213 RMS= 0.94554E-04 Markov E=    -81.63577663     t=      456.4
 GROUPROTATION> Rotating group COO by    -174.9878542873450     
 GROUPROTATION> Rotating group NH2 by     47.78398349853641     
 GROUPROTATION> Rotating group AMIDE by     74.64273801151592     
 GROUPROTATION> Rotating group CH2CH31 by    -119.1170501134305     
Qu       3302 E=      -81.2297072930 steps=  270 RMS= 0.90705E-04 Markov E=    -81.63577663     t=      456.5
 GROUPROTATION> Rotating group COO by    -18.44650285473895     
 GROUPROTATION> Rotating group NH2 by     7.647304947900468     
 GROUPROTATION> Rotating group AMIDE by    -1.635006609624448     
 GROUPROTATION> Rotating group 2CH2CH3 by    -151.5027193851755     
Qu       3303 E=      -77.7443376437 steps=  222 RMS= 0.95404E-04 Markov E=    -81.22970729     t=      456.7
 GROUPROTATION> Rotating group NH2 by     166.2438739143466     
 GROUPROTATION> Rotating group CH2CH32 by     98.42833903435449     
Qu       3304 E=      -84.1107047776 steps=  230 RMS= 0.99067E-04 Markov E=    -81.22970729     t=      456.8
 GROUPROTATION> Rotating group COO by    -31.44983500309134     
 GROUPROTATION> Rotating group NH2 by    -109.8376693356980     
 GROUPROTATION> Rotating group CH2CH31 by     161.4445395117080     
 GROUPROTATION> Rotating group CH2CH32 by    -4.305141937978476     
Qu       3305 E=      -81.7948395282 steps=  242 RMS= 0.97043E-04 Markov E=    -84.11070478     t=      456.9
 GROUPROTATION> Rotating group NH2 by     18.57402704235030     
 GROUPROTATION> Rotating group CH2CH32 by     124.3299708291105     
Qu       3306 E=      -84.6480690481 steps=  212 RMS= 0.40114E-04 Markov E=    -84.11070478     t=      457.0
 GROUPROTATION> Rotating group COO by     128.9824565680097     
 GROUPROTATION> Rotating group AMIDE by    -39.52331341040085     
 GROUPROTATION> Rotating group CH2CH31 by    -26.36445531116934     
Qu       3307 E=      -84.6481914808 steps=  233 RMS= 0.46298E-04 Markov E=    -84.64806905     t=      457.2
 GROUPROTATION> Rotating group NH2 by     113.4715017105706     
Qu       3308 E=      -84.0363315314 steps=  212 RMS= 0.16940E-04 Markov E=    -84.64819148     t=      457.3
 GROUPROTATION> Rotating group AMIDE by     147.6446301856306     
Qu       3309 E=      -81.5065629894 steps=  238 RMS= 0.53347E-04 Markov E=    -84.03633153     t=      457.4
 GROUPROTATION> Rotating group NH2 by     4.053640248846873     
 GROUPROTATION> Rotating group CH2CH32 by    -117.9006119731509     
 GROUPROTATION> Rotating group O2CH2CH3 by    -136.0852842428895     
Qu       3310 E=      -85.4492027407 steps=  247 RMS= 0.57382E-04 Markov E=    -84.03633153     t=      457.6
 GROUPROTATION> Rotating group COO by    -127.8556751530393     
 GROUPROTATION> Rotating group NH2 by     15.84717257133552     
Qu       3311 E=      -85.4517253050 steps=  210 RMS= 0.65544E-04 Markov E=    -85.44920274     t=      457.7
 GROUPROTATION> Rotating group NH2 by    -123.7531174293627     
Qu       3312 E=      -85.8839052161 steps=  201 RMS= 0.86247E-04 Markov E=    -85.45172530     t=      457.8
 GROUPROTATION> Rotating group COO by    -70.19530570768919     
 GROUPROTATION> Rotating group NH2 by    -3.909030560367566     
Qu       3313 E=      -85.8839059843 steps=  207 RMS= 0.90309E-04 Markov E=    -85.88390522     t=      457.9
 GROUPROTATION> Rotating group O2CH2CH3 by     18.11658599618579     
Qu       3314 E=      -85.8839060948 steps=  219 RMS= 0.88369E-04 Markov E=    -85.88390598     t=      458.0
 GROUPROTATION> Rotating group COO by     173.2237439201964     
 GROUPROTATION> Rotating group NH2 by     28.43674965827289     
 GROUPROTATION> Rotating group AMIDE by     70.12342726548107     
 GROUPROTATION> Rotating group O2CH2CH3 by    -146.9404536726564     
Qu       3315 E=      -84.7814656615 steps=  278 RMS= 0.66044E-04 Markov E=    -85.88390609     t=      458.2
 GROUPROTATION> Rotating group COO by    -126.2181367858798     
 GROUPROTATION> Rotating group NH2 by     43.48790977644131     
 GROUPROTATION> Rotating group AMIDE by    -86.73683136602415     
 GROUPROTATION> Rotating group CH2CH31 by     144.9671013024619     
 GROUPROTATION> Rotating group O2CH2CH3 by    -123.0503283538913     
Qu       3316 E=      -85.3057673932 steps=  260 RMS= 0.82171E-04 Markov E=    -85.88390609     t=      458.3
 GROUPROTATION> Rotating group NH2 by     130.4381863821439     
 GROUPROTATION> Rotating group 2CH2CH3 by    -19.29660296031021     
 GROUPROTATION> Rotating group O2CH2CH3 by     7.012664407832165     
Qu       3317 E=      -84.2987485308 steps=  208 RMS= 0.50379E-04 Markov E=    -85.30576739     t=      458.4
 GROUPROTATION> Rotating group AMIDE by     62.95723428361097     
 GROUPROTATION> Rotating group CH2CH31 by    -107.0253211997280     
 GROUPROTATION> Rotating group CH2CH32 by    0.9748279233767622     
 GROUPROTATION> Rotating group 2CH2CH3 by     86.28345877622552     
 GROUPROTATION> Rotating group O2CH2CH3 by     81.98549078808715     
Qu       3318 E=      -85.8812018435 steps=  326 RMS= 0.65970E-04 Markov E=    -85.30576739     t=      458.6
 GROUPROTATION> Rotating group COO by     67.01685857496554     
 GROUPROTATION> Rotating group NH2 by     9.531883160424961     
 GROUPROTATION> Rotating group O2CH2CH3 by    -51.00549904936094     
Qu       3319 E=      -85.8995906040 steps=  281 RMS= 0.67031E-04 Markov E=    -85.88120184     t=      458.8
 GROUPROTATION> Rotating group COO by    -97.34396170348658     
 GROUPROTATION> Rotating group NH2 by     25.12073762574078     
 GROUPROTATION> Rotating group CH2CH32 by     125.3729090804909     
Qu       3320 E=      -86.4206175435 steps=  233 RMS= 0.53772E-04 Markov E=    -85.89959060     t=      458.9
 GROUPROTATION> Rotating group CH2CH32 by     138.6533115460659     
 GROUPROTATION> Rotating group O2CH2CH3 by    -162.3367766197214     
Qu       3321 E=      -82.6330940657 steps=  237 RMS= 0.49577E-04 Markov E=    -86.42061754     t=      459.0
 GROUPROTATION> Rotating group CH2CH31 by    -64.24463477406954     
Qu       3322 E=      -86.4206176581 steps=  248 RMS= 0.56759E-04 Markov E=    -86.42061754     t=      459.2
 GROUPROTATION> Rotating group COO by    -49.87361308552174     
 GROUPROTATION> Rotating group NH2 by     25.77276530423496     
Qu       3323 E=      -86.4206175637 steps=  207 RMS= 0.68685E-04 Markov E=    -86.42061766     t=      459.3
 GROUPROTATION> Rotating group COO by    -162.1200177218100     
 GROUPROTATION> Rotating group NH2 by    -12.60638479427206     
 GROUPROTATION> Rotating group CH2CH32 by     149.1421039394287     
Qu       3324 E=      -84.3563420963 steps=  231 RMS= 0.91425E-04 Markov E=    -86.42061756     t=      459.4
 GROUPROTATION> Rotating group COO by    -121.7693318828056     
 GROUPROTATION> Rotating group NH2 by     114.1595866818664     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.6397523614044     
Qu       3325 E=      -82.9358814193 steps=  216 RMS= 0.53709E-04 Markov E=    -86.42061756     t=      459.5
 GROUPROTATION> Rotating group CH2CH31 by     110.1361928697414     
 GROUPROTATION> Rotating group 2CH2CH3 by    -156.4031076011986     
Qu       3326 E=      -83.6735423439 steps=  300 RMS= 0.83983E-04 Markov E=    -86.42061756     t=      459.7
 GROUPROTATION> Rotating group COO by    -97.66115627623314     
 GROUPROTATION> Rotating group NH2 by     4.268894449395453     
 GROUPROTATION> Rotating group CH2CH31 by     70.67312226854553     
 GROUPROTATION> Rotating group CH2CH32 by     111.2351175934410     
Qu       3327 E=      -84.2922156240 steps=  251 RMS= 0.62127E-04 Markov E=    -86.42061756     t=      459.9
 GROUPROTATION> Rotating group COO by    -153.1442500410374     
Qu       3328 E=      -86.4207994705 steps=  208 RMS= 0.72880E-04 Markov E=    -86.42061756     t=      460.0
 GROUPROTATION> Rotating group NH2 by     130.9303516933201     
 GROUPROTATION> Rotating group O2CH2CH3 by     29.07617935848118     
Qu       3329 E=      -85.9533913337 steps=  230 RMS= 0.23950E-04 Markov E=    -86.42079947     t=      460.1
 GROUPROTATION> Rotating group AMIDE by    -134.2229126098134     
 GROUPROTATION> Rotating group CH2CH32 by     171.1678006777125     
Qu       3330 E=      -82.2349783997 steps=  228 RMS= 0.32321E-04 Markov E=    -85.95339133     t=      460.2
 GROUPROTATION> Rotating group NH2 by     129.8043027665264     
 GROUPROTATION> Rotating group AMIDE by     123.6914025479163     
 GROUPROTATION> Rotating group CH2CH32 by     148.1019466999117     
Qu       3331 E=      -81.4806247080 steps=  240 RMS= 0.96710E-04 Markov E=    -85.95339133     t=      460.4
 GROUPROTATION> Rotating group COO by     158.9213450170655     
 GROUPROTATION> Rotating group AMIDE by     132.5005371837307     
 GROUPROTATION> Rotating group CH2CH32 by    -53.10300031071034     
Qu       3332 E=      -84.3051404620 steps=  228 RMS= 0.58090E-04 Markov E=    -85.95339133     t=      460.5
 GROUPROTATION> Rotating group AMIDE by     43.92365421444232     
 GROUPROTATION> Rotating group CH2CH31 by     19.74499959528575     
 GROUPROTATION> Rotating group O2CH2CH3 by     103.3930508321630     
Qu       3333 E=      -83.2596890555 steps=  261 RMS= 0.61773E-04 Markov E=    -85.95339133     t=      460.6
 GROUPROTATION> Rotating group COO by    -127.7176056876654     
 GROUPROTATION> Rotating group NH2 by     36.39478175546386     
 GROUPROTATION> Rotating group AMIDE by     145.6198127501400     
 GROUPROTATION> Rotating group CH2CH32 by    -178.3569588699992     
 GROUPROTATION> Rotating group O2CH2CH3 by    -88.46426422409557     
Qu       3334 E=      -83.7765126213 steps=  313 RMS= 0.59161E-04 Markov E=    -85.95339133     t=      460.8
 GROUPROTATION> Rotating group 2CH2CH3 by     82.18554592775169     
Qu       3335 E=      -85.0438159258 steps=  272 RMS= 0.93898E-04 Markov E=    -85.95339133     t=      461.0
 GROUPROTATION> Rotating group NH2 by    -173.6045182263434     
 GROUPROTATION> Rotating group AMIDE by    -64.83167849329661     
Qu       3336 E=      -86.4207994053 steps=  231 RMS= 0.84242E-04 Markov E=    -85.95339133     t=      461.1
 GROUPROTATION> Rotating group COO by     164.8104029168252     
 GROUPROTATION> Rotating group AMIDE by    -78.05743107576534     
 GROUPROTATION> Rotating group CH2CH32 by    -59.71484374973731     
Qu       3337 E=      -84.5211982558 steps=  273 RMS= 0.47503E-04 Markov E=    -86.42079941     t=      461.2
 GROUPROTATION> Rotating group O2CH2CH3 by     153.1174803016949     
Qu       3338 E=      -84.6481914807 steps=  234 RMS= 0.48605E-04 Markov E=    -86.42079941     t=      461.4
 GROUPROTATION> Rotating group COO by    -52.19077321171556     
 GROUPROTATION> Rotating group AMIDE by    -19.80558927036403     
 GROUPROTATION> Rotating group CH2CH31 by    -88.84792588035405     
 GROUPROTATION> Rotating group CH2CH32 by    -14.36985734235666     
Qu       3339 E=      -87.1917290489 steps=  228 RMS= 0.97327E-04 Markov E=    -86.42079941     t=      461.5
 GROUPROTATION> Rotating group 2CH2CH3 by     97.63029972012119     
Qu       3340 E=      -85.4538043791 steps=  261 RMS= 0.64085E-04 Markov E=    -87.19172905     t=      461.6
 GROUPROTATION> Rotating group COO by    -32.38139328447017     
 GROUPROTATION> Rotating group CH2CH32 by    -45.61144884207639     
Qu       3341 E=      -87.1917290094 steps=  218 RMS= 0.77899E-04 Markov E=    -87.19172905     t=      461.8
 GROUPROTATION> Rotating group COO by     4.322797804609553     
 GROUPROTATION> Rotating group NH2 by     5.924807820315641     
 GROUPROTATION> Rotating group CH2CH31 by    -131.7754972997481     
 GROUPROTATION> Rotating group CH2CH32 by    -63.02174013978785     
Qu       3342 E=      -86.5047749905 steps=  235 RMS= 0.81865E-04 Markov E=    -87.19172901     t=      461.9
 GROUPROTATION> Rotating group COO by    -144.0234580563555     
 GROUPROTATION> Rotating group NH2 by     122.4998423173573     
 GROUPROTATION> Rotating group AMIDE by    -114.6854736062772     
 GROUPROTATION> Rotating group CH2CH32 by    -97.81608320008671     
Qu       3343 E=      -83.5431623619 steps=  227 RMS= 0.52530E-04 Markov E=    -86.50477499     t=      462.0
 GROUPROTATION> Rotating group COO by    -41.56993878070831     
 GROUPROTATION> Rotating group NH2 by    -29.64031406262812     
 GROUPROTATION> Rotating group O2CH2CH3 by    -153.3545912601963     
Qu       3344 E=      -83.8185114254 steps=  275 RMS= 0.78305E-04 Markov E=    -86.50477499     t=      462.2
 GROUPROTATION> Rotating group COO by    -35.24049469132919     
 GROUPROTATION> Rotating group NH2 by    -118.5435108616594     
 GROUPROTATION> Rotating group AMIDE by     168.4387140292168     
 GROUPROTATION> Rotating group 2CH2CH3 by     70.45799634036699     
Qu       3345 E=      -83.2338586403 steps=  290 RMS= 0.37806E-04 Markov E=    -86.50477499     t=      462.3
 GROUPROTATION> Rotating group COO by     113.5458079075435     
 GROUPROTATION> Rotating group NH2 by     160.5578146831193     
 GROUPROTATION> Rotating group CH2CH31 by    -149.6410996750197     
Qu       3346 E=      -85.9527225856 steps=  222 RMS= 0.54636E-04 Markov E=    -86.50477499     t=      462.5
 GROUPROTATION> Rotating group CH2CH32 by     30.25004199665489     
 GROUPROTATION> Rotating group 2CH2CH3 by     158.6094007423886     
Qu       3347 E=      -83.6753459759 steps=  351 RMS= 0.70833E-04 Markov E=    -86.50477499     t=      462.7
 GROUPROTATION> Rotating group NH2 by    -113.9907365090048     
Qu       3348 E=      -85.6959538594 steps=  281 RMS= 0.93838E-04 Markov E=    -86.50477499     t=      462.8
 GROUPROTATION> Rotating group COO by    -14.07380108225894     
 GROUPROTATION> Rotating group NH2 by    -11.23097157287802     
 GROUPROTATION> Rotating group CH2CH32 by     66.73492590753634     
Qu       3349 E=      -84.9048298027 steps=  218 RMS= 0.81796E-04 Markov E=    -85.69595386     t=      463.0
 GROUPROTATION> Rotating group COO by    -146.7262281933798     
 GROUPROTATION> Rotating group NH2 by     47.35418339397544     
 GROUPROTATION> Rotating group AMIDE by     103.8005556790983     
 GROUPROTATION> Rotating group CH2CH31 by     119.1557012759039     
 GROUPROTATION> Rotating group CH2CH32 by     49.11112344369638     
Qu       3350 E=      -83.5575446989 steps=  239 RMS= 0.54923E-04 Markov E=    -84.90482980     t=      463.1
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    -156.7188690055789     
 GROUPROTATION> Rotating group NH2 by     41.65892460570728     
Qu       3351 E=      -84.9042564731 steps=  206 RMS= 0.75909E-04 Markov E=    -84.90482980     t=      463.2
 GROUPROTATION> Rotating group COO by    -163.2178411795170     
Qu       3352 E=      -84.9048297644 steps=  200 RMS= 0.85302E-04 Markov E=    -84.90425647     t=      463.3
 GROUPROTATION> Rotating group COO by    -139.5074681899149     
 GROUPROTATION> Rotating group AMIDE by    -7.761646004434051     
 GROUPROTATION> Rotating group CH2CH32 by     143.8221416729265     
 GROUPROTATION> Rotating group 2CH2CH3 by    -126.6950074251643     
 GROUPROTATION> Rotating group O2CH2CH3 by    -91.92422306641490     
Qu       3353 E=      -80.1548080097 steps=  302 RMS= 0.77399E-04 Markov E=    -84.90482976     t=      463.5
 GROUPROTATION> Rotating group NH2 by    -54.76571173583237     
 GROUPROTATION> Rotating group CH2CH31 by    -28.10884538374034     
Qu       3354 E=      -84.9048297651 steps=  216 RMS= 0.69555E-04 Markov E=    -84.90482976     t=      463.6
 GROUPROTATION> Rotating group NH2 by     130.6814388006396     
 GROUPROTATION> Rotating group CH2CH31 by     26.13171804613983     
 GROUPROTATION> Rotating group 2CH2CH3 by    -128.7512753994100     
Qu       3355 E=      -83.6313441189 steps=  344 RMS= 0.74879E-04 Markov E=    -84.90482977     t=      463.8
 GROUPROTATION> Rotating group COO by     53.21896217934368     
 GROUPROTATION> Rotating group CH2CH31 by     159.5256836519864     
 GROUPROTATION> Rotating group 2CH2CH3 by     127.4334286233721     
Qu       3356 E=      -86.4391922068 steps=  229 RMS= 0.40304E-04 Markov E=    -83.63134412     t=      463.9
 GROUPROTATION> Rotating group COO by    -22.54368082459872     
 GROUPROTATION> Rotating group NH2 by    -23.25954696850882     
 GROUPROTATION> Rotating group CH2CH31 by     177.5992490325845     
 GROUPROTATION> Rotating group CH2CH32 by    -44.94503241614820     
 GROUPROTATION> Rotating group O2CH2CH3 by    -76.59315127916426     
Qu       3357 E=      -84.0053923107 steps=  285 RMS= 0.86860E-04 Markov E=    -86.43919221     t=      464.1
 GROUPROTATION> Rotating group COO by    -1.348546208395092     
 GROUPROTATION> Rotating group CH2CH31 by     158.3474891788932     
 GROUPROTATION> Rotating group CH2CH32 by    -47.02169947986598     
Qu       3358 E=      -84.0053923197 steps=  221 RMS= 0.53135E-04 Markov E=    -86.43919221     t=      464.2
 GROUPROTATION> Rotating group COO by    -169.3004742276468     
 GROUPROTATION> Rotating group NH2 by    -48.16642948780528     
 GROUPROTATION> Rotating group AMIDE by     155.4890150950619     
 GROUPROTATION> Rotating group O2CH2CH3 by     111.2389561453756     
Qu       3359 E=      -83.4410529888 steps=  257 RMS= 0.87346E-04 Markov E=    -86.43919221     t=      464.4
 GROUPROTATION> Rotating group COO by     172.1677669117113     
 GROUPROTATION> Rotating group CH2CH31 by     62.78219381593478     
Qu       3360 E=      -84.0073936137 steps=  253 RMS= 0.78352E-04 Markov E=    -86.43919221     t=      464.5
 GROUPROTATION> Rotating group NH2 by    -54.09169738185562     
 GROUPROTATION> Rotating group AMIDE by    -164.1708652012723     
 GROUPROTATION> Rotating group CH2CH31 by    -22.38737489762436     
 GROUPROTATION> Rotating group 2CH2CH3 by     45.96524312285561     
Qu       3361 E=      -84.5375813157 steps=  245 RMS= 0.63115E-04 Markov E=    -86.43919221     t=      464.6
 GROUPROTATION> Rotating group COO by     121.2871227080163     
 GROUPROTATION> Rotating group CH2CH31 by    -104.4341769087516     
Qu       3362 E=      -85.7233428639 steps=  235 RMS= 0.91263E-04 Markov E=    -86.43919221     t=      464.8
 GROUPROTATION> Rotating group AMIDE by    -57.86315137644991     
Qu       3363 E=      -85.7233428652 steps=  242 RMS= 0.60312E-04 Markov E=    -85.72334286     t=      464.9
 GROUPROTATION> Rotating group NH2 by     109.5564179590398     
 GROUPROTATION> Rotating group CH2CH32 by     125.7569912057254     
 GROUPROTATION> Rotating group 2CH2CH3 by    -31.69191911413922     
 GROUPROTATION> Rotating group O2CH2CH3 by     153.7822242338521     
Qu       3364 E=      -86.0270898321 steps=  320 RMS= 0.96888E-04 Markov E=    -85.72334287     t=      465.1
 GROUPROTATION> Rotating group COO by    -91.04326390680836     
 GROUPROTATION> Rotating group NH2 by    -69.84437789709079     
 GROUPROTATION> Rotating group AMIDE by     173.4420678526161     
 GROUPROTATION> Rotating group O2CH2CH3 by    -117.0525121984258     
Qu       3365 E=      -83.7538501238 steps=  247 RMS= 0.87903E-04 Markov E=    -86.02708983     t=      465.2
 GROUPROTATION> Rotating group COO by    -41.24330408968235     
 GROUPROTATION> Rotating group NH2 by    -111.2491363059469     
 GROUPROTATION> Rotating group CH2CH32 by     91.42673130742445     
 GROUPROTATION> Rotating group 2CH2CH3 by     27.85452373670219     
Qu       3366 E=      -83.3310570754 steps=  233 RMS= 0.94069E-04 Markov E=    -83.75385012     t=      465.4
 GROUPROTATION> Rotating group COO by     54.43265780001597     
 GROUPROTATION> Rotating group AMIDE by     160.3976111291156     
Qu       3367 E=      -85.6915296751 steps=  261 RMS= 0.56617E-04 Markov E=    -83.33105708     t=      465.5
 GROUPROTATION> Rotating group COO by    -146.9323379758188     
 GROUPROTATION> Rotating group AMIDE by     171.8082509552637     
 GROUPROTATION> Rotating group CH2CH31 by    -38.43432034121147     
 GROUPROTATION> Rotating group CH2CH32 by     33.87572128157473     
 GROUPROTATION> Rotating group O2CH2CH3 by    -79.15185337083790     
Qu       3368 E=      -82.0630317547 steps=  260 RMS= 0.96613E-04 Markov E=    -85.69152968     t=      465.7
 GROUPROTATION> Rotating group NH2 by     46.70695750434316     
 GROUPROTATION> Rotating group 2CH2CH3 by     97.68154819406494     
Qu       3369 E=      -84.9427313004 steps=  253 RMS= 0.85548E-04 Markov E=    -85.69152968     t=      465.8
 GROUPROTATION> Rotating group COO by    -34.53578328466348     
 GROUPROTATION> Rotating group NH2 by     96.48073932966389     
 GROUPROTATION> Rotating group O2CH2CH3 by    -70.48511001251910     
Qu       3370 E=      -85.0026826890 steps=  268 RMS= 0.96746E-04 Markov E=    -85.69152968     t=      466.0
 GROUPROTATION> Rotating group NH2 by     45.19851949092070     
 GROUPROTATION> Rotating group CH2CH32 by    -81.59107981820988     
Qu       3371 E=      -85.0617903127 steps=  212 RMS= 0.50806E-04 Markov E=    -85.69152968     t=      466.1
 GROUPROTATION> Rotating group COO by    -4.101154874274613     
 GROUPROTATION> Rotating group NH2 by    -104.8467859202699     
 GROUPROTATION> Rotating group CH2CH32 by     179.7499069151494     
 GROUPROTATION> Rotating group 2CH2CH3 by    -8.670863585173736     
Qu       3372 E=      -86.0885163134 steps=  241 RMS= 0.38100E-04 Markov E=    -85.06179031     t=      466.2
 GROUPROTATION> Rotating group COO by    -151.4832080883983     
 GROUPROTATION> Rotating group AMIDE by     156.2397946317660     
 GROUPROTATION> Rotating group CH2CH32 by     76.96652879477386     
 GROUPROTATION> Rotating group 2CH2CH3 by    -13.64049268725962     
Qu       3373 E=      -83.4284109778 steps=  232 RMS= 0.60649E-04 Markov E=    -86.08851631     t=      466.3
 GROUPROTATION> Rotating group NH2 by    -60.03244608785953     
 GROUPROTATION> Rotating group CH2CH31 by     113.3533477275692     
 GROUPROTATION> Rotating group CH2CH32 by     117.1644175368872     
Qu       3374 E=      -86.4419133224 steps=  248 RMS= 0.79027E-04 Markov E=    -86.08851631     t=      466.5
 GROUPROTATION> Rotating group COO by     77.33099410887631     
 GROUPROTATION> Rotating group NH2 by     80.39611202225002     
 GROUPROTATION> Rotating group CH2CH32 by     1.016356726177419     
Qu       3375 E=      -85.8857209191 steps=  237 RMS= 0.87859E-04 Markov E=    -86.44191332     t=      466.6
Qu       3376 E=      -85.8857209191 steps=    0 RMS= 0.87859E-04 Markov E=    -85.88572092     t=      466.6
 GROUPROTATION> Rotating group COO by    -14.27921872987020     
 GROUPROTATION> Rotating group CH2CH31 by     113.3445652540756     
 GROUPROTATION> Rotating group O2CH2CH3 by     120.9441302684938     
Qu       3377 E=      -83.7311663224 steps=  274 RMS= 0.64281E-04 Markov E=    -85.88572092     t=      466.8
 GROUPROTATION> Rotating group COO by    -167.6980191798050     
 GROUPROTATION> Rotating group NH2 by     125.1284811934392     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.74339845236465     
Qu       3378 E=      -83.2922664046 steps=  232 RMS= 0.45721E-04 Markov E=    -83.73116632     t=      466.9
 GROUPROTATION> Rotating group NH2 by    -77.32687655009333     
 GROUPROTATION> Rotating group 2CH2CH3 by    -3.137280625527943     
Qu       3379 E=      -83.7280618878 steps=  206 RMS= 0.75668E-04 Markov E=    -83.29226640     t=      467.0
 GROUPROTATION> Rotating group COO by     78.37226464837046     
 GROUPROTATION> Rotating group NH2 by    -55.33952653706709     
 GROUPROTATION> Rotating group AMIDE by     6.231590487267775     
 GROUPROTATION> Rotating group 2CH2CH3 by    -49.86253159418095     
Qu       3380 E=      -83.7280619795 steps=  294 RMS= 0.75023E-04 Markov E=    -83.72806189     t=      467.2
 GROUPROTATION> Rotating group COO by     27.19622434345036     
 GROUPROTATION> Rotating group NH2 by     169.0908185721836     
 GROUPROTATION> Rotating group AMIDE by    -136.1954902607882     
 GROUPROTATION> Rotating group CH2CH31 by    -157.3799544243003     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.93501984874048     
 GROUPROTATION> Rotating group O2CH2CH3 by    -144.0889784494630     
Qu       3381 E=      -79.2617207672 steps=  230 RMS= 0.42265E-04 Markov E=    -83.72806198     t=      467.3
 GROUPROTATION> Rotating group COO by     76.84515786359250     
 GROUPROTATION> Rotating group NH2 by     70.57411912865541     
 GROUPROTATION> Rotating group AMIDE by    -152.9650828112943     
 GROUPROTATION> Rotating group CH2CH31 by    -39.87543121722521     
 GROUPROTATION> Rotating group CH2CH32 by    -25.07848740229019     
 GROUPROTATION> Rotating group 2CH2CH3 by    -48.74888196987067     
 GROUPROTATION> Rotating group O2CH2CH3 by    -92.50643706096929     
Qu       3382 E=      -81.9095863097 steps=  256 RMS= 0.77946E-04 Markov E=    -83.72806198     t=      467.4
 GROUPROTATION> Rotating group COO by     153.9936590951818     
 GROUPROTATION> Rotating group NH2 by    -173.3205190132099     
 GROUPROTATION> Rotating group CH2CH31 by     47.74480126188288     
Qu       3383 E=      -86.4513601871 steps=  230 RMS= 0.93765E-04 Markov E=    -83.72806198     t=      467.6
 GROUPROTATION> Rotating group CH2CH31 by     124.4329506428307     
 GROUPROTATION> Rotating group CH2CH32 by     84.38527206687810     
Qu       3384 E=      -83.2034087168 steps=  243 RMS= 0.39450E-04 Markov E=    -86.45136019     t=      467.7
 GROUPROTATION> Rotating group NH2 by    -134.8091926277630     
 GROUPROTATION> Rotating group CH2CH31 by    -100.0544274725685     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.46036375023645     
Qu       3385 E=      -82.4938661415 steps=  223 RMS= 0.35706E-04 Markov E=    -86.45136019     t=      467.8
 GROUPROTATION> Rotating group COO by    -110.7533261373211     
 GROUPROTATION> Rotating group NH2 by     163.7362951458604     
 GROUPROTATION> Rotating group AMIDE by     65.95649152809234     
 GROUPROTATION> Rotating group CH2CH31 by     152.1070603432242     
 GROUPROTATION> Rotating group CH2CH32 by     11.52544583667474     
 GROUPROTATION> Rotating group 2CH2CH3 by     151.9564607128557     
 GROUPROTATION> Rotating group O2CH2CH3 by     133.7452481801786     
Qu       3386 E=      -74.2644272681 steps=  275 RMS= 0.63890E-04 Markov E=    -86.45136019     t=      468.0
 GROUPROTATION> Rotating group COO by    -1.027571271917465     
 GROUPROTATION> Rotating group CH2CH32 by    -53.41055294917295     
Qu       3387 E=      -84.9380888269 steps=  247 RMS= 0.89679E-04 Markov E=    -86.45136019     t=      468.1
 GROUPROTATION> Rotating group NH2 by     34.06636196754861     
 GROUPROTATION> Rotating group 2CH2CH3 by     59.01844667644246     
Qu       3388 E=      -85.8347208933 steps=  243 RMS= 0.57215E-04 Markov E=    -84.93808883     t=      468.3
 GROUPROTATION> Rotating group COO by    -23.05616520871300     
 GROUPROTATION> Rotating group NH2 by    -97.45459310427363     
 GROUPROTATION> Rotating group CH2CH32 by     62.72800640967423     
Qu       3389 E=      -85.3958158961 steps=  284 RMS= 0.73864E-04 Markov E=    -85.83472089     t=      468.4
 GROUPROTATION> Rotating group COO by     169.9125342106405     
 GROUPROTATION> Rotating group NH2 by     80.05429904775063     
 GROUPROTATION> Rotating group AMIDE by     36.07345763199141     
 GROUPROTATION> Rotating group CH2CH32 by     52.66630835362562     
Qu       3390 E=      -86.4480611719 steps=  227 RMS= 0.89606E-04 Markov E=    -85.39581590     t=      468.6
 GROUPROTATION> Rotating group COO by     78.99939745912880     
 GROUPROTATION> Rotating group CH2CH31 by    -89.30106452267407     
Qu       3391 E=      -84.1706816777 steps=  242 RMS= 0.23471E-04 Markov E=    -86.44806117     t=      468.7
 GROUPROTATION> Rotating group COO by    -67.96246962729680     
 GROUPROTATION> Rotating group AMIDE by     131.4860472717122     
 GROUPROTATION> Rotating group 2CH2CH3 by     163.6803708108630     
 GROUPROTATION> Rotating group O2CH2CH3 by    -172.0017947486030     
Qu       3392 E=      -75.9847554993 steps=  256 RMS= 0.26262E-04 Markov E=    -86.44806117     t=      468.8
 GROUPROTATION> Rotating group COO by     58.35002165983238     
 GROUPROTATION> Rotating group NH2 by    -12.87263432799249     
 GROUPROTATION> Rotating group CH2CH32 by    -69.80695913493476     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.470905821650595     
 GROUPROTATION> Rotating group O2CH2CH3 by    -69.08733744640411     
Qu       3393 E=      -85.9925465887 steps=  270 RMS= 0.56750E-04 Markov E=    -86.44806117     t=      469.0
 GROUPROTATION> Rotating group COO by    -16.94446294802605     
 GROUPROTATION> Rotating group NH2 by    -11.55892359270106     
Qu       3394 E=      -85.9925465863 steps=  193 RMS= 0.84408E-04 Markov E=    -85.99254659     t=      469.1
 GROUPROTATION> Rotating group AMIDE by    -113.5055897626308     
 GROUPROTATION> Rotating group CH2CH31 by     70.42602941222036     
Qu       3395 E=      -83.3542179648 steps=  231 RMS= 0.45098E-04 Markov E=    -85.99254659     t=      469.2
 GROUPROTATION> Rotating group COO by     117.0428098321826     
 GROUPROTATION> Rotating group NH2 by    -57.70433046318895     
Qu       3396 E=      -85.9946990548 steps=  221 RMS= 0.41036E-04 Markov E=    -85.99254659     t=      469.3
 GROUPROTATION> Rotating group NH2 by    -173.2137885875462     
 GROUPROTATION> Rotating group CH2CH32 by     123.4824634343253     
 GROUPROTATION> Rotating group 2CH2CH3 by     51.31263987315153     
Qu       3397 E=      -85.3958158961 steps=  281 RMS= 0.44481E-04 Markov E=    -85.99469905     t=      469.5
 GROUPROTATION> Rotating group COO by    -69.83825676639763     
 GROUPROTATION> Rotating group NH2 by    -151.9883560370913     
 GROUPROTATION> Rotating group AMIDE by     106.7019096905352     
 GROUPROTATION> Rotating group CH2CH31 by     38.67734470017810     
 GROUPROTATION> Rotating group CH2CH32 by     163.5891335750910     
Qu       3398 E=      -85.4014330914 steps=  287 RMS= 0.99907E-04 Markov E=    -85.99469905     t=      469.7
 GROUPROTATION> Rotating group COO by    -18.30003042634926     
 GROUPROTATION> Rotating group NH2 by    -26.02387770871557     
 GROUPROTATION> Rotating group CH2CH32 by    -8.059648947439104     
 GROUPROTATION> Rotating group O2CH2CH3 by    -3.014124282686943     
Qu       3399 E=      -85.4014325724 steps=  205 RMS= 0.93751E-04 Markov E=    -85.40143309     t=      469.8
 GROUPROTATION> Rotating group COO by    -105.9526757337489     
 GROUPROTATION> Rotating group NH2 by    -163.1869475223021     
 GROUPROTATION> Rotating group CH2CH31 by    -93.88490869491015     
Qu       3400 E=      -83.7269145287 steps=  242 RMS= 0.10278E-04 Markov E=    -85.40143257     t=      469.9
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 NH2 by    -13.44355735871324     
 GROUPROTATION> Rotating group CH2CH31 by     105.4108757143688     
Qu       3401 E=      -85.6885672252 steps=  225 RMS= 0.50031E-04 Markov E=    -83.72691453     t=      470.1
 GROUPROTATION> Rotating group COO by     44.26382119820988     
 GROUPROTATION> Rotating group CH2CH31 by     126.2002939063534     
 GROUPROTATION> Rotating group O2CH2CH3 by    -57.57629552831818     
Qu       3402 E=      -85.0795046565 steps=  251 RMS= 0.48251E-04 Markov E=    -85.68856723     t=      470.2
 GROUPROTATION> Rotating group COO by     52.69381766608568     
 GROUPROTATION> Rotating group AMIDE by    -167.4963174461145     
 GROUPROTATION> Rotating group CH2CH32 by    -60.68045159914585     
 GROUPROTATION> Rotating group 2CH2CH3 by     179.9630699398316     
Qu       3403 E=      -79.9901921468 steps=  321 RMS= 0.72018E-04 Markov E=    -85.07950466     t=      470.4
 GROUPROTATION> Rotating group COO by    -12.05652895354885     
 GROUPROTATION> Rotating group AMIDE by     86.32799920245662     
 GROUPROTATION> Rotating group CH2CH32 by     80.91588728757785     
Qu       3404 E=      -82.7600318519 steps=  261 RMS= 0.68386E-04 Markov E=    -85.07950466     t=      470.5
 GROUPROTATION> Rotating group NH2 by    -53.15016362512112     
 GROUPROTATION> Rotating group AMIDE by    -10.35648699538008     
 GROUPROTATION> Rotating group CH2CH32 by     142.0581570665040     
Qu       3405 E=      -84.8003855642 steps=  205 RMS= 0.98281E-04 Markov E=    -82.76003185     t=      470.7
 GROUPROTATION> Rotating group NH2 by     7.158714537414568     
 GROUPROTATION> Rotating group AMIDE by     115.3690471125580     
 GROUPROTATION> Rotating group CH2CH31 by     26.76839509360178     
 GROUPROTATION> Rotating group 2CH2CH3 by     9.831348123986174     
Qu       3406 E=      -83.1280440623 steps=  261 RMS= 0.25272E-04 Markov E=    -84.80038556     t=      470.8
 GROUPROTATION> Rotating group COO by    -171.4163078227688     
 GROUPROTATION> Rotating group NH2 by     98.79838812356650     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.60912363893712     
Qu       3407 E=      -84.4364256831 steps=  228 RMS= 0.87722E-04 Markov E=    -84.80038556     t=      470.9
 GROUPROTATION> Rotating group COO by    0.8617546735198012     
 GROUPROTATION> Rotating group CH2CH31 by    -117.3275367846747     
Qu       3408 E=      -84.9827184811 steps=  206 RMS= 0.89364E-04 Markov E=    -84.43642568     t=      471.0
 GROUPROTATION> Rotating group COO by     58.24525470226460     
 GROUPROTATION> Rotating group 2CH2CH3 by    -77.58695734611746     
Qu       3409 E=      -85.7173851577 steps=  315 RMS= 0.52663E-04 Markov E=    -84.98271848     t=      471.2
 GROUPROTATION> Rotating group COO by    -80.17078919548528     
 GROUPROTATION> Rotating group NH2 by    -177.1661739517580     
 GROUPROTATION> Rotating group CH2CH31 by    -131.1789658306650     
 GROUPROTATION> Rotating group O2CH2CH3 by    -39.69095841370714     
Qu       3410 E=      -85.9800458179 steps=  269 RMS= 0.68931E-04 Markov E=    -85.71738516     t=      471.4
 GROUPROTATION> Rotating group COO by    -13.14717212770579     
 GROUPROTATION> Rotating group NH2 by     123.8816177900202     
 GROUPROTATION> Rotating group CH2CH32 by    -130.5541376867341     
Qu       3411 E=      -85.0650031069 steps=  198 RMS= 0.70919E-04 Markov E=    -85.98004582     t=      471.5
 GROUPROTATION> Rotating group COO by     167.0186529850684     
 GROUPROTATION> Rotating group NH2 by    -139.9747181146682     
 GROUPROTATION> Rotating group CH2CH31 by     35.63086307880148     
 GROUPROTATION> Rotating group CH2CH32 by     154.7182203155322     
Qu       3412 E=      -85.9807177982 steps=  225 RMS= 0.67530E-04 Markov E=    -85.06500311     t=      471.6
 GROUPROTATION> Rotating group NH2 by    -87.10576711413876     
 GROUPROTATION> Rotating group O2CH2CH3 by     132.6469630972555     
Qu       3413 E=      -85.7073649360 steps=  278 RMS= 0.90536E-04 Markov E=    -85.98071780     t=      471.8
 GROUPROTATION> Rotating group COO by     82.86959378675961     
 GROUPROTATION> Rotating group NH2 by     169.4750051718530     
 GROUPROTATION> Rotating group AMIDE by    -168.8403655444077     
 GROUPROTATION> Rotating group 2CH2CH3 by     38.64237392993429     
Qu       3414 E=      -83.2596890091 steps=  247 RMS= 0.78302E-04 Markov E=    -85.70736494     t=      471.9
 GROUPROTATION> Rotating group COO by    -20.47464719353320     
 GROUPROTATION> Rotating group NH2 by    -163.3305271346605     
 GROUPROTATION> Rotating group CH2CH32 by     48.71495967248191     
Qu       3415 E=      -84.6874347552 steps=  237 RMS= 0.73374E-04 Markov E=    -85.70736494     t=      472.0
 GROUPROTATION> Rotating group COO by     83.47954476217961     
 GROUPROTATION> Rotating group NH2 by     85.46247435476076     
 GROUPROTATION> Rotating group CH2CH32 by     37.85108161372830     
Qu       3416 E=      -85.7073649714 steps=  230 RMS= 0.54302E-04 Markov E=    -84.68743476     t=      472.2
 GROUPROTATION> Rotating group COO by     62.83254956062800     
Qu       3417 E=      -85.7073648744 steps=  213 RMS= 0.46507E-04 Markov E=    -85.70736497     t=      472.3
 GROUPROTATION> Rotating group COO by    -122.2089834354462     
 GROUPROTATION> Rotating group NH2 by    -102.2327175429093     
Qu       3418 E=      -84.6891737057 steps=  201 RMS= 0.89234E-04 Markov E=    -85.70736487     t=      472.4
 GROUPROTATION> Rotating group COO by     2.687132776446575     
 GROUPROTATION> Rotating group NH2 by    -130.9505930558818     
Qu       3419 E=      -84.6874347048 steps=  214 RMS= 0.93122E-04 Markov E=    -85.70736487     t=      472.5
 GROUPROTATION> Rotating group COO by     135.4411706580160     
 GROUPROTATION> Rotating group NH2 by    -118.7234052872250     
 GROUPROTATION> Rotating group AMIDE by    -137.9056866408685     
 GROUPROTATION> Rotating group CH2CH31 by     103.8488475682595     
 GROUPROTATION> Rotating group CH2CH32 by     21.17475124031294     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.0692858683858     
Qu       3420 E=      -83.3524080422 steps=  219 RMS= 0.79130E-04 Markov E=    -85.70736487     t=      472.6
 GROUPROTATION> Rotating group NH2 by     60.25835784923041     
 GROUPROTATION> Rotating group CH2CH31 by    -93.01023509778049     
Qu       3421 E=      -85.4861750856 steps=  214 RMS= 0.98985E-04 Markov E=    -85.70736487     t=      472.8
 GROUPROTATION> Rotating group AMIDE by     97.71274237940194     
 GROUPROTATION> Rotating group O2CH2CH3 by     106.8918510172283     
Qu       3422 E=      -82.1991132478 steps=  279 RMS= 0.60272E-04 Markov E=    -85.48617509     t=      472.9
 GROUPROTATION> Rotating group CH2CH31 by     130.6996808265500     
Qu       3423 E=      -85.7073649722 steps=  216 RMS= 0.46568E-04 Markov E=    -85.48617509     t=      473.0
 GROUPROTATION> Rotating group AMIDE by    -81.26216134799392     
 GROUPROTATION> Rotating group CH2CH32 by     87.17037496597891     
 GROUPROTATION> Rotating group O2CH2CH3 by     50.56501753615250     
Qu       3424 E=      -84.2817025190 steps=  324 RMS= 0.91858E-04 Markov E=    -85.70736497     t=      473.2
 GROUPROTATION> Rotating group COO by     78.05076384087819     
 GROUPROTATION> Rotating group NH2 by     127.6886659920819     
 GROUPROTATION> Rotating group CH2CH32 by     83.82196813096569     
 GROUPROTATION> Rotating group 2CH2CH3 by     22.31663225138868     
 GROUPROTATION> Rotating group O2CH2CH3 by    -33.86462064900910     
Qu       3425 E=      -83.8327648975 steps=  227 RMS= 0.74542E-04 Markov E=    -85.70736497     t=      473.4
 GROUPROTATION> Rotating group AMIDE by    -51.65902964113793     
Qu       3426 E=      -85.7073649297 steps=  233 RMS= 0.49370E-04 Markov E=    -85.70736497     t=      473.5
 GROUPROTATION> Rotating group NH2 by     113.3151132373570     
 GROUPROTATION> Rotating group AMIDE by     130.4721330220426     
 GROUPROTATION> Rotating group CH2CH31 by     68.57322669733483     
 GROUPROTATION> Rotating group CH2CH32 by    -97.28501142067321     
 GROUPROTATION> Rotating group O2CH2CH3 by     120.7975601509075     
Qu       3427 E=      -82.3594176713 steps=  242 RMS= 0.88465E-04 Markov E=    -85.70736493     t=      473.6
 GROUPROTATION> Rotating group COO by    -71.49564799550673     
 GROUPROTATION> Rotating group NH2 by    -145.4878183681579     
 GROUPROTATION> Rotating group CH2CH31 by     69.81097530463497     
Qu       3428 E=      -79.7107406623 steps=  235 RMS= 0.50831E-04 Markov E=    -82.35941767     t=      473.8
 GROUPROTATION> Rotating group NH2 by     112.8213595013056     
Qu       3429 E=      -81.4591838607 steps=  188 RMS= 0.75401E-04 Markov E=    -82.35941767     t=      473.9
 GROUPROTATION> Rotating group COO by    -34.18164641919851     
 GROUPROTATION> Rotating group NH2 by     99.24592544114533     
 GROUPROTATION> Rotating group AMIDE by    -23.01238429694530     
 GROUPROTATION> Rotating group 2CH2CH3 by     99.08959155164813     
 GROUPROTATION> Rotating group O2CH2CH3 by     111.6249945589469     
Qu       3430 E=      -79.1889243485 steps=  301 RMS= 0.75302E-04 Markov E=    -81.45918386     t=      474.0
 GROUPROTATION> Rotating group COO by    -17.75547118195450     
 GROUPROTATION> Rotating group NH2 by     12.51834959020833     
Qu       3431 E=      -81.4591840667 steps=  194 RMS= 0.66495E-04 Markov E=    -81.45918386     t=      474.1
 GROUPROTATION> Rotating group NH2 by     160.8332726094435     
 GROUPROTATION> Rotating group AMIDE by     106.8689069691640     
 GROUPROTATION> Rotating group CH2CH31 by     83.72817485607230     
Qu       3432 E=      -82.6259191536 steps=  243 RMS= 0.70244E-04 Markov E=    -81.45918407     t=      474.3
 GROUPROTATION> Rotating group COO by     48.01854130364505     
 GROUPROTATION> Rotating group NH2 by     109.2284577990720     
 GROUPROTATION> Rotating group AMIDE by     51.65305723749017     
 GROUPROTATION> Rotating group CH2CH32 by     96.93807823873914     
Qu       3433 E=      -84.5796310955 steps=  297 RMS= 0.73447E-04 Markov E=    -82.62591915     t=      474.4
 GROUPROTATION> Rotating group COO by     59.61572875211392     
 GROUPROTATION> Rotating group NH2 by    -97.88931055312646     
Qu       3434 E=      -85.2350258592 steps=  217 RMS= 0.46130E-04 Markov E=    -84.57963110     t=      474.6
 GROUPROTATION> Rotating group NH2 by     135.8509309957008     
 GROUPROTATION> Rotating group AMIDE by     132.9678849701558     
 GROUPROTATION> Rotating group CH2CH32 by    -80.78418384999492     
Qu       3435 E=      -79.7894909036 steps=  325 RMS= 0.69396E-04 Markov E=    -85.23502586     t=      474.8
 GROUPROTATION> Rotating group COO by    -143.3486641384572     
 GROUPROTATION> Rotating group CH2CH31 by    -49.82586930660881     
 GROUPROTATION> Rotating group 2CH2CH3 by     59.94175112891126     
Qu       3436 E=      -85.2305580738 steps=  274 RMS= 0.67641E-04 Markov E=    -85.23502586     t=      474.9
 GROUPROTATION> Rotating group COO by    -116.9955720707056     
 GROUPROTATION> Rotating group NH2 by     48.33683444825676     
Qu       3437 E=      -85.2350258484 steps=  215 RMS= 0.40297E-04 Markov E=    -85.23055807     t=      475.0
 GROUPROTATION> Rotating group AMIDE by    -16.16670774826369     
Qu       3438 E=      -85.2350257369 steps=  203 RMS= 0.93778E-04 Markov E=    -85.23502585     t=      475.2
 GROUPROTATION> Rotating group COO by    -179.3888193471869     
 GROUPROTATION> Rotating group NH2 by     161.7799503107391     
 GROUPROTATION> Rotating group AMIDE by    -14.79916592530560     
 GROUPROTATION> Rotating group 2CH2CH3 by    -76.98522008875653     
 GROUPROTATION> Rotating group O2CH2CH3 by    -159.3222762628845     
Qu       3439 E=      -86.6129568429 steps=  306 RMS= 0.91669E-04 Markov E=    -85.23502574     t=      475.3
 GROUPROTATION> Rotating group COO by    -81.23282806950995     
 GROUPROTATION> Rotating group NH2 by     70.07077754432483     
Qu       3440 E=      -86.1420990577 steps=  232 RMS= 0.51228E-04 Markov E=    -86.61295684     t=      475.5
 GROUPROTATION> Rotating group COO by     117.4889483387506     
 GROUPROTATION> Rotating group NH2 by    -99.52189879586744     
 GROUPROTATION> Rotating group AMIDE by    -102.7958034836970     
 GROUPROTATION> Rotating group CH2CH31 by     129.3310375496731     
 GROUPROTATION> Rotating group O2CH2CH3 by    -110.4978174023320     
Qu       3441 E=      -81.7309190004 steps=  250 RMS= 0.96817E-04 Markov E=    -86.14209906     t=      475.6
 GROUPROTATION> Rotating group NH2 by    -83.25145364469364     
 GROUPROTATION> Rotating group AMIDE by     10.50437743406911     
 GROUPROTATION> Rotating group CH2CH31 by     47.35877812393479     
 GROUPROTATION> Rotating group CH2CH32 by    -161.0988007649048     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.78887851896674     
Qu       3442 E=      -83.4086644785 steps=  254 RMS= 0.55084E-04 Markov E=    -86.14209906     t=      475.7
 GROUPROTATION> Rotating group COO by    -74.40782874996945     
 GROUPROTATION> Rotating group NH2 by    -176.9361673291650     
 GROUPROTATION> Rotating group CH2CH32 by    -71.67130019200955     
 GROUPROTATION> Rotating group O2CH2CH3 by    -140.0574391869693     
Qu       3443 E=      -81.9902107903 steps=  251 RMS= 0.99463E-04 Markov E=    -86.14209906     t=      475.9
 GROUPROTATION> Rotating group AMIDE by    -14.63222926847214     
 GROUPROTATION> Rotating group CH2CH32 by     63.51589419126184     
Qu       3444 E=      -85.4385927455 steps=  234 RMS= 0.51629E-04 Markov E=    -86.14209906     t=      476.0
 GROUPROTATION> Rotating group NH2 by    -76.62084714313272     
 GROUPROTATION> Rotating group AMIDE by     1.373645882817272     
 GROUPROTATION> Rotating group CH2CH31 by    -109.2556006408266     
Qu       3445 E=      -85.3208546833 steps=  238 RMS= 0.63156E-04 Markov E=    -85.43859275     t=      476.1
 GROUPROTATION> Rotating group NH2 by     31.64073936764479     
 GROUPROTATION> Rotating group AMIDE by    -155.9843245225266     
 GROUPROTATION> Rotating group CH2CH31 by     30.29061652012866     
 GROUPROTATION> Rotating group CH2CH32 by     152.1525803325196     
 GROUPROTATION> Rotating group 2CH2CH3 by    -132.6000337762568     
Qu       3446 E=      -82.3824398091 steps=  292 RMS= 0.79724E-04 Markov E=    -85.32085468     t=      476.3
 GROUPROTATION> Rotating group COO by     3.244816590394533     
 GROUPROTATION> Rotating group 2CH2CH3 by    -133.2345871508284     
 GROUPROTATION> Rotating group O2CH2CH3 by     116.1483309864614     
Qu       3447 E=      -83.8061164878 steps=  297 RMS= 0.60762E-04 Markov E=    -82.38243981     t=      476.5
 GROUPROTATION> Rotating group COO by     27.52677302064581     
 GROUPROTATION> Rotating group NH2 by    -69.63497036833080     
 GROUPROTATION> Rotating group AMIDE by     82.48958074353784     
 GROUPROTATION> Rotating group CH2CH31 by     11.84351901078080     
Qu       3448 E=      -84.0255288752 steps=  262 RMS= 0.37218E-04 Markov E=    -83.80611649     t=      476.6
 GROUPROTATION> Rotating group NH2 by     27.01598868343105     
 GROUPROTATION> Rotating group AMIDE by    -71.77444486919210     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.2353211259991     
 GROUPROTATION> Rotating group O2CH2CH3 by     16.14243994419443     
Qu       3449 E=      -82.0318777681 steps=  242 RMS= 0.51575E-04 Markov E=    -84.02552888     t=      476.8
 GROUPROTATION> Rotating group COO by     151.5741907098162     
 GROUPROTATION> Rotating group CH2CH31 by    -73.77308803607387     
Qu       3450 E=      -82.0719325683 steps=  217 RMS= 0.33407E-04 Markov E=    -84.02552888     t=      476.9
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     100.7554117767192     
Qu       3451 E=      -82.0743291004 steps=  224 RMS= 0.64672E-04 Markov E=    -82.07193257     t=      477.0
 GROUPROTATION> Rotating group COO by    -137.2311637060383     
 GROUPROTATION> Rotating group AMIDE by     45.55204652180790     
 GROUPROTATION> Rotating group CH2CH31 by    -160.4463003915764     
Qu       3452 E=      -83.7844566265 steps=  259 RMS= 0.65504E-04 Markov E=    -82.07432910     t=      477.2
 GROUPROTATION> Rotating group AMIDE by     54.07309680550402     
 GROUPROTATION> Rotating group CH2CH31 by    -156.3467984003524     
Qu       3453 E=      -84.0227372525 steps=  281 RMS= 0.88044E-04 Markov E=    -83.78445663     t=      477.3
 GROUPROTATION> Rotating group NH2 by    -109.0385072780845     
 GROUPROTATION> Rotating group AMIDE by     13.87053852459234     
 GROUPROTATION> Rotating group CH2CH31 by    -29.10435310232997     
Qu       3454 E=      -83.0200594686 steps=  216 RMS= 0.89598E-04 Markov E=    -84.02273725     t=      477.4
 GROUPROTATION> Rotating group COO by    -52.79603888156364     
 GROUPROTATION> Rotating group NH2 by     175.1910221444878     
 GROUPROTATION> Rotating group AMIDE by     104.3687679204662     
 GROUPROTATION> Rotating group CH2CH31 by     93.28907331692854     
 GROUPROTATION> Rotating group O2CH2CH3 by     80.14206620021044     
Qu       3455 E=      -85.8153426514 steps=  318 RMS= 0.49282E-04 Markov E=    -83.02005947     t=      477.6
 GROUPROTATION> Rotating group COO by     2.770712220374438     
 GROUPROTATION> Rotating group NH2 by     43.01296757636080     
Qu       3456 E=      -85.8153424210 steps=  205 RMS= 0.94919E-04 Markov E=    -85.81534265     t=      477.7
 GROUPROTATION> Rotating group NH2 by    -57.16863569535422     
 GROUPROTATION> Rotating group AMIDE by    -137.0993411150385     
Qu       3457 E=      -83.5886124964 steps=  235 RMS= 0.23206E-04 Markov E=    -85.81534242     t=      477.9
 GROUPROTATION> Rotating group CH2CH32 by     126.5523229648433     
Qu       3458 E=      -83.4615625556 steps=  205 RMS= 0.59173E-04 Markov E=    -83.58861250     t=      478.0
 GROUPROTATION> Rotating group AMIDE by     40.50524220434507     
 GROUPROTATION> Rotating group CH2CH31 by    -101.6964101067765     
 GROUPROTATION> Rotating group O2CH2CH3 by     136.9597943797808     
Qu       3459 E=      -82.2361336001 steps=  262 RMS= 0.63215E-04 Markov E=    -83.46156256     t=      478.1
 GROUPROTATION> Rotating group NH2 by    -15.90619539058368     
 GROUPROTATION> Rotating group CH2CH32 by     73.52580430786372     
Qu       3460 E=      -82.0149571384 steps=  244 RMS= 0.24098E-04 Markov E=    -82.23613360     t=      478.3
 GROUPROTATION> Rotating group COO by     142.1612580716104     
 GROUPROTATION> Rotating group NH2 by     108.6729551320101     
 GROUPROTATION> Rotating group 2CH2CH3 by     41.08724286951568     
Qu       3461 E=      -81.9559095858 steps=  225 RMS= 0.96211E-04 Markov E=    -82.01495714     t=      478.4
 GROUPROTATION> Rotating group NH2 by    -178.8618972100070     
 GROUPROTATION> Rotating group AMIDE by    -48.32358556248565     
 GROUPROTATION> Rotating group CH2CH31 by     134.3498065312136     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.51248116007470     
Qu       3462 E=      -79.5479217143 steps=  249 RMS= 0.30568E-04 Markov E=    -81.95590959     t=      478.5
 GROUPROTATION> Rotating group NH2 by    -137.8787041800450     
 GROUPROTATION> Rotating group 2CH2CH3 by     93.64779573169309     
Qu       3463 E=      -80.1967740575 steps=  223 RMS= 0.37963E-04 Markov E=    -81.95590959     t=      478.6
 GROUPROTATION> Rotating group COO by     137.2865132995082     
 GROUPROTATION> Rotating group NH2 by     172.2349235467614     
 GROUPROTATION> Rotating group AMIDE by    -2.304356300319155     
 GROUPROTATION> Rotating group 2CH2CH3 by     11.56845198535739     
Qu       3464 E=      -81.0908891491 steps=  207 RMS= 0.73504E-04 Markov E=    -81.95590959     t=      478.8
 GROUPROTATION> Rotating group COO by     85.17500976151804     
 GROUPROTATION> Rotating group CH2CH31 by    -66.44094724451276     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.8487906390131     
Qu       3465 E=      -74.2919742738 steps=  249 RMS= 0.75362E-04 Markov E=    -81.95590959     t=      478.9
 GROUPROTATION> Rotating group COO by    -59.53922901413525     
 GROUPROTATION> Rotating group NH2 by     62.70828450331988     
 GROUPROTATION> Rotating group CH2CH31 by    -115.5619160558355     
 GROUPROTATION> Rotating group 2CH2CH3 by     12.37349454925943     
Qu       3466 E=      -82.0172314176 steps=  217 RMS= 0.43313E-04 Markov E=    -81.95590959     t=      479.0
 GROUPROTATION> Rotating group COO by     157.0836772579261     
 GROUPROTATION> Rotating group NH2 by    -72.72120168530604     
 GROUPROTATION> Rotating group AMIDE by    -111.3200437374125     
 GROUPROTATION> Rotating group CH2CH32 by    -33.07685022460846     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.6051518616388     
Qu       3467 E=      -76.0183057810 steps=  297 RMS= 0.68715E-04 Markov E=    -82.01723142     t=      479.2
 GROUPROTATION> Rotating group COO by    -53.89932545527427     
 GROUPROTATION> Rotating group NH2 by     4.955133687406672     
 GROUPROTATION> Rotating group AMIDE by    -158.8536799262845     
Qu       3468 E=      -83.5825549504 steps=  244 RMS= 0.90774E-04 Markov E=    -82.01723142     t=      479.3
 GROUPROTATION> Rotating group NH2 by    -18.01413657345318     
 GROUPROTATION> Rotating group CH2CH31 by     44.83322960901007     
 GROUPROTATION> Rotating group CH2CH32 by     52.93949970855251     
 GROUPROTATION> Rotating group 2CH2CH3 by     138.1172216461882     
Qu       3469 E=      -79.7261412029 steps=  205 RMS= 0.79433E-04 Markov E=    -83.58255495     t=      479.4
 GROUPROTATION> Rotating group COO by     160.2892966100339     
Qu       3470 E=      -83.5872610213 steps=  192 RMS= 0.85427E-04 Markov E=    -83.58255495     t=      479.5
 GROUPROTATION> Rotating group COO by    -118.1814359428845     
 GROUPROTATION> Rotating group NH2 by    -38.54367032809645     
 GROUPROTATION> Rotating group AMIDE by    -167.9156435460308     
Qu       3471 E=      -82.0172313081 steps=  217 RMS= 0.52874E-04 Markov E=    -83.58726102     t=      479.7
 GROUPROTATION> Rotating group COO by    -15.58090058508601     
Qu       3472 E=      -83.5872608369 steps=  189 RMS= 0.73620E-04 Markov E=    -83.58726102     t=      479.8
 GROUPROTATION> Rotating group COO by     135.4232236193401     
 GROUPROTATION> Rotating group O2CH2CH3 by    -67.95162260005775     
Qu       3473 E=      -85.7309918733 steps=  330 RMS= 0.57992E-04 Markov E=    -83.58726084     t=      480.0
 GROUPROTATION> Rotating group COO by    -10.18211414930662     
 GROUPROTATION> Rotating group CH2CH32 by     117.7046861197985     
Qu       3474 E=      -86.0619501749 steps=  213 RMS= 0.42387E-04 Markov E=    -85.73099187     t=      480.1
 GROUPROTATION> Rotating group COO by     135.9339590840207     
 GROUPROTATION> Rotating group 2CH2CH3 by    -79.60640202612163     
 GROUPROTATION> Rotating group O2CH2CH3 by     152.5490225284271     
Qu       3475 E=      -83.9096651477 steps=  316 RMS= 0.55310E-04 Markov E=    -86.06195017     t=      480.3
 GROUPROTATION> Rotating group COO by    -93.34623125379373     
 GROUPROTATION> Rotating group NH2 by    -22.12507723680553     
 GROUPROTATION> Rotating group CH2CH31 by    -68.23290115047230     
Qu       3476 E=      -85.3535423226 steps=  227 RMS= 0.92696E-04 Markov E=    -86.06195017     t=      480.4
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.81856675849198     
Qu       3477 E=      -85.3535425307 steps=  221 RMS= 0.25479E-04 Markov E=    -85.35354232     t=      480.5
 GROUPROTATION> Rotating group COO by     55.08154590780754     
 GROUPROTATION> Rotating group AMIDE by    -101.7915766598138     
 GROUPROTATION> Rotating group CH2CH32 by    -126.5948599673827     
Qu       3478 E=      -81.9067939077 steps=  283 RMS= 0.66229E-04 Markov E=    -85.35354253     t=      480.7
 GROUPROTATION> Rotating group COO by    -167.7764388286023     
 GROUPROTATION> Rotating group NH2 by     158.4382914594507     
 GROUPROTATION> Rotating group CH2CH31 by     78.23666927843590     
Qu       3479 E=      -85.7389514808 steps=  226 RMS= 0.16670E-04 Markov E=    -85.35354253     t=      480.8
 GROUPROTATION> Rotating group COO by    -139.6792996229555     
 GROUPROTATION> Rotating group NH2 by     160.8206742700069     
 GROUPROTATION> Rotating group AMIDE by    -38.82940213012103     
 GROUPROTATION> Rotating group CH2CH32 by    -7.553958036565420     
Qu       3480 E=      -86.7951643984 steps=  223 RMS= 0.42554E-04 Markov E=    -85.73895148     t=      480.9
 GROUPROTATION> Rotating group AMIDE by     86.15162734822997     
 GROUPROTATION> Rotating group CH2CH31 by     137.6112361462254     
 GROUPROTATION> Rotating group CH2CH32 by    -105.0365179322984     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.60402905042352     
 GROUPROTATION> Rotating group O2CH2CH3 by    -32.13681189050288     
Qu       3481 E=      -86.4697261588 steps=  280 RMS= 0.40323E-04 Markov E=    -86.79516440     t=      481.1
 GROUPROTATION> Rotating group COO by     121.7361274072873     
 GROUPROTATION> Rotating group NH2 by     16.89994362169674     
 GROUPROTATION> Rotating group 2CH2CH3 by     22.30370958545622     
Qu       3482 E=      -86.4724468008 steps=  233 RMS= 0.63820E-04 Markov E=    -86.46972616     t=      481.2
 GROUPROTATION> Rotating group COO by     154.0577052561322     
 GROUPROTATION> Rotating group NH2 by     42.70326313365716     
 GROUPROTATION> Rotating group CH2CH31 by    -31.59096097275625     
 GROUPROTATION> Rotating group 2CH2CH3 by     172.9371884391813     
Qu       3483 E=      -85.5944190532 steps=  294 RMS= 0.53025E-04 Markov E=    -86.47244680     t=      481.4
 GROUPROTATION> Rotating group AMIDE by     80.00613322642516     
 GROUPROTATION> Rotating group CH2CH32 by    -163.3553654414426     
Qu       3484 E=      -87.2219909159 steps=  273 RMS= 0.75718E-04 Markov E=    -86.47244680     t=      481.5
 GROUPROTATION> Rotating group COO by     173.1056814268073     
 GROUPROTATION> Rotating group CH2CH31 by     44.23093803253899     
 GROUPROTATION> Rotating group CH2CH32 by    -13.21590968554929     
Qu       3485 E=      -87.2220079181 steps=  231 RMS= 0.23158E-04 Markov E=    -87.22199092     t=      481.7
 GROUPROTATION> Rotating group COO by    -126.2871342856797     
 GROUPROTATION> Rotating group AMIDE by    -163.7898235401175     
Qu       3486 E=      -85.3082602867 steps=  213 RMS= 0.98068E-04 Markov E=    -87.22200792     t=      481.8
 GROUPROTATION> Rotating group COO by     65.69132416430978     
 GROUPROTATION> Rotating group NH2 by     27.16471104992592     
 GROUPROTATION> Rotating group AMIDE by    -48.89449931638082     
 GROUPROTATION> Rotating group CH2CH32 by    -52.75556991163009     
Qu       3487 E=      -87.2220079169 steps=  236 RMS= 0.91301E-04 Markov E=    -87.22200792     t=      481.9
 GROUPROTATION> Rotating group NH2 by     64.37126020725528     
 GROUPROTATION> Rotating group CH2CH32 by    -142.6533684237218     
Qu       3488 E=      -83.4037843640 steps=  265 RMS= 0.83836E-04 Markov E=    -87.22200792     t=      482.1
 GROUPROTATION> Rotating group COO by     87.36345576870613     
 GROUPROTATION> Rotating group NH2 by    -141.3107773681702     
 GROUPROTATION> Rotating group CH2CH31 by    -33.52839097275328     
 GROUPROTATION> Rotating group CH2CH32 by     149.1199667102037     
 GROUPROTATION> Rotating group O2CH2CH3 by     122.6480101560626     
Qu       3489 E=      -84.6404844873 steps=  280 RMS= 0.88461E-04 Markov E=    -87.22200792     t=      482.2
 GROUPROTATION> Rotating group NH2 by     165.7038318251536     
 GROUPROTATION> Rotating group AMIDE by    -175.6810409984879     
 GROUPROTATION> Rotating group CH2CH32 by    -166.9245495596898     
Qu       3490 E=      -81.8445565570 steps=  264 RMS= 0.52090E-04 Markov E=    -87.22200792     t=      482.4
 GROUPROTATION> Rotating group COO by     55.48663727865028     
 GROUPROTATION> Rotating group NH2 by     146.0085347986949     
 GROUPROTATION> Rotating group CH2CH31 by    -21.38170609834814     
Qu       3491 E=      -81.0699640384 steps=  218 RMS= 0.56696E-04 Markov E=    -81.84455656     t=      482.5
 GROUPROTATION> Rotating group COO by    -146.6234464425904     
 GROUPROTATION> Rotating group CH2CH31 by    -118.6451347342163     
 GROUPROTATION> Rotating group 2CH2CH3 by     62.57041471015989     
 GROUPROTATION> Rotating group O2CH2CH3 by     161.5781713789242     
Qu       3492 E=      -81.4544542546 steps=  261 RMS= 0.84939E-04 Markov E=    -81.06996404     t=      482.6
 GROUPROTATION> Rotating group AMIDE by     108.0236379965172     
 GROUPROTATION> Rotating group CH2CH31 by    -33.32960998029769     
Qu       3493 E=      -84.1706330789 steps=  215 RMS= 0.32814E-04 Markov E=    -81.45445425     t=      482.8
 GROUPROTATION> Rotating group AMIDE by     126.9112757787783     
 GROUPROTATION> Rotating group CH2CH31 by     15.52978673883897     
 GROUPROTATION> Rotating group CH2CH32 by    -157.9197864705836     
 GROUPROTATION> Rotating group O2CH2CH3 by     36.52523087012649     
Qu       3494 E=      -81.1485650283 steps=  276 RMS= 0.89345E-04 Markov E=    -84.17063308     t=      482.9
 GROUPROTATION> Rotating group COO by    -60.41258322519175     
 GROUPROTATION> Rotating group AMIDE by     174.0291283953605     
Qu       3495 E=      -81.4544542560 steps=  225 RMS= 0.23256E-04 Markov E=    -84.17063308     t=      483.0
 GROUPROTATION> Rotating group NH2 by    -161.8453602520918     
 GROUPROTATION> Rotating group AMIDE by     141.3836534476598     
 GROUPROTATION> Rotating group CH2CH32 by     95.50555096603917     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.307219562026722     
Qu       3496 E=      -80.8260271531 steps=  255 RMS= 0.71107E-04 Markov E=    -81.45445426     t=      483.2
 GROUPROTATION> Rotating group NH2 by    -18.02990880572182     
 GROUPROTATION> Rotating group CH2CH32 by     51.66154822826522     
 GROUPROTATION> Rotating group 2CH2CH3 by    -27.54846995337923     
 GROUPROTATION> Rotating group O2CH2CH3 by    -122.4458518542348     
Qu       3497 E=      -83.6636847465 steps=  248 RMS= 0.95776E-04 Markov E=    -81.45445426     t=      483.3
 GROUPROTATION> Rotating group COO by    -153.0666358193718     
 GROUPROTATION> Rotating group NH2 by    -95.63204098506642     
Qu       3498 E=      -84.4353373101 steps=  202 RMS= 0.85149E-04 Markov E=    -83.66368475     t=      483.4
 GROUPROTATION> Rotating group NH2 by    -63.58002663020994     
 GROUPROTATION> Rotating group CH2CH31 by    -88.61982848881003     
 GROUPROTATION> Rotating group CH2CH32 by    -144.3129753922834     
Qu       3499 E=      -82.1172286954 steps=  229 RMS= 0.92526E-04 Markov E=    -84.43533731     t=      483.6
 GROUPROTATION> Rotating group COO by    -171.9465935305863     
 GROUPROTATION> Rotating group CH2CH31 by    -22.50265546210956     
Qu       3500 E=      -84.4365202767 steps=  212 RMS= 0.86544E-04 Markov E=    -84.43533731     t=      483.7
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     172.9941153038630     
 GROUPROTATION> Rotating group NH2 by     168.2189565875835     
 GROUPROTATION> Rotating group CH2CH32 by    -9.130588790451476     
 GROUPROTATION> Rotating group O2CH2CH3 by     68.68440481136818     
Qu       3501 E=      -83.6630179965 steps=  279 RMS= 0.81043E-04 Markov E=    -84.43652028     t=      483.9
 GROUPROTATION> Rotating group COO by    -135.3890786644165     
 GROUPROTATION> Rotating group NH2 by     3.960849953235676     
Qu       3502 E=      -83.6636845976 steps=  201 RMS= 0.88941E-04 Markov E=    -83.66301800     t=      484.0
 GROUPROTATION> Rotating group COO by     107.8634582364833     
 GROUPROTATION> Rotating group NH2 by     107.7728143203594     
 GROUPROTATION> Rotating group AMIDE by     75.01598927552438     
 GROUPROTATION> Rotating group CH2CH31 by     23.58152062458701     
 GROUPROTATION> Rotating group 2CH2CH3 by    -10.13503183982952     
Qu       3503 E=      -84.6569064758 steps=  242 RMS= 0.81749E-04 Markov E=    -83.66368460     t=      484.1
 GROUPROTATION> Rotating group COO by    -68.09833551511305     
 GROUPROTATION> Rotating group AMIDE by     53.33442120243845     
 GROUPROTATION> Rotating group CH2CH31 by     165.0749640174676     
Qu       3504 E=      -81.2182927842 steps=  251 RMS= 0.44517E-04 Markov E=    -84.65690648     t=      484.3
 GROUPROTATION> Rotating group COO by    -52.57810883187442     
 GROUPROTATION> Rotating group NH2 by    -165.7606725688204     
 GROUPROTATION> Rotating group CH2CH32 by     126.6110634773510     
Qu       3505 E=      -83.2542019846 steps=  216 RMS= 0.84172E-04 Markov E=    -84.65690648     t=      484.4
 GROUPROTATION> Rotating group COO by     116.3378626354492     
 GROUPROTATION> Rotating group NH2 by    -56.96009999962521     
 GROUPROTATION> Rotating group CH2CH32 by    -145.3824128234379     
 GROUPROTATION> Rotating group 2CH2CH3 by     98.68874913839284     
 GROUPROTATION> Rotating group O2CH2CH3 by     78.94444995026855     
Qu       3506 E=      -81.7386849620 steps=  353 RMS= 0.85663E-04 Markov E=    -84.65690648     t=      484.6
 GROUPROTATION> Rotating group COO by     132.3358428512904     
 GROUPROTATION> Rotating group NH2 by     98.18918632446399     
 GROUPROTATION> Rotating group AMIDE by     38.21242782294585     
 GROUPROTATION> Rotating group CH2CH32 by    -92.83374601098133     
 GROUPROTATION> Rotating group O2CH2CH3 by     142.7017038951279     
Qu       3507 E=      -77.0968675083 steps=  244 RMS= 0.53751E-04 Markov E=    -81.73868496     t=      484.7
 GROUPROTATION> Rotating group COO by     137.9998108713893     
Qu       3508 E=      -81.7405512484 steps=  204 RMS= 0.88211E-04 Markov E=    -81.73868496     t=      484.8
 GROUPROTATION> Rotating group NH2 by     1.165330806546594     
 GROUPROTATION> Rotating group CH2CH32 by    -17.44685042196020     
Qu       3509 E=      -81.7405512029 steps=  195 RMS= 0.57410E-04 Markov E=    -81.74055125     t=      484.9
 GROUPROTATION> Rotating group CH2CH32 by    -155.3422516403077     
 GROUPROTATION> Rotating group 2CH2CH3 by    -26.12299558227765     
Qu       3510 E=      -80.4672441360 steps=  252 RMS= 0.35816E-04 Markov E=    -81.74055120     t=      485.1
 GROUPROTATION> Rotating group NH2 by    -63.62060930147310     
 GROUPROTATION> Rotating group CH2CH31 by     102.2767078385751     
 GROUPROTATION> Rotating group CH2CH32 by    -15.85968204617935     
 GROUPROTATION> Rotating group O2CH2CH3 by     17.27588922036896     
Qu       3511 E=      -80.2335906053 steps=  219 RMS= 0.66021E-04 Markov E=    -81.74055120     t=      485.2
 GROUPROTATION> Rotating group AMIDE by    -89.20120273149428     
 GROUPROTATION> Rotating group 2CH2CH3 by    -14.60144597386021     
Qu       3512 E=      -83.6313441193 steps=  264 RMS= 0.38799E-04 Markov E=    -81.74055120     t=      485.4
 GROUPROTATION> Rotating group CH2CH31 by     45.17529248870800     
 GROUPROTATION> Rotating group 2CH2CH3 by     108.5214933164850     
Qu       3513 E=      -85.7386666751 steps=  241 RMS= 0.91396E-04 Markov E=    -83.63134412     t=      485.5
 GROUPROTATION> Rotating group COO by    -70.96283009480251     
 GROUPROTATION> Rotating group AMIDE by    -78.67514733951072     
Qu       3514 E=      -85.7232166571 steps=  251 RMS= 0.40775E-04 Markov E=    -85.73866668     t=      485.6
 GROUPROTATION> Rotating group COO by     115.3591935743574     
 GROUPROTATION> Rotating group NH2 by    -123.2320275655129     
 GROUPROTATION> Rotating group AMIDE by    -164.5705820371714     
Qu       3515 E=      -82.6835539428 steps=  200 RMS= 0.87038E-04 Markov E=    -85.72321666     t=      485.7
 GROUPROTATION> Rotating group COO by     121.4703495811567     
 GROUPROTATION> Rotating group 2CH2CH3 by    -156.6462021824445     
Qu       3516 E=      -83.6300731337 steps=  241 RMS= 0.55202E-04 Markov E=    -85.72321666     t=      485.9
 GROUPROTATION> Rotating group COO by    -78.97590687575590     
 GROUPROTATION> Rotating group NH2 by    -143.6945701704934     
 GROUPROTATION> Rotating group AMIDE by     59.71932951758843     
 GROUPROTATION> Rotating group CH2CH32 by     129.2433866399439     
 GROUPROTATION> Rotating group 2CH2CH3 by     146.0095073850508     
Qu       3517 E=      -80.6669079253 steps=  329 RMS= 0.69108E-04 Markov E=    -85.72321666     t=      486.1
 GROUPROTATION> Rotating group COO by    -23.17204054781583     
 GROUPROTATION> Rotating group NH2 by     60.74667100312399     
 GROUPROTATION> Rotating group AMIDE by     79.59805349219883     
Qu       3518 E=      -80.6693307259 steps=  258 RMS= 0.29054E-04 Markov E=    -80.66690793     t=      486.2
 GROUPROTATION> Rotating group COO by    -69.14901520392661     
 GROUPROTATION> Rotating group NH2 by    -34.75706546256689     
 GROUPROTATION> Rotating group AMIDE by    -69.95897856873913     
 GROUPROTATION> Rotating group CH2CH32 by     54.98651929936218     
Qu       3519 E=      -80.6693307260 steps=  286 RMS= 0.38813E-04 Markov E=    -80.66933073     t=      486.4
 GROUPROTATION> Rotating group COO by     119.1089976044845     
 GROUPROTATION> Rotating group NH2 by    -101.1447403301785     
 GROUPROTATION> Rotating group AMIDE by    -71.67300414695406     
 GROUPROTATION> Rotating group CH2CH32 by     83.61510160453572     
Qu       3520 E=      -82.8913481673 steps=  270 RMS= 0.36312E-04 Markov E=    -80.66933073     t=      486.5
 GROUPROTATION> Rotating group AMIDE by     94.93843913625069     
 GROUPROTATION> Rotating group CH2CH32 by    -73.99066079877768     
Qu       3521 E=      -82.9309593676 steps=  304 RMS= 0.75725E-04 Markov E=    -82.89134817     t=      486.7
 GROUPROTATION> Rotating group COO by    -59.92569969076295     
 GROUPROTATION> Rotating group NH2 by     71.40971366051879     
 GROUPROTATION> Rotating group 2CH2CH3 by     30.52027079793930     
Qu       3522 E=      -82.7409368792 steps=  223 RMS= 0.30320E-04 Markov E=    -82.93095937     t=      486.8
 GROUPROTATION> Rotating group NH2 by     61.82613080364231     
 GROUPROTATION> Rotating group CH2CH31 by     109.1337005597505     
 GROUPROTATION> Rotating group 2CH2CH3 by    -89.83277966719115     
Qu       3523 E=      -84.8020967806 steps=  336 RMS= 0.59476E-04 Markov E=    -82.93095937     t=      487.0
 GROUPROTATION> Rotating group NH2 by    -155.7950156107532     
 GROUPROTATION> Rotating group CH2CH31 by     14.11324000835684     
 GROUPROTATION> Rotating group 2CH2CH3 by    -15.97905857352368     
 GROUPROTATION> Rotating group O2CH2CH3 by    -169.3564158151794     
Qu       3524 E=      -85.2305580735 steps=  278 RMS= 0.79379E-04 Markov E=    -84.80209678     t=      487.2
 GROUPROTATION> Rotating group AMIDE by    -90.57182598205929     
 GROUPROTATION> Rotating group CH2CH31 by    -45.64123208735170     
 GROUPROTATION> Rotating group CH2CH32 by     160.6148909794861     
 GROUPROTATION> Rotating group 2CH2CH3 by     122.1451807658346     
Qu       3525 E=      -82.0146474672 steps=  274 RMS= 0.68581E-04 Markov E=    -85.23055807     t=      487.3
 GROUPROTATION> Rotating group COO by     62.23731283805064     
 GROUPROTATION> Rotating group NH2 by    -169.3218964239102     
 GROUPROTATION> Rotating group AMIDE by    -95.10166849865323     
 GROUPROTATION> Rotating group CH2CH32 by    -153.1463903509290     
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.72918478889895     
Qu       3526 E=      -66.3574073797 steps=  233 RMS= 0.90451E-04 Markov E=    -85.23055807     t=      487.5
 GROUPROTATION> Rotating group COO by     31.65775963891877     
 GROUPROTATION> Rotating group NH2 by    -18.05163053924125     
 GROUPROTATION> Rotating group AMIDE by     147.6480440913891     
 GROUPROTATION> Rotating group CH2CH31 by     108.7350951087127     
 GROUPROTATION> Rotating group 2CH2CH3 by     6.437095291784267     
 GROUPROTATION> Rotating group O2CH2CH3 by    -157.9287550657052     
Qu       3527 E=      -84.5521066282 steps=  284 RMS= 0.76460E-04 Markov E=    -85.23055807     t=      487.6
 GROUPROTATION> Rotating group COO by    -137.6955646789083     
 GROUPROTATION> Rotating group NH2 by     9.943809200348479     
 GROUPROTATION> Rotating group CH2CH31 by    -119.0727013893240     
Qu       3528 E=      -85.3085373094 steps=  216 RMS= 0.61366E-04 Markov E=    -84.55210663     t=      487.8
 GROUPROTATION> Rotating group AMIDE by     83.77342528913931     
 GROUPROTATION> Rotating group CH2CH31 by     6.566661073060982     
 GROUPROTATION> Rotating group O2CH2CH3 by     121.6721143140798     
Qu       3529 E=      -85.4861753654 steps=  278 RMS= 0.74799E-04 Markov E=    -85.30853731     t=      487.9
 GROUPROTATION> Rotating group COO by    -33.21857127825538     
 GROUPROTATION> Rotating group CH2CH31 by     122.3992997274225     
 GROUPROTATION> Rotating group CH2CH32 by    -44.80591163669261     
Qu       3530 E=      -85.7073649722 steps=  228 RMS= 0.36274E-04 Markov E=    -85.48617537     t=      488.0
 GROUPROTATION> Rotating group COO by     139.1583000004890     
 GROUPROTATION> Rotating group NH2 by     108.5974692572537     
 GROUPROTATION> Rotating group AMIDE by     63.80896217406534     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.122273591532562     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.03461651946864     
Qu       3531 E=      -85.0460234754 steps=  288 RMS= 0.29078E-04 Markov E=    -85.70736497     t=      488.2
 GROUPROTATION> Rotating group COO by     159.7138018241954     
 GROUPROTATION> Rotating group NH2 by     94.40203014383941     
 GROUPROTATION> Rotating group CH2CH31 by    -36.28701537538256     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.8733593510709     
 GROUPROTATION> Rotating group O2CH2CH3 by     67.14486788802627     
Qu       3532 E=      -77.9966710521 steps=  280 RMS= 0.41984E-04 Markov E=    -85.04602348     t=      488.4
 GROUPROTATION> Rotating group COO by    -34.48620513415731     
 GROUPROTATION> Rotating group NH2 by    -125.4957838636606     
 GROUPROTATION> Rotating group AMIDE by    -143.5263015514081     
 GROUPROTATION> Rotating group CH2CH31 by    -119.3142761357990     
Qu       3533 E=      -83.3560233986 steps=  219 RMS= 0.79397E-04 Markov E=    -85.04602348     t=      488.5
 GROUPROTATION> Rotating group COO by     146.7315660003553     
Qu       3534 E=      -85.0438158226 steps=  196 RMS= 0.93433E-04 Markov E=    -85.04602348     t=      488.6
 GROUPROTATION> Rotating group COO by    -172.0347663004641     
 GROUPROTATION> Rotating group NH2 by     136.7617422873264     
 GROUPROTATION> Rotating group 2CH2CH3 by     141.0730304090055     
Qu       3535 E=      -82.7394408450 steps=  239 RMS= 0.64843E-04 Markov E=    -85.04381582     t=      488.7
 GROUPROTATION> Rotating group NH2 by     123.0059017401736     
 GROUPROTATION> Rotating group CH2CH32 by     13.80956323217536     
 GROUPROTATION> Rotating group 2CH2CH3 by    -14.41236648245028     
Qu       3536 E=      -84.6491782014 steps=  220 RMS= 0.56390E-04 Markov E=    -85.04381582     t=      488.8
 GROUPROTATION> Rotating group CH2CH31 by    -89.41359312001062     
 GROUPROTATION> Rotating group CH2CH32 by     157.6826775023004     
Qu       3537 E=      -84.6079155268 steps=  255 RMS= 0.64453E-04 Markov E=    -84.64917820     t=      489.0
 GROUPROTATION> Rotating group COO by     64.47341849591207     
 GROUPROTATION> Rotating group O2CH2CH3 by     163.0490840316351     
Qu       3538 E=      -83.6180301772 steps=  251 RMS= 0.60083E-04 Markov E=    -84.60791553     t=      489.1
 GROUPROTATION> Rotating group COO by    -17.07708165311515     
 GROUPROTATION> Rotating group NH2 by    -134.9103105950631     
 GROUPROTATION> Rotating group AMIDE by    -18.77063316185881     
 GROUPROTATION> Rotating group CH2CH31 by     19.66681755460323     
 GROUPROTATION> Rotating group CH2CH32 by    -135.3078226212207     
Qu       3539 E=      -84.7672750980 steps=  223 RMS= 0.76854E-04 Markov E=    -84.60791553     t=      489.2
 GROUPROTATION> Rotating group COO by     175.2199779384735     
 GROUPROTATION> Rotating group CH2CH32 by     124.7612689309298     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.95208195822215     
Qu       3540 E=      -85.8857209122 steps=  252 RMS= 0.74593E-04 Markov E=    -84.76727510     t=      489.4
 GROUPROTATION> Rotating group COO by    -128.0112746770541     
 GROUPROTATION> Rotating group AMIDE by     48.67745827010430     
Qu       3541 E=      -85.8834601512 steps=  218 RMS= 0.85141E-04 Markov E=    -85.88572091     t=      489.5
 GROUPROTATION> Rotating group COO by    -73.41908059871756     
 GROUPROTATION> Rotating group CH2CH31 by    -48.39946347149738     
 GROUPROTATION> Rotating group CH2CH32 by     135.3532963211435     
Qu       3542 E=      -83.3723551121 steps=  228 RMS= 0.93964E-04 Markov E=    -85.88346015     t=      489.6
 GROUPROTATION> Rotating group COO by     63.11518468649566     
 GROUPROTATION> Rotating group NH2 by    -11.88207049736201     
 GROUPROTATION> Rotating group AMIDE by     32.90943387681776     
 GROUPROTATION> Rotating group O2CH2CH3 by    -20.95009885055756     
Qu       3543 E=      -83.3723551466 steps=  227 RMS= 0.52879E-04 Markov E=    -83.37235511     t=      489.8
 GROUPROTATION> Rotating group COO by    -52.82577755441744     
 GROUPROTATION> Rotating group NH2 by     149.1799972840553     
 GROUPROTATION> Rotating group CH2CH31 by     30.81320406748653     
 GROUPROTATION> Rotating group O2CH2CH3 by     7.392673680225510     
Qu       3544 E=      -83.0068239721 steps=  240 RMS= 0.78328E-04 Markov E=    -83.37235515     t=      489.9
 GROUPROTATION> Rotating group COO by     151.5851884072660     
 GROUPROTATION> Rotating group CH2CH31 by     176.3141734827952     
 GROUPROTATION> Rotating group O2CH2CH3 by     112.2804262225802     
Qu       3545 E=      -84.8542651215 steps=  272 RMS= 0.33505E-04 Markov E=    -83.00682397     t=      490.1
 GROUPROTATION> Rotating group O2CH2CH3 by    -32.16096549819145     
Qu       3546 E=      -84.8542651211 steps=  232 RMS= 0.51718E-04 Markov E=    -84.85426512     t=      490.2
 GROUPROTATION> Rotating group COO by     129.8773687882831     
Qu       3547 E=      -84.8532539237 steps=  212 RMS= 0.56345E-04 Markov E=    -84.85426512     t=      490.3
 GROUPROTATION> Rotating group COO by    -110.2384404326948     
 GROUPROTATION> Rotating group NH2 by     171.9144443565285     
 GROUPROTATION> Rotating group AMIDE by    -13.24810593982581     
Qu       3548 E=      -85.7840497049 steps=  233 RMS= 0.25599E-04 Markov E=    -84.85325392     t=      490.4
 GROUPROTATION> Rotating group COO by    -39.38802286088391     
 GROUPROTATION> Rotating group NH2 by    -166.1810692221763     
 GROUPROTATION> Rotating group CH2CH31 by    -27.18108271013463     
Qu       3549 E=      -84.8542648686 steps=  214 RMS= 0.38698E-04 Markov E=    -85.78404970     t=      490.5
 GROUPROTATION> Rotating group COO by    -10.43632122179103     
 GROUPROTATION> Rotating group NH2 by     91.63206402793780     
 GROUPROTATION> Rotating group CH2CH31 by    -7.875009314505979     
 GROUPROTATION> Rotating group 2CH2CH3 by     70.23948125659561     
 GROUPROTATION> Rotating group O2CH2CH3 by    -71.00648599707132     
Qu       3550 E=      -81.5958044058 steps=  331 RMS= 0.35448E-04 Markov E=    -85.78404970     t=      490.7
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    -64.21265865978715     
 GROUPROTATION> Rotating group NH2 by    -64.50885887990574     
 GROUPROTATION> Rotating group CH2CH32 by    -105.5126518700449     
Qu       3551 E=      -83.2946982028 steps=  243 RMS= 0.86629E-04 Markov E=    -85.78404970     t=      490.9
 GROUPROTATION> Rotating group NH2 by    -15.38219068930244     
 GROUPROTATION> Rotating group CH2CH31 by     144.0719408266990     
 GROUPROTATION> Rotating group CH2CH32 by    -75.92834014599767     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.76005759431833     
 GROUPROTATION> Rotating group O2CH2CH3 by    -83.12582747766578     
Qu       3552 E=      -85.7388628630 steps=  257 RMS= 0.73157E-04 Markov E=    -85.78404970     t=      491.0
 GROUPROTATION> Rotating group COO by     17.95377905159902     
 GROUPROTATION> Rotating group NH2 by     49.25918352695524     
 GROUPROTATION> Rotating group AMIDE by     56.00208093505883     
 GROUPROTATION> Rotating group 2CH2CH3 by     81.28793833946189     
Qu       3553 E=      -86.4513601889 steps=  278 RMS= 0.51883E-04 Markov E=    -85.73886286     t=      491.2
Qu       3554 E=      -86.4513601889 steps=    0 RMS= 0.51883E-04 Markov E=    -86.45136019     t=      491.2
 GROUPROTATION> Rotating group COO by    -170.5340193831464     
 GROUPROTATION> Rotating group CH2CH31 by     31.83084624051699     
 GROUPROTATION> Rotating group CH2CH32 by    -11.39983183154678     
 GROUPROTATION> Rotating group O2CH2CH3 by    -113.1444645620376     
Qu       3555 E=      -85.7232156121 steps=  234 RMS= 0.80450E-04 Markov E=    -86.45136019     t=      491.3
 GROUPROTATION> Rotating group COO by    -81.50748613451783     
 GROUPROTATION> Rotating group NH2 by    -107.2706523717505     
 GROUPROTATION> Rotating group CH2CH32 by     174.8393075247742     
Qu       3556 E=      -85.0613723853 steps=  298 RMS= 0.33233E-04 Markov E=    -85.72321561     t=      491.5
 GROUPROTATION> Rotating group NH2 by     160.7030885950043     
Qu       3557 E=      -85.9088600276 steps=  218 RMS= 0.82086E-04 Markov E=    -85.06137239     t=      491.6
 GROUPROTATION> Rotating group AMIDE by    -41.08672118173579     
 GROUPROTATION> Rotating group CH2CH31 by    -112.8454658757776     
Qu       3558 E=      -85.8995906410 steps=  222 RMS= 0.74733E-04 Markov E=    -85.90886003     t=      491.7
 GROUPROTATION> Rotating group COO by     64.10116676670225     
 GROUPROTATION> Rotating group NH2 by    -5.674108260290393     
 GROUPROTATION> Rotating group CH2CH32 by    -149.4810362622607     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.4831403413629     
Qu       3559 E=      -83.3811672907 steps=  249 RMS= 0.98584E-04 Markov E=    -85.89959064     t=      491.9
 GROUPROTATION> Rotating group NH2 by     123.3876245062280     
 GROUPROTATION> Rotating group 2CH2CH3 by     79.62808597860207     
Qu       3560 E=      -78.8757076328 steps=  255 RMS= 0.48078E-04 Markov E=    -83.38116729     t=      492.0
 GROUPROTATION> Rotating group AMIDE by    -108.7686582620583     
Qu       3561 E=      -80.5838667181 steps=  220 RMS= 0.66619E-04 Markov E=    -83.38116729     t=      492.1
 GROUPROTATION> Rotating group CH2CH31 by     150.5615143437807     
 GROUPROTATION> Rotating group CH2CH32 by     141.8575626999683     
 GROUPROTATION> Rotating group 2CH2CH3 by     47.05620203891556     
Qu       3562 E=      -85.3057672834 steps=  242 RMS= 0.88466E-04 Markov E=    -83.38116729     t=      492.3
 GROUPROTATION> Rotating group COO by     168.2104085985185     
 GROUPROTATION> Rotating group AMIDE by    -138.2636560454139     
 GROUPROTATION> Rotating group CH2CH32 by    -118.4812621646675     
 GROUPROTATION> Rotating group 2CH2CH3 by    -82.98970509107140     
Qu       3563 E=      -79.5207025929 steps=  229 RMS= 0.28579E-04 Markov E=    -85.30576728     t=      492.4
 GROUPROTATION> Rotating group COO by     31.94178940230358     
 GROUPROTATION> Rotating group NH2 by    -77.15018184580953     
 GROUPROTATION> Rotating group CH2CH32 by     1.992032210789176     
Qu       3564 E=      -84.1449861640 steps=  208 RMS= 0.54000E-04 Markov E=    -85.30576728     t=      492.5
 GROUPROTATION> Rotating group COO by    -147.9144384173837     
 GROUPROTATION> Rotating group AMIDE by     87.35912433104234     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.62421989504671     
Qu       3565 E=      -80.8635395626 steps=  280 RMS= 0.79735E-04 Markov E=    -85.30576728     t=      492.7
 GROUPROTATION> Rotating group COO by     94.49938105416793     
 GROUPROTATION> Rotating group NH2 by    -178.4417875591868     
 GROUPROTATION> Rotating group CH2CH31 by     152.0302210213754     
Qu       3566 E=      -81.7197562213 steps=  228 RMS= 0.93222E-04 Markov E=    -85.30576728     t=      492.8
 GROUPROTATION> Rotating group COO by     109.6048462192700     
 GROUPROTATION> Rotating group NH2 by    -84.77791866752980     
 GROUPROTATION> Rotating group AMIDE by     112.1741092025962     
Qu       3567 E=      -79.7894908333 steps=  244 RMS= 0.82683E-04 Markov E=    -81.71975622     t=      492.9
 GROUPROTATION> Rotating group COO by     142.1401657206005     
 GROUPROTATION> Rotating group AMIDE by     156.4481471671611     
 GROUPROTATION> Rotating group CH2CH31 by    -71.04518778354539     
 GROUPROTATION> Rotating group CH2CH32 by    -125.9646424829129     
Qu       3568 E=      -83.5825549511 steps=  232 RMS= 0.57867E-04 Markov E=    -79.78949083     t=      493.1
Qu       3569 E=      -83.5825549511 steps=    0 RMS= 0.57867E-04 Markov E=    -83.58255495     t=      493.1
 GROUPROTATION> Rotating group COO by    -12.09637171614303     
 GROUPROTATION> Rotating group AMIDE by     135.1461998980149     
 GROUPROTATION> Rotating group 2CH2CH3 by    -174.6527209214328     
 GROUPROTATION> Rotating group O2CH2CH3 by    -48.55983878935751     
Qu       3570 E=      -77.7735246199 steps=  235 RMS= 0.92226E-04 Markov E=    -83.58255495     t=      493.2
 GROUPROTATION> Rotating group AMIDE by     168.0876394295842     
 GROUPROTATION> Rotating group 2CH2CH3 by    -3.575903561052478     
Qu       3571 E=      -82.0172314691 steps=  219 RMS= 0.45565E-04 Markov E=    -83.58255495     t=      493.3
 GROUPROTATION> Rotating group COO by    -142.1960526414339     
 GROUPROTATION> Rotating group AMIDE by     100.1389031682414     
 GROUPROTATION> Rotating group CH2CH31 by     110.7624632165080     
 GROUPROTATION> Rotating group CH2CH32 by     177.2063039185405     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.38159496274238     
Qu       3572 E=      -79.7524509325 steps=  257 RMS= 0.79853E-04 Markov E=    -83.58255495     t=      493.5
 GROUPROTATION> Rotating group COO by    -147.1895085833339     
 GROUPROTATION> Rotating group NH2 by    -129.2722669294514     
 GROUPROTATION> Rotating group O2CH2CH3 by     98.22043999421892     
Qu       3573 E=      -85.7471702973 steps=  222 RMS= 0.74301E-04 Markov E=    -83.58255495     t=      493.6
 GROUPROTATION> Rotating group NH2 by     76.72717012169730     
 GROUPROTATION> Rotating group CH2CH31 by     109.6855075092031     
 GROUPROTATION> Rotating group CH2CH32 by     101.3084353465137     
 GROUPROTATION> Rotating group O2CH2CH3 by    -139.9868738470068     
Qu       3574 E=      -81.8539677050 steps=  216 RMS= 0.70345E-04 Markov E=    -85.74717030     t=      493.7
 GROUPROTATION> Rotating group COO by     134.7120344558414     
 GROUPROTATION> Rotating group AMIDE by    -132.2380154984587     
 GROUPROTATION> Rotating group CH2CH31 by     49.07217091840069     
Qu       3575 E=      -79.7889639092 steps=  222 RMS= 0.99993E-04 Markov E=    -81.85396770     t=      493.8
 GROUPROTATION> Rotating group CH2CH31 by     62.42056628054075     
Qu       3576 E=      -81.9908642431 steps=  222 RMS= 0.53041E-04 Markov E=    -81.85396770     t=      493.9
 GROUPROTATION> Rotating group COO by     164.9047249050727     
 GROUPROTATION> Rotating group AMIDE by    -82.84836312534163     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.28053930220825     
Qu       3577 E=      -81.8467729128 steps=  263 RMS= 0.67879E-04 Markov E=    -81.99086424     t=      494.1
 GROUPROTATION> Rotating group NH2 by     68.22054334607478     
 GROUPROTATION> Rotating group CH2CH31 by     62.44444634092523     
 GROUPROTATION> Rotating group CH2CH32 by     48.94011509610344     
 GROUPROTATION> Rotating group 2CH2CH3 by     142.5840120515682     
 GROUPROTATION> Rotating group O2CH2CH3 by   -0.2364642432020680     
Qu       3578 E=      -82.3959408453 steps=  270 RMS= 0.34078E-04 Markov E=    -81.84677291     t=      494.2
 GROUPROTATION> Rotating group COO by    -2.936635244549093     
 GROUPROTATION> Rotating group NH2 by     82.86969324123730     
 GROUPROTATION> Rotating group AMIDE by     10.17359976993809     
Qu       3579 E=      -83.3858172314 steps=  194 RMS= 0.64522E-04 Markov E=    -82.39594085     t=      494.3
 GROUPROTATION> Rotating group COO by     151.5106511728101     
 GROUPROTATION> Rotating group NH2 by     160.2147438203495     
 GROUPROTATION> Rotating group CH2CH31 by     92.14010402537258     
 GROUPROTATION> Rotating group CH2CH32 by     33.00076342554522     
Qu       3580 E=      -83.2596890934 steps=  236 RMS= 0.45395E-04 Markov E=    -83.38581723     t=      494.5
 GROUPROTATION> Rotating group COO by    -105.6074009979192     
 GROUPROTATION> Rotating group NH2 by    -150.5385347139000     
 GROUPROTATION> Rotating group AMIDE by     19.65941901418816     
 GROUPROTATION> Rotating group O2CH2CH3 by     120.4692262669693     
Qu       3581 E=      -81.7198108177 steps=  252 RMS= 0.60477E-04 Markov E=    -83.25968909     t=      494.6
 GROUPROTATION> Rotating group COO by     12.34408360385789     
 GROUPROTATION> Rotating group 2CH2CH3 by    -79.39046190544167     
 GROUPROTATION> Rotating group O2CH2CH3 by     121.1362181345215     
Qu       3582 E=      -81.5384228993 steps=  223 RMS= 0.57766E-04 Markov E=    -83.25968909     t=      494.7
 GROUPROTATION> Rotating group COO by     8.075913168271143     
 GROUPROTATION> Rotating group NH2 by     63.38520929800687     
 GROUPROTATION> Rotating group CH2CH32 by     26.59297374876677     
 GROUPROTATION> Rotating group 2CH2CH3 by     80.70827046331841     
Qu       3583 E=      -80.5707285810 steps=  217 RMS= 0.91918E-04 Markov E=    -81.53842290     t=      494.9
 GROUPROTATION> Rotating group COO by     149.1364857018666     
 GROUPROTATION> Rotating group NH2 by     134.3242219535756     
 GROUPROTATION> Rotating group CH2CH31 by     148.6400541943354     
 GROUPROTATION> Rotating group CH2CH32 by    -52.73443798877867     
 GROUPROTATION> Rotating group 2CH2CH3 by     131.1631159864735     
Qu       3584 E=      -76.1700252446 steps=  196 RMS= 0.84526E-04 Markov E=    -80.57072858     t=      495.0
 GROUPROTATION> Rotating group COO by     147.9314538652205     
 GROUPROTATION> Rotating group AMIDE by     16.39393834986537     
 GROUPROTATION> Rotating group CH2CH31 by     165.1861601244878     
 GROUPROTATION> Rotating group 2CH2CH3 by     57.30087412987066     
 GROUPROTATION> Rotating group O2CH2CH3 by     132.0750925831208     
Qu       3585 E=      -84.0427296957 steps=  284 RMS= 0.50843E-04 Markov E=    -80.57072858     t=      495.1
 GROUPROTATION> Rotating group COO by     51.69005340636887     
 GROUPROTATION> Rotating group NH2 by     147.4388555666965     
 GROUPROTATION> Rotating group AMIDE by     25.26580018753268     
 GROUPROTATION> Rotating group CH2CH31 by    -60.98944692141862     
Qu       3586 E=      -82.4986892035 steps=  229 RMS= 0.45623E-04 Markov E=    -84.04272970     t=      495.3
 GROUPROTATION> Rotating group COO by    -48.07128168860584     
 GROUPROTATION> Rotating group NH2 by     148.2453857910358     
 GROUPROTATION> Rotating group AMIDE by    -150.4327294211726     
 GROUPROTATION> Rotating group CH2CH31 by     5.506064014740168     
Qu       3587 E=      -84.9827186818 steps=  249 RMS= 0.28034E-04 Markov E=    -84.04272970     t=      495.4
 GROUPROTATION> Rotating group COO by    -52.10512028640406     
 GROUPROTATION> Rotating group NH2 by    -118.2356409359634     
 GROUPROTATION> Rotating group CH2CH31 by    -161.9996431925563     
 GROUPROTATION> Rotating group CH2CH32 by     145.3091658584248     
Qu       3588 E=      -83.8358890862 steps=  251 RMS= 0.83344E-04 Markov E=    -84.98271868     t=      495.5
 GROUPROTATION> Rotating group COO by     102.4959861102671     
 GROUPROTATION> Rotating group NH2 by     16.04128015382611     
 GROUPROTATION> Rotating group AMIDE by     179.4076131175592     
 GROUPROTATION> Rotating group 2CH2CH3 by    -79.01262536612333     
Qu       3589 E=      -81.9390847208 steps=  310 RMS= 0.62138E-04 Markov E=    -83.83588909     t=      495.7
 GROUPROTATION> Rotating group NH2 by    -14.43564995328512     
Qu       3590 E=      -83.8358891205 steps=  196 RMS= 0.67208E-04 Markov E=    -83.83588909     t=      495.8
 GROUPROTATION> Rotating group COO by     56.03964541442688     
 GROUPROTATION> Rotating group AMIDE by    -115.0979624982459     
 GROUPROTATION> Rotating group CH2CH31 by    -93.54099701586547     
 GROUPROTATION> Rotating group CH2CH32 by     97.22552518724434     
 GROUPROTATION> Rotating group 2CH2CH3 by     41.84679673880146     
Qu       3591 E=      -83.2548056714 steps=  266 RMS= 0.62752E-04 Markov E=    -83.83588912     t=      496.0
 GROUPROTATION> Rotating group NH2 by     87.82691106617624     
 GROUPROTATION> Rotating group CH2CH31 by     81.03028396581202     
 GROUPROTATION> Rotating group 2CH2CH3 by     80.11299626007596     
Qu       3592 E=      -78.8808863323 steps=  237 RMS= 0.87805E-04 Markov E=    -83.25480567     t=      496.1
 GROUPROTATION> Rotating group AMIDE by    -76.55828654180695     
 GROUPROTATION> Rotating group CH2CH31 by     27.83972946862075     
 GROUPROTATION> Rotating group CH2CH32 by     87.20143414636019     
 GROUPROTATION> Rotating group O2CH2CH3 by    -149.3348829654364     
Qu       3593 E=      -77.7919018827 steps=  264 RMS= 0.69251E-04 Markov E=    -83.25480567     t=      496.3
 GROUPROTATION> Rotating group COO by     134.0804869393590     
 GROUPROTATION> Rotating group CH2CH31 by    -34.98338767635982     
 GROUPROTATION> Rotating group CH2CH32 by    -45.47202285286222     
Qu       3594 E=      -83.2523479568 steps=  234 RMS= 0.90888E-04 Markov E=    -83.25480567     t=      496.4
 GROUPROTATION> Rotating group NH2 by    -109.4319930383734     
Qu       3595 E=      -83.4680265215 steps=  190 RMS= 0.96123E-04 Markov E=    -83.25234796     t=      496.5
 GROUPROTATION> Rotating group COO by    -102.9052029257319     
 GROUPROTATION> Rotating group AMIDE by    -158.0845492559765     
Qu       3596 E=      -85.5972499403 steps=  224 RMS= 0.62476E-04 Markov E=    -83.46802652     t=      496.6
 GROUPROTATION> Rotating group CH2CH31 by     26.22971097886351     
 GROUPROTATION> Rotating group CH2CH32 by     131.1833915562517     
 GROUPROTATION> Rotating group O2CH2CH3 by     119.5917645411749     
Qu       3597 E=      -82.8504821013 steps=  224 RMS= 0.70872E-04 Markov E=    -85.59724994     t=      496.7
 GROUPROTATION> Rotating group COO by     178.4516952172523     
 GROUPROTATION> Rotating group NH2 by    -114.1933725696537     
 GROUPROTATION> Rotating group CH2CH32 by    -177.1729172280812     
Qu       3598 E=      -82.2006134531 steps=  222 RMS= 0.44976E-04 Markov E=    -85.59724994     t=      496.9
 GROUPROTATION> Rotating group NH2 by     69.48879689360173     
Qu       3599 E=      -85.1204416634 steps=  217 RMS= 0.27892E-04 Markov E=    -85.59724994     t=      497.0
 GROUPROTATION> Rotating group NH2 by     152.9050663142472     
Qu       3600 E=      -85.1204416602 steps=  206 RMS= 0.79674E-04 Markov E=    -85.59724994     t=      497.1
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    -81.05885112802910     
 GROUPROTATION> Rotating group NH2 by     14.78003935187658     
 GROUPROTATION> Rotating group CH2CH31 by     149.3664799233772     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.9319022695712     
Qu       3601 E=      -81.5340218495 steps=  232 RMS= 0.97842E-04 Markov E=    -85.59724994     t=      497.3
 GROUPROTATION> Rotating group COO by    -94.66277131183021     
 GROUPROTATION> Rotating group AMIDE by     104.8213421698496     
 GROUPROTATION> Rotating group 2CH2CH3 by     83.01496086417271     
 GROUPROTATION> Rotating group O2CH2CH3 by    -18.75037663081459     
Qu       3602 E=      -85.3625377413 steps=  270 RMS= 0.69899E-04 Markov E=    -85.59724994     t=      497.4
 GROUPROTATION> Rotating group COO by    -33.32830114410176     
 GROUPROTATION> Rotating group NH2 by     129.5358087818545     
 GROUPROTATION> Rotating group O2CH2CH3 by     154.2071649480134     
Qu       3603 E=      -83.8430772539 steps=  240 RMS= 0.76716E-04 Markov E=    -85.59724994     t=      497.5
 GROUPROTATION> Rotating group COO by     41.30327767038029     
 GROUPROTATION> Rotating group AMIDE by     66.34395561186069     
 GROUPROTATION> Rotating group CH2CH32 by    -58.54856998843336     
 GROUPROTATION> Rotating group O2CH2CH3 by     57.88475093580409     
Qu       3604 E=      -84.1155331388 steps=  256 RMS= 0.61436E-04 Markov E=    -85.59724994     t=      497.7
 GROUPROTATION> Rotating group CH2CH32 by    -26.08597142793615     
 GROUPROTATION> Rotating group O2CH2CH3 by    -42.10046002726821     
Qu       3605 E=      -85.5972500404 steps=  280 RMS= 0.65243E-04 Markov E=    -85.59724994     t=      497.8
 GROUPROTATION> Rotating group COO by    -129.3048586369021     
 GROUPROTATION> Rotating group CH2CH31 by     28.45935800565467     
 GROUPROTATION> Rotating group CH2CH32 by     36.07271942098544     
 GROUPROTATION> Rotating group O2CH2CH3 by    -91.43283878375985     
Qu       3606 E=      -86.4697261583 steps=  295 RMS= 0.59323E-04 Markov E=    -85.59725004     t=      498.0
 GROUPROTATION> Rotating group NH2 by    -165.4053745051589     
 GROUPROTATION> Rotating group CH2CH31 by    -64.75829548800520     
 GROUPROTATION> Rotating group CH2CH32 by    -51.92516840258543     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.5127097096819     
Qu       3607 E=      -82.7352085692 steps=  299 RMS= 0.68256E-04 Markov E=    -86.46972616     t=      498.2
 GROUPROTATION> Rotating group NH2 by     144.8046567374014     
 GROUPROTATION> Rotating group AMIDE by     13.80707689317335     
 GROUPROTATION> Rotating group CH2CH31 by     36.07690398820338     
 GROUPROTATION> Rotating group CH2CH32 by    -13.29371304128871     
Qu       3608 E=      -85.9152956961 steps=  220 RMS= 0.44490E-04 Markov E=    -86.46972616     t=      498.3
 GROUPROTATION> Rotating group COO by     16.93152133141209     
 GROUPROTATION> Rotating group CH2CH32 by    0.4605205935278622     
 GROUPROTATION> Rotating group 2CH2CH3 by     179.3773074724295     
Qu       3609 E=      -85.1178843569 steps=  268 RMS= 0.85442E-04 Markov E=    -85.91529570     t=      498.5
 GROUPROTATION> Rotating group COO by    -30.26813356075738     
 GROUPROTATION> Rotating group AMIDE by    -31.57396302072150     
 GROUPROTATION> Rotating group CH2CH31 by    -106.2705143544822     
Qu       3610 E=      -85.7279846612 steps=  223 RMS= 0.69028E-04 Markov E=    -85.11788436     t=      498.6
 GROUPROTATION> Rotating group COO by    -106.6450040833589     
 GROUPROTATION> Rotating group AMIDE by     58.27624483438062     
Qu       3611 E=      -85.7309917741 steps=  242 RMS= 0.94266E-04 Markov E=    -85.72798466     t=      498.7
 GROUPROTATION> Rotating group COO by     72.29305807016122     
 GROUPROTATION> Rotating group NH2 by     135.1659439011434     
 GROUPROTATION> Rotating group AMIDE by    -171.9283659757791     
 GROUPROTATION> Rotating group CH2CH31 by     59.35216254975356     
 GROUPROTATION> Rotating group CH2CH32 by    -122.2320176561803     
Qu       3612 E=      -82.3959408448 steps=  257 RMS= 0.68283E-04 Markov E=    -85.73099177     t=      498.9
 GROUPROTATION> Rotating group CH2CH31 by    -82.56855933298904     
Qu       3613 E=      -83.2553156214 steps=  213 RMS= 0.85828E-04 Markov E=    -82.39594084     t=      499.0
 GROUPROTATION> Rotating group AMIDE by    -94.92436266992421     
Qu       3614 E=      -84.9827186815 steps=  312 RMS= 0.53312E-04 Markov E=    -83.25531562     t=      499.2
 GROUPROTATION> Rotating group NH2 by     50.84631727934457     
 GROUPROTATION> Rotating group CH2CH31 by    -43.03108158269657     
 GROUPROTATION> Rotating group 2CH2CH3 by    -151.2417637311326     
Qu       3615 E=      -82.7409368718 steps=  329 RMS= 0.96231E-04 Markov E=    -84.98271868     t=      499.4
 GROUPROTATION> Rotating group AMIDE by    -52.96512990225384     
 GROUPROTATION> Rotating group CH2CH32 by    -112.4113963997492     
Qu       3616 E=      -85.7389514801 steps=  236 RMS= 0.63067E-04 Markov E=    -84.98271868     t=      499.5
 GROUPROTATION> Rotating group COO by     162.3473468584741     
 GROUPROTATION> Rotating group NH2 by     64.17790867090609     
 GROUPROTATION> Rotating group AMIDE by    -32.48021801674385     
 GROUPROTATION> Rotating group CH2CH32 by    -22.15819700137873     
Qu       3617 E=      -86.7951644090 steps=  221 RMS= 0.45680E-04 Markov E=    -85.73895148     t=      499.6
 GROUPROTATION> Rotating group COO by    -95.89528423649220     
 GROUPROTATION> Rotating group NH2 by    -83.07808526184573     
 GROUPROTATION> Rotating group O2CH2CH3 by     147.8002047041584     
Qu       3618 E=      -84.1706330787 steps=  224 RMS= 0.83926E-04 Markov E=    -86.79516441     t=      499.7
 GROUPROTATION> Rotating group COO by    -118.6604488881467     
 GROUPROTATION> Rotating group NH2 by     102.9944650409487     
 GROUPROTATION> Rotating group O2CH2CH3 by    -47.52719238696508     
Qu       3619 E=      -86.0619501484 steps=  258 RMS= 0.77925E-04 Markov E=    -86.79516441     t=      499.9
 GROUPROTATION> Rotating group CH2CH31 by     115.4971469037743     
 GROUPROTATION> Rotating group 2CH2CH3 by     22.87640479765386     
Qu       3620 E=      -82.7608926347 steps=  254 RMS= 0.91208E-04 Markov E=    -86.06195015     t=      500.0
 GROUPROTATION> Rotating group NH2 by    -17.71787082361594     
 GROUPROTATION> Rotating group AMIDE by     80.14527854328158     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.15773637585406     
Qu       3621 E=      -85.4557607396 steps=  270 RMS= 0.98035E-04 Markov E=    -86.06195015     t=      500.2
 GROUPROTATION> Rotating group COO by    -163.5061091161192     
 GROUPROTATION> Rotating group NH2 by    -110.8510046266104     
 GROUPROTATION> Rotating group CH2CH31 by    -135.2014567051877     
 GROUPROTATION> Rotating group CH2CH32 by    -110.4725200863078     
Qu       3622 E=      -83.9830008147 steps=  230 RMS= 0.88218E-04 Markov E=    -85.45576074     t=      500.3
 GROUPROTATION> Rotating group COO by     97.68166335955921     
 GROUPROTATION> Rotating group AMIDE by    -173.3622725921426     
 GROUPROTATION> Rotating group CH2CH31 by    -151.6093940335925     
 GROUPROTATION> Rotating group CH2CH32 by    -159.0173350231568     
 GROUPROTATION> Rotating group 2CH2CH3 by    -127.6500045717959     
Qu       3623 E=      -73.1833711362 steps=  264 RMS= 0.65998E-04 Markov E=    -83.98300081     t=      500.4
 GROUPROTATION> Rotating group NH2 by     85.24307481327774     
 GROUPROTATION> Rotating group AMIDE by    -74.68651480345042     
 GROUPROTATION> Rotating group CH2CH31 by     94.85872234276549     
 GROUPROTATION> Rotating group CH2CH32 by    -34.85394591855274     
 GROUPROTATION> Rotating group 2CH2CH3 by    -80.34962203340829     
Qu       3624 E=      -84.4761965432 steps=  303 RMS= 0.62216E-04 Markov E=    -83.98300081     t=      500.6
 GROUPROTATION> Rotating group NH2 by     50.82196007528831     
 GROUPROTATION> Rotating group O2CH2CH3 by     116.9217724682161     
Qu       3625 E=      -85.0694431407 steps=  372 RMS= 0.81929E-04 Markov E=    -84.47619654     t=      500.8
 GROUPROTATION> Rotating group COO by    -129.7022165737584     
 GROUPROTATION> Rotating group NH2 by    -90.07929964571524     
 GROUPROTATION> Rotating group AMIDE by     126.5633811906646     
 GROUPROTATION> Rotating group 2CH2CH3 by     175.4954316534184     
Qu       3626 E=      -81.8131841370 steps=  341 RMS= 0.95044E-04 Markov E=    -85.06944314     t=      501.0
 GROUPROTATION> Rotating group COO by     11.72892509042875     
 GROUPROTATION> Rotating group NH2 by     95.78888803163842     
 GROUPROTATION> Rotating group AMIDE by    -159.8680288831429     
 GROUPROTATION> Rotating group CH2CH32 by    -10.89796438652904     
Qu       3627 E=      -83.3071457924 steps=  206 RMS= 0.66888E-04 Markov E=    -85.06944314     t=      501.2
 GROUPROTATION> Rotating group CH2CH31 by    -136.4733880073926     
 GROUPROTATION> Rotating group CH2CH32 by     91.90711969509977     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.96368476747959     
Qu       3628 E=      -81.1326945306 steps=  287 RMS= 0.64033E-04 Markov E=    -83.30714579     t=      501.3
 GROUPROTATION> Rotating group NH2 by    -69.82613965050625     
 GROUPROTATION> Rotating group AMIDE by     171.4576790430935     
 GROUPROTATION> Rotating group CH2CH31 by     162.9529406373106     
 GROUPROTATION> Rotating group CH2CH32 by     100.1310418983271     
 GROUPROTATION> Rotating group 2CH2CH3 by     122.2039672047969     
 GROUPROTATION> Rotating group O2CH2CH3 by    -73.05995311680154     
Qu       3629 E=      -85.2829800636 steps=  312 RMS= 0.69173E-04 Markov E=    -81.13269453     t=      501.5
 GROUPROTATION> Rotating group AMIDE by    -108.0143876464727     
 GROUPROTATION> Rotating group CH2CH31 by     153.4372136032449     
Qu       3630 E=      -84.1519824228 steps=  264 RMS= 0.42900E-04 Markov E=    -85.28298006     t=      501.7
 GROUPROTATION> Rotating group NH2 by    -50.94845371534989     
Qu       3631 E=      -85.2829799822 steps=  215 RMS= 0.73887E-04 Markov E=    -85.28298006     t=      501.8
 GROUPROTATION> Rotating group NH2 by    -35.54293084604671     
 GROUPROTATION> Rotating group CH2CH32 by     162.1974083486114     
 GROUPROTATION> Rotating group 2CH2CH3 by    -173.7054622621402     
Qu       3632 E=      -80.9953571540 steps=  256 RMS= 0.33904E-04 Markov E=    -85.28297998     t=      501.9
 GROUPROTATION> Rotating group COO by     179.3406354081478     
 GROUPROTATION> Rotating group NH2 by     113.4401922268279     
 GROUPROTATION> Rotating group CH2CH32 by    -114.6659927701654     
Qu       3633 E=      -85.6856995023 steps=  202 RMS= 0.75743E-04 Markov E=    -85.28297998     t=      502.0
 GROUPROTATION> Rotating group COO by     123.2244766265177     
 GROUPROTATION> Rotating group NH2 by    -65.76557143815918     
 GROUPROTATION> Rotating group 2CH2CH3 by     16.64561869832067     
 GROUPROTATION> Rotating group O2CH2CH3 by     53.24826591754366     
Qu       3634 E=      -85.0694431366 steps=  291 RMS= 0.50096E-04 Markov E=    -85.68569950     t=      502.2
 GROUPROTATION> Rotating group COO by    -108.4755289621006     
 GROUPROTATION> Rotating group NH2 by    -95.28682331042202     
 GROUPROTATION> Rotating group AMIDE by    -94.53929827394047     
Qu       3635 E=      -84.2904574860 steps=  252 RMS= 0.33956E-04 Markov E=    -85.06944314     t=      502.3
 GROUPROTATION> Rotating group NH2 by    -146.8319285906929     
 GROUPROTATION> Rotating group AMIDE by     142.1367714596994     
 GROUPROTATION> Rotating group CH2CH31 by    -30.43572646359483     
 GROUPROTATION> Rotating group O2CH2CH3 by     97.97248382995986     
Qu       3636 E=      -82.8391347267 steps=  229 RMS= 0.65731E-04 Markov E=    -84.29045749     t=      502.5
 GROUPROTATION> Rotating group COO by     39.19997624770460     
 GROUPROTATION> Rotating group 2CH2CH3 by     21.34692788847401     
Qu       3637 E=      -84.2904574451 steps=  210 RMS= 0.59434E-04 Markov E=    -84.29045749     t=      502.6
 GROUPROTATION> Rotating group COO by     152.2278223513310     
 GROUPROTATION> Rotating group NH2 by     113.9553596514227     
Qu       3638 E=      -84.0968560730 steps=  175 RMS= 0.87353E-04 Markov E=    -84.29045745     t=      502.7
 GROUPROTATION> Rotating group COO by     56.69383299207318     
 GROUPROTATION> Rotating group AMIDE by     60.73454187706478     
Qu       3639 E=      -84.0968563759 steps=  238 RMS= 0.98084E-04 Markov E=    -84.09685607     t=      502.8
 GROUPROTATION> Rotating group NH2 by     73.31354901524466     
 GROUPROTATION> Rotating group AMIDE by    -81.78299375552584     
 GROUPROTATION> Rotating group O2CH2CH3 by     84.38892598227963     
Qu       3640 E=      -79.7548704356 steps=  277 RMS= 0.53091E-04 Markov E=    -84.09685638     t=      503.0
 GROUPROTATION> Rotating group AMIDE by    -101.5478117849641     
Qu       3641 E=      -85.0694431408 steps=  305 RMS= 0.74728E-04 Markov E=    -84.09685638     t=      503.1
 GROUPROTATION> Rotating group COO by     174.9340125243726     
 GROUPROTATION> Rotating group AMIDE by    -82.46353439260102     
Qu       3642 E=      -84.0985193177 steps=  249 RMS= 0.54820E-04 Markov E=    -85.06944314     t=      503.3
 GROUPROTATION> Rotating group COO by    -152.3403129648038     
 GROUPROTATION> Rotating group NH2 by    -173.6674254829983     
 GROUPROTATION> Rotating group CH2CH31 by    -88.75653263575919     
Qu       3643 E=      -83.4481683098 steps=  217 RMS= 0.62963E-04 Markov E=    -84.09851932     t=      503.4
 GROUPROTATION> Rotating group COO by     15.00533962581233     
 GROUPROTATION> Rotating group NH2 by     112.9874146279559     
 GROUPROTATION> Rotating group 2CH2CH3 by     156.6540407776111     
Qu       3644 E=      -81.5872496878 steps=  240 RMS= 0.84781E-04 Markov E=    -83.44816831     t=      503.5
 GROUPROTATION> Rotating group COO by    -153.6129992044299     
 GROUPROTATION> Rotating group CH2CH31 by    -73.46212574799371     
 GROUPROTATION> Rotating group CH2CH32 by    -19.42653368517896     
Qu       3645 E=      -83.1373742943 steps=  233 RMS= 0.75319E-04 Markov E=    -83.44816831     t=      503.7
 GROUPROTATION> Rotating group NH2 by    -169.6707534395160     
 GROUPROTATION> Rotating group AMIDE by    -103.0720859326577     
 GROUPROTATION> Rotating group CH2CH32 by     43.79030895009278     
 GROUPROTATION> Rotating group O2CH2CH3 by    -92.47178264762293     
Qu       3646 E=      -85.9616672656 steps=  295 RMS= 0.90158E-04 Markov E=    -83.13737429     t=      503.8
 GROUPROTATION> Rotating group NH2 by    -177.6217810423150     
 GROUPROTATION> Rotating group AMIDE by    -20.53974861140681     
 GROUPROTATION> Rotating group CH2CH31 by    -35.13515115047166     
 GROUPROTATION> Rotating group CH2CH32 by     77.13623224114640     
Qu       3647 E=      -86.2820703697 steps=  233 RMS= 0.88469E-04 Markov E=    -85.96166727     t=      504.0
 GROUPROTATION> Rotating group COO by    -124.5517064521677     
 GROUPROTATION> Rotating group NH2 by     10.11277769730393     
 GROUPROTATION> Rotating group AMIDE by    -136.8990821670104     
 GROUPROTATION> Rotating group O2CH2CH3 by     5.231239213071448     
Qu       3648 E=      -84.3718588088 steps=  224 RMS= 0.14839E-04 Markov E=    -86.28207037     t=      504.1
 GROUPROTATION> Rotating group NH2 by     119.6801423415953     
 GROUPROTATION> Rotating group AMIDE by     10.16732742620725     
 GROUPROTATION> Rotating group CH2CH31 by     106.1537301794753     
 GROUPROTATION> Rotating group CH2CH32 by    -124.4177378597505     
Qu       3649 E=      -84.3123004302 steps=  211 RMS= 0.56335E-04 Markov E=    -84.37185881     t=      504.2
 GROUPROTATION> Rotating group COO by    -21.19807906820055     
 GROUPROTATION> Rotating group AMIDE by    -141.6575896967542     
 GROUPROTATION> Rotating group CH2CH31 by     175.4758167851217     
 GROUPROTATION> Rotating group CH2CH32 by    -37.14817233862725     
Qu       3650 E=      -86.4034857026 steps=  269 RMS= 0.66673E-04 Markov E=    -84.31230043     t=      504.4
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     80.14916119291851     
 GROUPROTATION> Rotating group AMIDE by    -1.133727142549361     
 GROUPROTATION> Rotating group CH2CH31 by     134.9302423864429     
 GROUPROTATION> Rotating group CH2CH32 by     117.6327011710720     
 GROUPROTATION> Rotating group 2CH2CH3 by    -164.1212915213063     
 GROUPROTATION> Rotating group O2CH2CH3 by     37.54513010168850     
Qu       3651 E=      -80.9502931994 steps=  230 RMS= 0.79685E-04 Markov E=    -86.40348570     t=      504.5
 GROUPROTATION> Rotating group AMIDE by    -73.80953579670683     
 GROUPROTATION> Rotating group CH2CH31 by    -5.466078937326193     
 GROUPROTATION> Rotating group CH2CH32 by     134.8893247741973     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.50538418398389     
Qu       3652 E=      -85.7197001773 steps=  271 RMS= 0.38569E-04 Markov E=    -86.40348570     t=      504.6
 GROUPROTATION> Rotating group COO by     115.2431526454604     
 GROUPROTATION> Rotating group NH2 by     32.03221035380715     
 GROUPROTATION> Rotating group CH2CH31 by     41.56046986671949     
 GROUPROTATION> Rotating group CH2CH32 by    -153.1650637687218     
Qu       3653 E=      -86.4030522495 steps=  241 RMS= 0.35362E-04 Markov E=    -85.71970018     t=      504.8
 GROUPROTATION> Rotating group CH2CH31 by     47.72662379517618     
 GROUPROTATION> Rotating group CH2CH32 by    -45.86499715851852     
 GROUPROTATION> Rotating group O2CH2CH3 by    -165.3640428261662     
Qu       3654 E=      -84.0439653017 steps=  267 RMS= 0.77752E-04 Markov E=    -86.40305225     t=      504.9
 GROUPROTATION> Rotating group AMIDE by     77.17007423869839     
 GROUPROTATION> Rotating group CH2CH31 by    -131.8494766209286     
Qu       3655 E=      -86.0860727919 steps=  236 RMS= 0.60147E-04 Markov E=    -86.40305225     t=      505.1
 GROUPROTATION> Rotating group NH2 by     14.16373905075130     
 GROUPROTATION> Rotating group CH2CH32 by     118.8131500663365     
Qu       3656 E=      -85.7220106062 steps=  214 RMS= 0.14095E-04 Markov E=    -86.40305225     t=      505.2
 GROUPROTATION> Rotating group COO by    -112.9734912468339     
 GROUPROTATION> Rotating group AMIDE by     63.75323947662029     
 GROUPROTATION> Rotating group CH2CH31 by    -165.9346532426468     
 GROUPROTATION> Rotating group 2CH2CH3 by    -72.34158981927756     
Qu       3657 E=      -83.9444724726 steps=  308 RMS= 0.88552E-04 Markov E=    -85.72201061     t=      505.3
 GROUPROTATION> Rotating group NH2 by     118.1563158840248     
Qu       3658 E=      -85.2590733075 steps=  206 RMS= 0.83518E-04 Markov E=    -85.72201061     t=      505.5
 GROUPROTATION> Rotating group CH2CH31 by    -27.82013954046718     
 GROUPROTATION> Rotating group O2CH2CH3 by     35.42996501168069     
Qu       3659 E=      -85.7220106061 steps=  247 RMS= 0.24870E-04 Markov E=    -85.72201061     t=      505.6
 GROUPROTATION> Rotating group COO by     26.90280731386742     
 GROUPROTATION> Rotating group NH2 by    -53.95253774414199     
 GROUPROTATION> Rotating group CH2CH31 by    -74.73983165599928     
 GROUPROTATION> Rotating group CH2CH32 by     142.9910307371767     
 GROUPROTATION> Rotating group 2CH2CH3 by     158.6652721125871     
 GROUPROTATION> Rotating group O2CH2CH3 by    -23.35774373316707     
Qu       3660 E=      -80.9938468394 steps=  344 RMS= 0.99660E-04 Markov E=    -85.72201061     t=      505.8
 GROUPROTATION> Rotating group COO by    -156.7232607990035     
 GROUPROTATION> Rotating group NH2 by    -93.10897016762685     
 GROUPROTATION> Rotating group AMIDE by    -170.7875020595196     
 GROUPROTATION> Rotating group O2CH2CH3 by     99.92005805666651     
Qu       3661 E=      -83.2366010395 steps=  260 RMS= 0.62233E-04 Markov E=    -85.72201061     t=      506.0
 GROUPROTATION> Rotating group COO by    -61.05034076806807     
 GROUPROTATION> Rotating group AMIDE by    -162.3520387412129     
 GROUPROTATION> Rotating group CH2CH32 by     99.04673440674800     
Qu       3662 E=      -81.6246288644 steps=  293 RMS= 0.64398E-04 Markov E=    -85.72201061     t=      506.1
 GROUPROTATION> Rotating group COO by     178.1043731756739     
 GROUPROTATION> Rotating group NH2 by     36.32808829174346     
Qu       3663 E=      -85.7196998351 steps=  204 RMS= 0.92548E-04 Markov E=    -85.72201061     t=      506.2
 GROUPROTATION> Rotating group NH2 by    -118.1988371917409     
Qu       3664 E=      -86.2793077095 steps=  235 RMS= 0.34273E-04 Markov E=    -85.71969984     t=      506.4
 GROUPROTATION> Rotating group NH2 by     149.3280408369675     
 GROUPROTATION> Rotating group 2CH2CH3 by    -65.83786433753232     
 GROUPROTATION> Rotating group O2CH2CH3 by    -159.9409515197277     
Qu       3665 E=      -83.2166302354 steps=  245 RMS= 0.49166E-04 Markov E=    -86.27930771     t=      506.5
 GROUPROTATION> Rotating group COO by    -48.74382178477224     
 GROUPROTATION> Rotating group NH2 by    -130.5501867464426     
 GROUPROTATION> Rotating group AMIDE by     126.5406884929538     
 GROUPROTATION> Rotating group CH2CH32 by     103.4285673870812     
Qu       3666 E=      -80.8730502878 steps=  301 RMS= 0.73493E-04 Markov E=    -86.27930771     t=      506.7
 GROUPROTATION> Rotating group COO by    -137.5703341578242     
 GROUPROTATION> Rotating group NH2 by    -170.2253359533670     
 GROUPROTATION> Rotating group CH2CH31 by    -98.74609417655581     
Qu       3667 E=      -84.8904321147 steps=  300 RMS= 0.49640E-04 Markov E=    -86.27930771     t=      506.9
 GROUPROTATION> Rotating group COO by     74.68846860687687     
 GROUPROTATION> Rotating group AMIDE by     174.5323114773674     
 GROUPROTATION> Rotating group CH2CH32 by    -61.08961315214263     
Qu       3668 E=      -83.3055396003 steps=  226 RMS= 0.91505E-04 Markov E=    -84.89043211     t=      507.0
 GROUPROTATION> Rotating group NH2 by     31.15288268064482     
 GROUPROTATION> Rotating group AMIDE by    -97.73157446002085     
 GROUPROTATION> Rotating group CH2CH31 by    -144.8201480768806     
Qu       3669 E=      -83.1692226247 steps=  302 RMS= 0.50959E-04 Markov E=    -84.89043211     t=      507.2
 GROUPROTATION> Rotating group COO by     128.6381373470786     
 GROUPROTATION> Rotating group NH2 by     73.41773042976523     
 GROUPROTATION> Rotating group CH2CH32 by    -54.11974261779245     
Qu       3670 E=      -86.3908539749 steps=  226 RMS= 0.64509E-04 Markov E=    -83.16922262     t=      507.3
 GROUPROTATION> Rotating group COO by    -175.6997582180924     
 GROUPROTATION> Rotating group AMIDE by    -112.7474985362308     
 GROUPROTATION> Rotating group CH2CH31 by    -166.2091353452169     
 GROUPROTATION> Rotating group CH2CH32 by     21.37092905030920     
Qu       3671 E=      -85.0963397322 steps=  257 RMS= 0.36255E-04 Markov E=    -86.39085397     t=      507.4
 GROUPROTATION> Rotating group COO by    -48.67874953847828     
 GROUPROTATION> Rotating group AMIDE by    5.4232707941030966E-002
 GROUPROTATION> Rotating group CH2CH31 by    -157.6628140363379     
Qu       3672 E=      -87.0186239884 steps=  245 RMS= 0.61054E-04 Markov E=    -86.39085397     t=      507.6
 GROUPROTATION> Rotating group 2CH2CH3 by     161.5965399415405     
Qu       3673 E=      -85.2331039366 steps=  306 RMS= 0.48950E-04 Markov E=    -87.01862399     t=      507.7
 GROUPROTATION> Rotating group COO by     49.63689256531949     
 GROUPROTATION> Rotating group AMIDE by    -101.8515409654262     
 GROUPROTATION> Rotating group CH2CH31 by     10.05312993490043     
 GROUPROTATION> Rotating group 2CH2CH3 by     91.20648132656630     
 GROUPROTATION> Rotating group O2CH2CH3 by    -146.4222683384565     
Qu       3674 E=      -82.0048655055 steps=  325 RMS= 0.78970E-04 Markov E=    -87.01862399     t=      507.9
 GROUPROTATION> Rotating group COO by     139.2453555496099     
 GROUPROTATION> Rotating group AMIDE by     43.80736535023700     
 GROUPROTATION> Rotating group CH2CH31 by     32.16221356875163     
 GROUPROTATION> Rotating group 2CH2CH3 by     148.6579547529740     
Qu       3675 E=      -83.8913847040 steps=  297 RMS= 0.57164E-04 Markov E=    -87.01862399     t=      508.1
Qu       3676 E=      -87.0186239884 steps=    0 RMS= 0.61054E-04 Markov E=    -87.01862399     t=      508.1
 GROUPROTATION> Rotating group COO by    -179.7199247325188     
 GROUPROTATION> Rotating group NH2 by     91.45901592412886     
 GROUPROTATION> Rotating group AMIDE by    -47.12634077246826     
 GROUPROTATION> Rotating group 2CH2CH3 by     145.1183970991572     
Qu       3677 E=      -83.2763557426 steps=  308 RMS= 0.76163E-04 Markov E=    -87.01862399     t=      508.3
 GROUPROTATION> Rotating group NH2 by     66.12735293599367     
 GROUPROTATION> Rotating group AMIDE by    -161.7042935248974     
 GROUPROTATION> Rotating group CH2CH31 by     139.7721513378814     
 GROUPROTATION> Rotating group CH2CH32 by     176.1677721322850     
Qu       3678 E=      -83.7407390548 steps=  226 RMS= 0.72366E-04 Markov E=    -87.01862399     t=      508.4
Qu       3679 E=      -87.0186239884 steps=    0 RMS= 0.61054E-04 Markov E=    -87.01862399     t=      508.4
 GROUPROTATION> Rotating group COO by    -88.83144616104435     
 GROUPROTATION> Rotating group NH2 by    -72.11707585681822     
 GROUPROTATION> Rotating group CH2CH32 by     75.65415330646786     
 GROUPROTATION> Rotating group 2CH2CH3 by     89.92937782392991     
Qu       3680 E=      -84.4048924671 steps=  316 RMS= 0.55909E-04 Markov E=    -87.01862399     t=      508.6
 GROUPROTATION> Rotating group COO by     32.97719675028899     
 GROUPROTATION> Rotating group NH2 by     133.3836415292727     
 GROUPROTATION> Rotating group CH2CH31 by    -161.0470891586268     
 GROUPROTATION> Rotating group CH2CH32 by    -69.21554556750083     
 GROUPROTATION> Rotating group O2CH2CH3 by     120.2270302825677     
Qu       3681 E=      -83.3807479191 steps=  318 RMS= 0.60745E-04 Markov E=    -84.40489247     t=      508.8
 GROUPROTATION> Rotating group 2CH2CH3 by     30.86363888870685     
Qu       3682 E=      -84.4048924665 steps=  233 RMS= 0.71944E-04 Markov E=    -84.40489247     t=      508.9
 GROUPROTATION> Rotating group COO by     111.1250458350478     
 GROUPROTATION> Rotating group NH2 by    -33.21663249991506     
 GROUPROTATION> Rotating group CH2CH32 by    -174.0106114336834     
 GROUPROTATION> Rotating group 2CH2CH3 by    -14.64664307747949     
Qu       3683 E=      -81.9508137759 steps=  253 RMS= 0.50488E-04 Markov E=    -84.40489247     t=      509.0
 GROUPROTATION> Rotating group COO by     2.355766716071552     
 GROUPROTATION> Rotating group NH2 by     167.1850975556327     
 GROUPROTATION> Rotating group AMIDE by    -134.6449829153102     
 GROUPROTATION> Rotating group CH2CH31 by    -95.78286707295439     
 GROUPROTATION> Rotating group CH2CH32 by    -168.4946319044150     
 GROUPROTATION> Rotating group O2CH2CH3 by     74.80890898928727     
Qu       3684 E=      -84.3931616598 steps=  320 RMS= 0.63116E-04 Markov E=    -81.95081378     t=      509.2
 GROUPROTATION> Rotating group COO by     168.8845655570268     
 GROUPROTATION> Rotating group NH2 by     169.7341435052863     
 GROUPROTATION> Rotating group O2CH2CH3 by    -156.9496478363760     
Qu       3685 E=      -80.1268769773 steps=  223 RMS= 0.29302E-04 Markov E=    -84.39316166     t=      509.3
 GROUPROTATION> Rotating group COO by    -116.2275531228060     
 GROUPROTATION> Rotating group AMIDE by    -125.2409390016502     
 GROUPROTATION> Rotating group CH2CH31 by    -149.7602886018562     
 GROUPROTATION> Rotating group CH2CH32 by    -38.21143985075658     
 GROUPROTATION> Rotating group 2CH2CH3 by    -84.44470126279761     
Qu       3686 E=      -86.2793077080 steps=  302 RMS= 0.71457E-04 Markov E=    -84.39316166     t=      509.5
 GROUPROTATION> Rotating group CH2CH31 by    -145.0609312975356     
 GROUPROTATION> Rotating group CH2CH32 by    -48.32263134297296     
 GROUPROTATION> Rotating group 2CH2CH3 by     37.12575983255356     
 GROUPROTATION> Rotating group O2CH2CH3 by    -82.36123402514845     
Qu       3687 E=      -84.5227435485 steps=  245 RMS= 0.97279E-04 Markov E=    -86.27930771     t=      509.7
 GROUPROTATION> Rotating group COO by    -176.8892440791598     
 GROUPROTATION> Rotating group AMIDE by     77.90031622598006     
 GROUPROTATION> Rotating group CH2CH32 by    -96.42001206260358     
 GROUPROTATION> Rotating group 2CH2CH3 by    -5.777161317692521     
Qu       3688 E=      -87.0187352465 steps=  265 RMS= 0.47106E-04 Markov E=    -86.27930771     t=      509.8
 GROUPROTATION> Rotating group AMIDE by     59.79389403102300     
 GROUPROTATION> Rotating group CH2CH31 by     6.699450965120128     
Qu       3689 E=      -87.0187350498 steps=  225 RMS= 0.92353E-04 Markov E=    -87.01873525     t=      509.9
 GROUPROTATION> Rotating group COO by     119.6113671101873     
 GROUPROTATION> Rotating group NH2 by     2.498872534487320     
 GROUPROTATION> Rotating group CH2CH31 by     42.91266053710476     
Qu       3690 E=      -87.0186239875 steps=  235 RMS= 0.93146E-04 Markov E=    -87.01873505     t=      510.1
 GROUPROTATION> Rotating group NH2 by    -141.6255143242633     
 GROUPROTATION> Rotating group AMIDE by     106.8681615555711     
 GROUPROTATION> Rotating group 2CH2CH3 by     34.04646753985065     
Qu       3691 E=      -85.9623428660 steps=  280 RMS= 0.66028E-04 Markov E=    -87.01862399     t=      510.2
 GROUPROTATION> Rotating group COO by    -154.8440918862214     
 GROUPROTATION> Rotating group NH2 by    -61.28113830279540     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.3642376138807     
Qu       3692 E=      -85.0381827181 steps=  270 RMS= 0.55222E-04 Markov E=    -87.01862399     t=      510.4
 GROUPROTATION> Rotating group COO by     65.23034168417391     
 GROUPROTATION> Rotating group NH2 by    -58.23278734750854     
 GROUPROTATION> Rotating group CH2CH32 by     135.9953595732337     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.35519014569394     
Qu       3693 E=      -86.2793077029 steps=  245 RMS= 0.64999E-04 Markov E=    -87.01862399     t=      510.5
 GROUPROTATION> Rotating group COO by    -47.26014713362434     
Qu       3694 E=      -86.2793077026 steps=  216 RMS= 0.91144E-04 Markov E=    -86.27930770     t=      510.6
 GROUPROTATION> Rotating group NH2 by    -124.3808856120315     
 GROUPROTATION> Rotating group CH2CH31 by     5.147698393585749     
 GROUPROTATION> Rotating group CH2CH32 by     22.93269080973417     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.7707085124040     
Qu       3695 E=      -83.4268476136 steps=  228 RMS= 0.78421E-04 Markov E=    -86.27930770     t=      510.7
 GROUPROTATION> Rotating group CH2CH31 by    -167.7459261890044     
 GROUPROTATION> Rotating group CH2CH32 by    -83.37226118282463     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.0380421663527     
Qu       3696 E=      -83.8584232504 steps=  213 RMS= 0.80979E-04 Markov E=    -86.27930770     t=      510.9
 GROUPROTATION> Rotating group CH2CH31 by     87.53619138653366     
 GROUPROTATION> Rotating group 2CH2CH3 by    -147.5368523113517     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.40174496454596     
Qu       3697 E=      -81.9384321628 steps=  260 RMS= 0.75382E-04 Markov E=    -86.27930770     t=      511.0
 GROUPROTATION> Rotating group CH2CH31 by     124.1151490304527     
Qu       3698 E=      -84.3501077205 steps=  240 RMS= 0.78182E-04 Markov E=    -86.27930770     t=      511.1
 GROUPROTATION> Rotating group COO by    -141.1673079474063     
 GROUPROTATION> Rotating group CH2CH31 by    -150.8996693657960     
Qu       3699 E=      -85.7233046714 steps=  242 RMS= 0.66105E-04 Markov E=    -86.27930770     t=      511.3
 GROUPROTATION> Rotating group COO by     22.14187489089066     
 GROUPROTATION> Rotating group NH2 by    -156.2178664055448     
 GROUPROTATION> Rotating group CH2CH31 by     170.9486009015940     
Qu       3700 E=      -85.2355649903 steps=  246 RMS= 0.64588E-04 Markov E=    -85.72330467     t=      511.4
Acceptance ratio for previous     50 steps=  0.4800  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -88.80192623183201     
 GROUPROTATION> Rotating group AMIDE by    -100.0257007265677     
 GROUPROTATION> Rotating group O2CH2CH3 by     76.88605469338739     
Qu       3701 E=      -82.2664233007 steps=  320 RMS= 0.78522E-04 Markov E=    -85.23556499     t=      511.6
 GROUPROTATION> Rotating group NH2 by    -32.42462411713107     
 GROUPROTATION> Rotating group AMIDE by    -125.5285113987755     
 GROUPROTATION> Rotating group CH2CH31 by     1.905585535615124     
 GROUPROTATION> Rotating group 2CH2CH3 by     64.89008381780742     
 GROUPROTATION> Rotating group O2CH2CH3 by     67.07449870742792     
Qu       3702 E=      -82.2664233019 steps=  221 RMS= 0.22609E-04 Markov E=    -85.23556499     t=      511.8
 GROUPROTATION> Rotating group COO by    -56.29817153527946     
 GROUPROTATION> Rotating group AMIDE by    -58.50313419473786     
 GROUPROTATION> Rotating group CH2CH31 by    -133.1250633475409     
 GROUPROTATION> Rotating group CH2CH32 by    -174.1530123080051     
Qu       3703 E=      -85.4831236555 steps=  248 RMS= 0.79034E-04 Markov E=    -85.23556499     t=      511.9
 GROUPROTATION> Rotating group NH2 by     71.42899233019808     
 GROUPROTATION> Rotating group CH2CH31 by     132.1339558713989     
 GROUPROTATION> Rotating group CH2CH32 by     173.3199573401342     
Qu       3704 E=      -86.2820703711 steps=  246 RMS= 0.53726E-04 Markov E=    -85.48312366     t=      512.0
 GROUPROTATION> Rotating group NH2 by    -31.20306583078597     
 GROUPROTATION> Rotating group AMIDE by     46.34810078825490     
 GROUPROTATION> Rotating group CH2CH31 by    -115.0993534786509     
 GROUPROTATION> Rotating group CH2CH32 by    -156.9902029272411     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.3596508068991     
Qu       3705 E=      -83.6433563321 steps=  346 RMS= 0.69658E-04 Markov E=    -86.28207037     t=      512.2
 GROUPROTATION> Rotating group COO by    -31.42150415740216     
 GROUPROTATION> Rotating group NH2 by     103.3297172647069     
 GROUPROTATION> Rotating group AMIDE by     28.91112724420593     
 GROUPROTATION> Rotating group CH2CH32 by    -105.4164702832427     
 GROUPROTATION> Rotating group 2CH2CH3 by    -75.31931115408642     
Qu       3706 E=      -86.4030522479 steps=  285 RMS= 0.88595E-04 Markov E=    -86.28207037     t=      512.4
 GROUPROTATION> Rotating group NH2 by     138.8107316399387     
 GROUPROTATION> Rotating group AMIDE by    -21.48587863531649     
Qu       3707 E=      -85.9616671729 steps=  211 RMS= 0.53715E-04 Markov E=    -86.40305225     t=      512.5
 GROUPROTATION> Rotating group COO by    -30.35015176892442     
 GROUPROTATION> Rotating group NH2 by    -85.43340752734122     
 GROUPROTATION> Rotating group CH2CH32 by     28.20052178536197     
 GROUPROTATION> Rotating group O2CH2CH3 by    -79.35230708950385     
Qu       3708 E=      -86.4030522475 steps=  290 RMS= 0.54767E-04 Markov E=    -85.96166717     t=      512.7
 GROUPROTATION> Rotating group COO by    -176.2733811367464     
 GROUPROTATION> Rotating group NH2 by     115.8805785665524     
Qu       3709 E=      -85.9321699310 steps=  224 RMS= 0.77365E-04 Markov E=    -86.40305225     t=      512.8
 GROUPROTATION> Rotating group CH2CH31 by     136.0743583885689     
 GROUPROTATION> Rotating group O2CH2CH3 by     171.5351316582129     
Qu       3710 E=      -84.0439653007 steps=  234 RMS= 0.97313E-04 Markov E=    -86.40305225     t=      512.9
 GROUPROTATION> Rotating group COO by     52.99109290823086     
 GROUPROTATION> Rotating group NH2 by    -50.17969806427720     
 GROUPROTATION> Rotating group CH2CH32 by     156.9002815282579     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.9796899668819     
Qu       3711 E=      -84.8838523164 steps=  292 RMS= 0.48181E-04 Markov E=    -86.40305225     t=      513.1
 GROUPROTATION> Rotating group COO by    -171.5790079419075     
 GROUPROTATION> Rotating group NH2 by    -155.7918951250413     
 GROUPROTATION> Rotating group CH2CH32 by     141.1745944400485     
Qu       3712 E=      -86.2793077063 steps=  242 RMS= 0.86619E-04 Markov E=    -86.40305225     t=      513.2
 GROUPROTATION> Rotating group CH2CH31 by    -31.10156399290245     
 GROUPROTATION> Rotating group CH2CH32 by    -26.27294716439525     
Qu       3713 E=      -86.2793077076 steps=  227 RMS= 0.81114E-04 Markov E=    -86.27930771     t=      513.4
 GROUPROTATION> Rotating group AMIDE by    -56.77555821429088     
 GROUPROTATION> Rotating group CH2CH32 by    -28.17900518215418     
 GROUPROTATION> Rotating group 2CH2CH3 by     50.86429117635343     
 GROUPROTATION> Rotating group O2CH2CH3 by     37.18219835840908     
Qu       3714 E=      -85.3586628998 steps=  306 RMS= 0.76434E-04 Markov E=    -86.27930771     t=      513.5
 GROUPROTATION> Rotating group COO by     139.9889646591106     
 GROUPROTATION> Rotating group NH2 by     103.4643151123891     
 GROUPROTATION> Rotating group CH2CH31 by    -38.20655424547993     
Qu       3715 E=      -84.8838521976 steps=  217 RMS= 0.92664E-04 Markov E=    -85.35866290     t=      513.7
 GROUPROTATION> Rotating group NH2 by    -32.12888396072215     
 GROUPROTATION> Rotating group CH2CH31 by     160.2686280385956     
 GROUPROTATION> Rotating group CH2CH32 by    -139.5613265852201     
 GROUPROTATION> Rotating group 2CH2CH3 by    -60.69543751131130     
Qu       3716 E=      -85.9585128646 steps=  337 RMS= 0.75794E-04 Markov E=    -84.88385220     t=      513.9
 GROUPROTATION> Rotating group NH2 by    -166.3071060900444     
 GROUPROTATION> Rotating group AMIDE by     115.0532026146125     
 GROUPROTATION> Rotating group O2CH2CH3 by    -41.60549125089187     
Qu       3717 E=      -84.5278202847 steps=  271 RMS= 0.52179E-04 Markov E=    -85.95851286     t=      514.0
 GROUPROTATION> Rotating group COO by    -107.8671386452199     
 GROUPROTATION> Rotating group NH2 by    -145.6766793654870     
 GROUPROTATION> Rotating group CH2CH32 by    -172.1554932845081     
Qu       3718 E=      -85.8469676626 steps=  235 RMS= 0.58807E-04 Markov E=    -85.95851286     t=      514.1
Qu       3719 E=      -85.9585128646 steps=    0 RMS= 0.75794E-04 Markov E=    -85.95851286     t=      514.1
 GROUPROTATION> Rotating group COO by     76.34197553335211     
 GROUPROTATION> Rotating group NH2 by    -25.74158853517744     
 GROUPROTATION> Rotating group CH2CH32 by    -39.15345521530655     
Qu       3720 E=      -85.9585128658 steps=  245 RMS= 0.22830E-04 Markov E=    -85.95851286     t=      514.3
 GROUPROTATION> Rotating group NH2 by     44.45449577447629     
 GROUPROTATION> Rotating group CH2CH32 by    -34.08088993502492     
Qu       3721 E=      -85.9585128658 steps=  230 RMS= 0.33556E-04 Markov E=    -85.95851287     t=      514.4
 GROUPROTATION> Rotating group NH2 by     100.6781946478136     
 GROUPROTATION> Rotating group AMIDE by     89.35773550676927     
Qu       3722 E=      -85.5487208270 steps=  245 RMS= 0.68230E-04 Markov E=    -85.95851287     t=      514.5
 GROUPROTATION> Rotating group CH2CH32 by    -66.92605325584381     
 GROUPROTATION> Rotating group O2CH2CH3 by     10.24096510998327     
Qu       3723 E=      -85.5487211709 steps=  257 RMS= 0.56783E-04 Markov E=    -85.54872083     t=      514.7
 GROUPROTATION> Rotating group COO by    -64.87666660873917     
 GROUPROTATION> Rotating group NH2 by     11.93337207424989     
 GROUPROTATION> Rotating group CH2CH32 by     126.9978043877190     
 GROUPROTATION> Rotating group 2CH2CH3 by    -106.2994069956865     
Qu       3724 E=      -80.5319891583 steps=  242 RMS= 0.83961E-04 Markov E=    -85.54872117     t=      514.8
 GROUPROTATION> Rotating group 2CH2CH3 by    -50.12299157003726     
Qu       3725 E=      -85.5487211716 steps=  278 RMS= 0.67186E-04 Markov E=    -85.54872117     t=      515.0
 GROUPROTATION> Rotating group COO by    -35.42089755453237     
 GROUPROTATION> Rotating group NH2 by     51.36815346059574     
Qu       3726 E=      -85.5487209664 steps=  220 RMS= 0.50317E-04 Markov E=    -85.54872117     t=      515.1
 GROUPROTATION> Rotating group COO by    -176.8098722503158     
 GROUPROTATION> Rotating group NH2 by    -118.0685508553306     
 GROUPROTATION> Rotating group 2CH2CH3 by    -164.6987353447927     
 GROUPROTATION> Rotating group O2CH2CH3 by     13.81571567946779     
Qu       3727 E=      -81.8567914505 steps=  232 RMS= 0.51290E-04 Markov E=    -85.54872097     t=      515.2
 GROUPROTATION> Rotating group COO by    -42.05481374834515     
 GROUPROTATION> Rotating group CH2CH31 by     100.8928301361150     
 GROUPROTATION> Rotating group CH2CH32 by     34.01463502935543     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.76577932615676     
Qu       3728 E=      -84.9581749020 steps=  266 RMS= 0.53101E-04 Markov E=    -85.54872097     t=      515.4
 GROUPROTATION> Rotating group CH2CH32 by    -100.8377754383594     
Qu       3729 E=      -84.9987374937 steps=  222 RMS= 0.18303E-04 Markov E=    -85.54872097     t=      515.5
 GROUPROTATION> Rotating group NH2 by    -126.5844668829432     
 GROUPROTATION> Rotating group CH2CH32 by     44.17537919831974     
 GROUPROTATION> Rotating group 2CH2CH3 by    -6.272190141287277     
 GROUPROTATION> Rotating group O2CH2CH3 by    -122.4906386034144     
Qu       3730 E=      -83.8507563856 steps=  231 RMS= 0.44382E-04 Markov E=    -84.99873749     t=      515.6
 GROUPROTATION> Rotating group NH2 by     33.28631483952537     
 GROUPROTATION> Rotating group CH2CH31 by    -12.72439434308993     
 GROUPROTATION> Rotating group CH2CH32 by    -166.2802894689628     
 GROUPROTATION> Rotating group 2CH2CH3 by    -100.4705833434248     
Qu       3731 E=      -81.1112866733 steps=  243 RMS= 0.49121E-04 Markov E=    -84.99873749     t=      515.8
 GROUPROTATION> Rotating group AMIDE by    -98.47805155259458     
 GROUPROTATION> Rotating group CH2CH31 by     165.5394329534234     
 GROUPROTATION> Rotating group 2CH2CH3 by    -110.7944386746052     
Qu       3732 E=      -83.5849746374 steps=  323 RMS= 0.62910E-04 Markov E=    -84.99873749     t=      515.9
 GROUPROTATION> Rotating group COO by    -116.7306427685319     
 GROUPROTATION> Rotating group CH2CH32 by    -30.84904664219724     
Qu       3733 E=      -83.5841937787 steps=  229 RMS= 0.27796E-04 Markov E=    -83.58497464     t=      516.1
 GROUPROTATION> Rotating group NH2 by    -125.3402252459023     
 GROUPROTATION> Rotating group CH2CH31 by     86.20785607914601     
Qu       3734 E=      -85.4437684508 steps=  250 RMS= 0.18339E-04 Markov E=    -83.58419378     t=      516.2
 GROUPROTATION> Rotating group COO by     8.292311154914920     
 GROUPROTATION> Rotating group NH2 by    -43.72548148218416     
 GROUPROTATION> Rotating group CH2CH31 by     130.4788353177129     
 GROUPROTATION> Rotating group CH2CH32 by    -113.5923848170459     
 GROUPROTATION> Rotating group 2CH2CH3 by     4.464099869555374     
Qu       3735 E=      -85.7124546481 steps=  223 RMS= 0.59938E-04 Markov E=    -85.44376845     t=      516.3
 GROUPROTATION> Rotating group AMIDE by    -38.59222595607655     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.68909292752925     
Qu       3736 E=      -85.7124546333 steps=  242 RMS= 0.31546E-04 Markov E=    -85.71245465     t=      516.5
 GROUPROTATION> Rotating group COO by    -143.3204949556845     
 GROUPROTATION> Rotating group NH2 by    -31.36663450298396     
 GROUPROTATION> Rotating group CH2CH32 by     22.42631703373558     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.9747991533151     
 GROUPROTATION> Rotating group O2CH2CH3 by    -156.7548841947997     
Qu       3737 E=      -76.3794193141 steps=  226 RMS= 0.49731E-04 Markov E=    -85.71245463     t=      516.6
Qu       3738 E=      -85.7124546333 steps=    0 RMS= 0.31546E-04 Markov E=    -85.71245463     t=      516.6
 GROUPROTATION> Rotating group NH2 by     103.7908151210111     
 GROUPROTATION> Rotating group AMIDE by    -54.36449090538462     
 GROUPROTATION> Rotating group CH2CH32 by    -137.7127595628021     
Qu       3739 E=      -85.9614163374 steps=  219 RMS= 0.40918E-04 Markov E=    -85.71245463     t=      516.7
 GROUPROTATION> Rotating group COO by     43.71108159572101     
 GROUPROTATION> Rotating group AMIDE by    -53.74627166831655     
Qu       3740 E=      -85.9614162452 steps=  235 RMS= 0.73416E-04 Markov E=    -85.96141634     t=      516.8
 GROUPROTATION> Rotating group COO by    -146.3924162286773     
 GROUPROTATION> Rotating group NH2 by    -85.90905875288071     
 GROUPROTATION> Rotating group CH2CH31 by     165.1632470023290     
 GROUPROTATION> Rotating group CH2CH32 by    -94.73443724651419     
Qu       3741 E=      -85.4068983488 steps=  243 RMS= 0.39121E-04 Markov E=    -85.96141625     t=      517.0
 GROUPROTATION> Rotating group AMIDE by    -116.8752955879540     
 GROUPROTATION> Rotating group O2CH2CH3 by     165.7082001484422     
Qu       3742 E=      -81.0331505823 steps=  242 RMS= 0.81584E-04 Markov E=    -85.40689835     t=      517.1
 GROUPROTATION> Rotating group COO by     159.4196960420705     
Qu       3743 E=      -85.4043900818 steps=  188 RMS= 0.51183E-04 Markov E=    -85.40689835     t=      517.2
 GROUPROTATION> Rotating group COO by     62.87668151349072     
 GROUPROTATION> Rotating group NH2 by     167.0398050017577     
 GROUPROTATION> Rotating group CH2CH31 by    -80.58753948820120     
 GROUPROTATION> Rotating group O2CH2CH3 by     70.52624180669022     
Qu       3744 E=      -81.9532428084 steps=  318 RMS= 0.72208E-04 Markov E=    -85.40439008     t=      517.4
 GROUPROTATION> Rotating group COO by     134.0124100295383     
Qu       3745 E=      -85.4068969836 steps=  196 RMS= 0.98034E-04 Markov E=    -85.40439008     t=      517.5
 GROUPROTATION> Rotating group COO by    -162.1434689578834     
 GROUPROTATION> Rotating group CH2CH31 by     111.8767514562301     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.6927859355053     
Qu       3746 E=      -80.4985618070 steps=  272 RMS= 0.85490E-04 Markov E=    -85.40689698     t=      517.7
 GROUPROTATION> Rotating group AMIDE by    -104.4489996241124     
Qu       3747 E=      -85.4068983190 steps=  282 RMS= 0.69474E-04 Markov E=    -85.40689698     t=      517.8
 GROUPROTATION> Rotating group AMIDE by     75.12266142378600     
 GROUPROTATION> Rotating group CH2CH32 by     32.28310997958566     
 GROUPROTATION> Rotating group 2CH2CH3 by     112.5562424125281     
Qu       3748 E=      -85.2975474268 steps=  302 RMS= 0.44420E-04 Markov E=    -85.40689832     t=      518.0
 GROUPROTATION> Rotating group COO by    -12.63940250751395     
 GROUPROTATION> Rotating group NH2 by     18.89658185394907     
 GROUPROTATION> Rotating group CH2CH31 by     151.6384053136248     
 GROUPROTATION> Rotating group 2CH2CH3 by     164.1394492406695     
Qu       3749 E=      -84.0895137406 steps=  256 RMS= 0.75168E-04 Markov E=    -85.29754743     t=      518.1
 GROUPROTATION> Rotating group NH2 by     60.92938461738650     
 GROUPROTATION> Rotating group CH2CH32 by    -165.9167977458777     
Qu       3750 E=      -83.7993905921 steps=  219 RMS= 0.46354E-04 Markov E=    -85.29754743     t=      518.3
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 NH2 by     71.63897880900626     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.55775134593018     
Qu       3751 E=      -84.8363324970 steps=  219 RMS= 0.90723E-04 Markov E=    -85.29754743     t=      518.4
 GROUPROTATION> Rotating group COO by     83.15254215913801     
 GROUPROTATION> Rotating group AMIDE by     149.2703439991260     
 GROUPROTATION> Rotating group CH2CH32 by     161.8698198123076     
Qu       3752 E=      -81.0775958251 steps=  257 RMS= 0.79469E-04 Markov E=    -84.83633250     t=      518.5
 GROUPROTATION> Rotating group COO by     112.9101309703814     
 GROUPROTATION> Rotating group NH2 by     99.17091119906948     
 GROUPROTATION> Rotating group AMIDE by     70.67438212275138     
 GROUPROTATION> Rotating group 2CH2CH3 by    -113.5096057561237     
 GROUPROTATION> Rotating group O2CH2CH3 by     33.86852874019432     
Qu       3753 E=      -83.5376655968 steps=  335 RMS= 0.53316E-04 Markov E=    -84.83633250     t=      518.7
 GROUPROTATION> Rotating group COO by     120.4290966717564     
Qu       3754 E=      -83.5394255954 steps=  223 RMS= 0.65185E-04 Markov E=    -83.53766560     t=      518.8
 GROUPROTATION> Rotating group COO by    -72.41584589890186     
 GROUPROTATION> Rotating group CH2CH32 by    -134.0250486187820     
Qu       3755 E=      -82.0914035423 steps=  218 RMS= 0.94607E-04 Markov E=    -83.53942560     t=      519.0
 GROUPROTATION> Rotating group COO by     162.0083829961327     
Qu       3756 E=      -83.5376653483 steps=  197 RMS= 0.57017E-04 Markov E=    -83.53942560     t=      519.1
 GROUPROTATION> Rotating group COO by     82.05035811521145     
 GROUPROTATION> Rotating group NH2 by    -15.93272493627601     
 GROUPROTATION> Rotating group AMIDE by     78.71932508935852     
 GROUPROTATION> Rotating group CH2CH31 by     82.06263344935077     
Qu       3757 E=      -84.6569995953 steps=  268 RMS= 0.92436E-04 Markov E=    -83.53766535     t=      519.2
 GROUPROTATION> Rotating group COO by    -175.1939977289228     
 GROUPROTATION> Rotating group NH2 by    -66.83967857590737     
 GROUPROTATION> Rotating group AMIDE by     93.86515071570119     
Qu       3758 E=      -86.7695372013 steps=  249 RMS= 0.54815E-04 Markov E=    -84.65699960     t=      519.4
 GROUPROTATION> Rotating group 2CH2CH3 by    -4.343643595490876     
Qu       3759 E=      -86.7695371888 steps=  206 RMS= 0.28444E-04 Markov E=    -86.76953720     t=      519.5
 GROUPROTATION> Rotating group COO by    -36.40969318877765     
 GROUPROTATION> Rotating group NH2 by    -52.28821237834917     
 GROUPROTATION> Rotating group CH2CH31 by    -165.0047375341273     
Qu       3760 E=      -85.7644397554 steps=  256 RMS= 0.43073E-04 Markov E=    -86.76953719     t=      519.6
 GROUPROTATION> Rotating group COO by     5.170342382947251     
 GROUPROTATION> Rotating group AMIDE by    -88.75585925911457     
 GROUPROTATION> Rotating group CH2CH31 by     36.04811213233452     
 GROUPROTATION> Rotating group CH2CH32 by    -71.42516082063607     
 GROUPROTATION> Rotating group 2CH2CH3 by     62.08839433904762     
Qu       3761 E=      -84.3931616600 steps=  295 RMS= 0.53790E-04 Markov E=    -86.76953719     t=      519.8
 GROUPROTATION> Rotating group COO by    -28.29699212148817     
 GROUPROTATION> Rotating group NH2 by     132.7762775001009     
 GROUPROTATION> Rotating group AMIDE by     172.3349359731528     
Qu       3762 E=      -85.6742671736 steps=  211 RMS= 0.73973E-04 Markov E=    -84.39316166     t=      519.9
Qu       3763 E=      -85.6742671736 steps=    0 RMS= 0.73973E-04 Markov E=    -85.67426717     t=      519.9
 GROUPROTATION> Rotating group COO by    -171.2261193427124     
 GROUPROTATION> Rotating group NH2 by    -104.9815119788015     
 GROUPROTATION> Rotating group CH2CH31 by    -2.560326330645410     
 GROUPROTATION> Rotating group O2CH2CH3 by    -50.84109613431744     
Qu       3764 E=      -86.4456292334 steps=  251 RMS= 0.55758E-04 Markov E=    -85.67426717     t=      520.0
 GROUPROTATION> Rotating group COO by     79.34876615244977     
 GROUPROTATION> Rotating group CH2CH31 by    -122.4272930341444     
 GROUPROTATION> Rotating group CH2CH32 by    -62.58273336811095     
 GROUPROTATION> Rotating group 2CH2CH3 by    -173.1774620024354     
Qu       3765 E=      -79.4317435978 steps=  224 RMS= 0.89365E-04 Markov E=    -86.44562923     t=      520.2
 GROUPROTATION> Rotating group COO by    -164.7428084873934     
 GROUPROTATION> Rotating group NH2 by     72.04261409365925     
Qu       3766 E=      -85.6742672261 steps=  214 RMS= 0.76775E-04 Markov E=    -86.44562923     t=      520.3
 GROUPROTATION> Rotating group NH2 by     139.0572967599112     
 GROUPROTATION> Rotating group AMIDE by     71.76977012663629     
 GROUPROTATION> Rotating group O2CH2CH3 by     101.1987468966292     
Qu       3767 E=      -81.0703408904 steps=  324 RMS= 0.42387E-04 Markov E=    -85.67426723     t=      520.5
 GROUPROTATION> Rotating group NH2 by    -73.50934531305961     
 GROUPROTATION> Rotating group CH2CH31 by    -18.19962535121687     
 GROUPROTATION> Rotating group CH2CH32 by     73.71167787664318     
 GROUPROTATION> Rotating group O2CH2CH3 by    -104.9855459365925     
Qu       3768 E=      -85.8860555984 steps=  262 RMS= 0.86761E-04 Markov E=    -85.67426723     t=      520.6
 GROUPROTATION> Rotating group NH2 by     53.04195189142681     
 GROUPROTATION> Rotating group 2CH2CH3 by    -100.6157540718123     
 GROUPROTATION> Rotating group O2CH2CH3 by     164.9249267271612     
Qu       3769 E=      -86.7695372004 steps=  422 RMS= 0.77931E-04 Markov E=    -85.88605560     t=      520.9
 GROUPROTATION> Rotating group NH2 by     67.02585871971243     
 GROUPROTATION> Rotating group AMIDE by    -129.0040419476208     
 GROUPROTATION> Rotating group CH2CH31 by    -12.16586609652246     
Qu       3770 E=      -84.4338198419 steps=  208 RMS= 0.61794E-04 Markov E=    -86.76953720     t=      521.0
 GROUPROTATION> Rotating group NH2 by     119.7306633984774     
 GROUPROTATION> Rotating group CH2CH31 by    -136.2017022544448     
 GROUPROTATION> Rotating group 2CH2CH3 by     62.35783428314309     
Qu       3771 E=      -85.3023891174 steps=  308 RMS= 0.94941E-04 Markov E=    -86.76953720     t=      521.2
 GROUPROTATION> Rotating group COO by     82.90086689027157     
 GROUPROTATION> Rotating group AMIDE by     133.4895805619374     
 GROUPROTATION> Rotating group CH2CH32 by     37.87204934967286     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.1193000486501     
Qu       3772 E=      -83.7284593056 steps=  264 RMS= 0.68530E-04 Markov E=    -86.76953720     t=      521.3
 GROUPROTATION> Rotating group COO by     6.869179100916014     
 GROUPROTATION> Rotating group CH2CH32 by    -5.107977925481717     
Qu       3773 E=      -86.7695367646 steps=  190 RMS= 0.82680E-04 Markov E=    -86.76953720     t=      521.4
 GROUPROTATION> Rotating group COO by     19.07110319838024     
 GROUPROTATION> Rotating group 2CH2CH3 by    -116.2943173716394     
Qu       3774 E=      -85.9046636818 steps=  252 RMS= 0.27503E-04 Markov E=    -86.76953676     t=      521.6
 GROUPROTATION> Rotating group COO by     168.6636779786599     
 GROUPROTATION> Rotating group NH2 by     52.60798077432023     
 GROUPROTATION> Rotating group CH2CH32 by    -142.2487009485965     
 GROUPROTATION> Rotating group O2CH2CH3 by    -75.23618227276800     
Qu       3775 E=      -84.2935769401 steps=  304 RMS= 0.70522E-04 Markov E=    -85.90466368     t=      521.7
 GROUPROTATION> Rotating group NH2 by    -16.43710098677997     
 GROUPROTATION> Rotating group CH2CH32 by    -37.57649550622425     
 GROUPROTATION> Rotating group 2CH2CH3 by    -36.02702284407940     
Qu       3776 E=      -85.9046636808 steps=  248 RMS= 0.88835E-04 Markov E=    -85.90466368     t=      521.9
 GROUPROTATION> Rotating group COO by    -103.1567385264702     
 GROUPROTATION> Rotating group NH2 by     108.0831173316491     
 GROUPROTATION> Rotating group AMIDE by     113.2094957535587     
 GROUPROTATION> Rotating group CH2CH32 by    -27.17933308230258     
 GROUPROTATION> Rotating group O2CH2CH3 by     156.8236179313192     
Qu       3777 E=      -79.7080120838 steps=  251 RMS= 0.62083E-04 Markov E=    -85.90466368     t=      522.0
 GROUPROTATION> Rotating group COO by    -110.3261243836998     
 GROUPROTATION> Rotating group CH2CH31 by    -124.0100157176630     
Qu       3778 E=      -85.8469676630 steps=  239 RMS= 0.57914E-04 Markov E=    -85.90466368     t=      522.2
 GROUPROTATION> Rotating group COO by     89.34015776763528     
 GROUPROTATION> Rotating group 2CH2CH3 by    -67.06338765504624     
Qu       3779 E=      -85.8656703747 steps=  289 RMS= 0.84024E-04 Markov E=    -85.84696766     t=      522.3
 GROUPROTATION> Rotating group NH2 by     147.8097802787463     
 GROUPROTATION> Rotating group CH2CH31 by    -82.53263786751377     
 GROUPROTATION> Rotating group O2CH2CH3 by    -117.5270096285753     
Qu       3780 E=      -81.7500946830 steps=  223 RMS= 0.52149E-04 Markov E=    -85.86567037     t=      522.4
 GROUPROTATION> Rotating group NH2 by    -122.2716812293145     
 GROUPROTATION> Rotating group CH2CH32 by     38.56308397340570     
Qu       3781 E=      -84.8249039047 steps=  223 RMS= 0.96044E-04 Markov E=    -85.86567037     t=      522.6
 GROUPROTATION> Rotating group COO by    -37.98942960814749     
 GROUPROTATION> Rotating group NH2 by     44.18061167242254     
 GROUPROTATION> Rotating group CH2CH32 by    -134.4118472069569     
Qu       3782 E=      -83.9935855891 steps=  233 RMS= 0.42951E-04 Markov E=    -85.86567037     t=      522.7
 GROUPROTATION> Rotating group COO by    -75.55757392814463     
 GROUPROTATION> Rotating group NH2 by     98.14852747633029     
Qu       3783 E=      -85.4147665191 steps=  240 RMS= 0.96172E-04 Markov E=    -85.86567037     t=      522.8
 GROUPROTATION> Rotating group CH2CH31 by    -90.17193348159793     
 GROUPROTATION> Rotating group CH2CH32 by    -26.11771923412070     
Qu       3784 E=      -83.1882980588 steps=  262 RMS= 0.76176E-04 Markov E=    -85.41476652     t=      523.0
 GROUPROTATION> Rotating group NH2 by     114.0446798202772     
 GROUPROTATION> Rotating group CH2CH32 by     131.8296613275702     
 GROUPROTATION> Rotating group 2CH2CH3 by     22.10893684798286     
Qu       3785 E=      -85.5550882077 steps=  226 RMS= 0.34107E-04 Markov E=    -85.41476652     t=      523.1
 GROUPROTATION> Rotating group COO by    -81.39590921483173     
 GROUPROTATION> Rotating group 2CH2CH3 by    -44.30203259024960     
Qu       3786 E=      -85.5550881767 steps=  268 RMS= 0.72640E-04 Markov E=    -85.55508821     t=      523.3
 GROUPROTATION> Rotating group COO by    -107.5318652824485     
 GROUPROTATION> Rotating group NH2 by    -106.4122539039328     
 GROUPROTATION> Rotating group CH2CH32 by     172.1054935475761     
Qu       3787 E=      -83.9466606267 steps=  252 RMS= 0.61573E-04 Markov E=    -85.55508818     t=      523.4
 GROUPROTATION> Rotating group COO by     99.28622857278893     
 GROUPROTATION> Rotating group NH2 by     62.15272620905127     
 GROUPROTATION> Rotating group AMIDE by    -149.4056941754150     
 GROUPROTATION> Rotating group CH2CH31 by     9.340052960386753     
 GROUPROTATION> Rotating group CH2CH32 by     64.95518810651065     
Qu       3788 E=      -82.1104802185 steps=  231 RMS= 0.39023E-04 Markov E=    -85.55508818     t=      523.5
Qu       3789 E=      -85.5550881767 steps=    0 RMS= 0.72640E-04 Markov E=    -85.55508818     t=      523.5
 GROUPROTATION> Rotating group COO by     56.35479668700109     
 GROUPROTATION> Rotating group NH2 by     177.4946983317184     
 GROUPROTATION> Rotating group AMIDE by    -74.39450137260525     
 GROUPROTATION> Rotating group 2CH2CH3 by    -23.69931872552847     
Qu       3790 E=      -86.4269712330 steps=  248 RMS= 0.39230E-04 Markov E=    -85.55508818     t=      523.7
 GROUPROTATION> Rotating group NH2 by     86.89148500448852     
 GROUPROTATION> Rotating group CH2CH32 by    -31.45434138440521     
Qu       3791 E=      -85.9591959552 steps=  230 RMS= 0.74585E-04 Markov E=    -86.42697123     t=      523.8
 GROUPROTATION> Rotating group COO by    -27.07239607444434     
 GROUPROTATION> Rotating group NH2 by     177.7535820280009     
 GROUPROTATION> Rotating group AMIDE by     61.09419816025277     
 GROUPROTATION> Rotating group CH2CH31 by     88.07134558813047     
Qu       3792 E=      -85.6901231273 steps=  225 RMS= 0.94120E-04 Markov E=    -85.95919596     t=      523.9
 GROUPROTATION> Rotating group AMIDE by    -25.09457863835416     
 GROUPROTATION> Rotating group CH2CH31 by     122.1002032204575     
Qu       3793 E=      -85.9623428668 steps=  228 RMS= 0.14658E-04 Markov E=    -85.69012313     t=      524.0
 GROUPROTATION> Rotating group COO by    -74.21718640796071     
Qu       3794 E=      -85.9623428665 steps=  224 RMS= 0.50803E-04 Markov E=    -85.96234287     t=      524.2
 GROUPROTATION> Rotating group NH2 by    -163.2465432584390     
 GROUPROTATION> Rotating group CH2CH31 by     83.86991795645442     
Qu       3795 E=      -85.9591964623 steps=  234 RMS= 0.82725E-04 Markov E=    -85.96234287     t=      524.3
 GROUPROTATION> Rotating group COO by     36.64686064014750     
 GROUPROTATION> Rotating group NH2 by    -126.5263880789889     
 GROUPROTATION> Rotating group AMIDE by    -119.7747242497524     
 GROUPROTATION> Rotating group O2CH2CH3 by    -13.85667290804381     
Qu       3796 E=      -84.5281791545 steps=  257 RMS= 0.80708E-04 Markov E=    -85.95919646     t=      524.4
 GROUPROTATION> Rotating group COO by     144.4411993047451     
 GROUPROTATION> Rotating group NH2 by     168.1658763948131     
 GROUPROTATION> Rotating group AMIDE by     21.64535249314579     
 GROUPROTATION> Rotating group CH2CH32 by     101.9309754517638     
Qu       3797 E=      -83.1692225912 steps=  220 RMS= 0.90924E-04 Markov E=    -85.95919646     t=      524.6
 GROUPROTATION> Rotating group COO by    -119.5903549712498     
 GROUPROTATION> Rotating group NH2 by     134.0728640452797     
Qu       3798 E=      -85.5536960625 steps=  218 RMS= 0.81883E-04 Markov E=    -85.95919646     t=      524.7
 GROUPROTATION> Rotating group COO by     133.4488307469278     
 GROUPROTATION> Rotating group NH2 by     79.33384013707780     
 GROUPROTATION> Rotating group 2CH2CH3 by     146.9570252205013     
Qu       3799 E=      -83.7293580701 steps=  347 RMS= 0.53492E-04 Markov E=    -85.55369606     t=      524.9
 GROUPROTATION> Rotating group COO by    -28.87490078428943     
 GROUPROTATION> Rotating group NH2 by    -66.09146163542472     
 GROUPROTATION> Rotating group CH2CH32 by     28.46522929733703     
Qu       3800 E=      -82.7540193892 steps=  209 RMS= 0.98905E-04 Markov E=    -83.72935807     t=      525.0
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     73.71049990448348     
 GROUPROTATION> Rotating group CH2CH31 by     149.9196763869195     
 GROUPROTATION> Rotating group CH2CH32 by     86.66089834762603     
Qu       3801 E=      -82.6656536029 steps=  305 RMS= 0.60283E-04 Markov E=    -82.75401939     t=      525.2
 GROUPROTATION> Rotating group CH2CH32 by     64.66208589109179     
Qu       3802 E=      -82.6656536021 steps=  239 RMS= 0.71630E-04 Markov E=    -82.66565360     t=      525.3
 GROUPROTATION> Rotating group COO by    -45.20754806294780     
 GROUPROTATION> Rotating group NH2 by    -160.2901921112181     
 GROUPROTATION> Rotating group CH2CH31 by    -16.65186149536581     
 GROUPROTATION> Rotating group CH2CH32 by     104.6321668762243     
 GROUPROTATION> Rotating group 2CH2CH3 by     112.6928192401483     
Qu       3803 E=      -84.1005075663 steps=  234 RMS= 0.50133E-04 Markov E=    -82.66565360     t=      525.5
 GROUPROTATION> Rotating group NH2 by    -11.90234220494146     
 GROUPROTATION> Rotating group AMIDE by    -32.52970921934077     
 GROUPROTATION> Rotating group CH2CH31 by     142.5472646732248     
 GROUPROTATION> Rotating group CH2CH32 by    -171.4020954187729     
 GROUPROTATION> Rotating group O2CH2CH3 by     46.67730792636692     
Qu       3804 E=      -85.7197001234 steps=  242 RMS= 0.94947E-04 Markov E=    -84.10050757     t=      525.6
 GROUPROTATION> Rotating group COO by    -32.97937817098107     
 GROUPROTATION> Rotating group NH2 by     32.37769387386344     
 GROUPROTATION> Rotating group CH2CH31 by     32.33829860669059     
 GROUPROTATION> Rotating group CH2CH32 by    -150.8864730911806     
Qu       3805 E=      -86.4034857011 steps=  224 RMS= 0.89987E-04 Markov E=    -85.71970012     t=      525.7
 GROUPROTATION> Rotating group AMIDE by     121.4409123874886     
 GROUPROTATION> Rotating group CH2CH31 by    -127.9443678740860     
 GROUPROTATION> Rotating group CH2CH32 by     133.7432456167736     
 GROUPROTATION> Rotating group 2CH2CH3 by    -81.33160428492833     
Qu       3806 E=      -82.1737444143 steps=  304 RMS= 0.54656E-04 Markov E=    -86.40348570     t=      525.9
 GROUPROTATION> Rotating group COO by    -69.11727121512743     
 GROUPROTATION> Rotating group NH2 by    -138.4644409581174     
 GROUPROTATION> Rotating group CH2CH31 by     67.79718984875194     
 GROUPROTATION> Rotating group CH2CH32 by    -145.9407974267273     
Qu       3807 E=      -85.8469673558 steps=  238 RMS= 0.74646E-04 Markov E=    -86.40348570     t=      526.0
 GROUPROTATION> Rotating group NH2 by     144.7106206593268     
 GROUPROTATION> Rotating group CH2CH31 by     57.08716202806929     
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.82493790217185     
Qu       3808 E=      -84.1005075654 steps=  236 RMS= 0.81050E-04 Markov E=    -85.84696736     t=      526.2
 GROUPROTATION> Rotating group NH2 by     49.83908614642232     
 GROUPROTATION> Rotating group AMIDE by    -93.98359422996796     
 GROUPROTATION> Rotating group CH2CH31 by    -43.92145372698594     
 GROUPROTATION> Rotating group 2CH2CH3 by    -13.22956287061853     
Qu       3809 E=      -85.8656703958 steps=  239 RMS= 0.81689E-04 Markov E=    -85.84696736     t=      526.3
 GROUPROTATION> Rotating group COO by     60.51431684946498     
 GROUPROTATION> Rotating group NH2 by    -33.03395253718163     
 GROUPROTATION> Rotating group AMIDE by    -127.7492927127547     
Qu       3810 E=      -83.9586014281 steps=  225 RMS= 0.54855E-04 Markov E=    -85.86567040     t=      526.4
 GROUPROTATION> Rotating group COO by     68.70882757930285     
 GROUPROTATION> Rotating group AMIDE by     59.29818943371039     
 GROUPROTATION> Rotating group CH2CH32 by     37.38119082319553     
Qu       3811 E=      -85.8469676631 steps=  239 RMS= 0.37012E-04 Markov E=    -85.86567040     t=      526.6
 GROUPROTATION> Rotating group NH2 by    -174.3514002088368     
 GROUPROTATION> Rotating group AMIDE by    -65.63516660131222     
 GROUPROTATION> Rotating group CH2CH32 by    -129.7056138670515     
 GROUPROTATION> Rotating group O2CH2CH3 by     158.3722584879172     
Qu       3812 E=      -81.2248092923 steps=  223 RMS= 0.72054E-04 Markov E=    -85.84696766     t=      526.7
 GROUPROTATION> Rotating group CH2CH31 by    -21.24188093542156     
 GROUPROTATION> Rotating group CH2CH32 by     92.82314899110668     
 GROUPROTATION> Rotating group 2CH2CH3 by     10.23498731898894     
 GROUPROTATION> Rotating group O2CH2CH3 by    -1.470058132866139     
Qu       3813 E=      -86.3908539953 steps=  212 RMS= 0.45967E-04 Markov E=    -85.84696766     t=      526.8
 GROUPROTATION> Rotating group AMIDE by     136.7284777474122     
 GROUPROTATION> Rotating group CH2CH31 by    -163.0409698934133     
Qu       3814 E=      -85.0965512949 steps=  237 RMS= 0.56641E-04 Markov E=    -86.39085400     t=      526.9
 GROUPROTATION> Rotating group NH2 by    -150.6538291253325     
 GROUPROTATION> Rotating group AMIDE by     75.74008755844044     
 GROUPROTATION> Rotating group CH2CH32 by    -179.2200648477093     
Qu       3815 E=      -85.0021998641 steps=  252 RMS= 0.57315E-04 Markov E=    -86.39085400     t=      527.1
 GROUPROTATION> Rotating group CH2CH31 by    -69.63624431424154     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.6193102043799     
Qu       3816 E=      -82.0078358116 steps=  261 RMS= 0.85210E-04 Markov E=    -86.39085400     t=      527.2
 GROUPROTATION> Rotating group COO by    -78.89543481841038     
 GROUPROTATION> Rotating group NH2 by    -143.4782709005600     
 GROUPROTATION> Rotating group CH2CH31 by    -5.704929401670801     
Qu       3817 E=      -85.5550877244 steps=  224 RMS= 0.77877E-04 Markov E=    -86.39085400     t=      527.3
 GROUPROTATION> Rotating group COO by     139.7473223737929     
 GROUPROTATION> Rotating group CH2CH31 by     39.82423105148801     
Qu       3818 E=      -85.5536962699 steps=  237 RMS= 0.55905E-04 Markov E=    -85.55508772     t=      527.5
 GROUPROTATION> Rotating group NH2 by     1.014326153809808     
 GROUPROTATION> Rotating group CH2CH31 by     172.2469856493300     
 GROUPROTATION> Rotating group CH2CH32 by    -165.7089759037542     
 GROUPROTATION> Rotating group O2CH2CH3 by     100.7918256075612     
Qu       3819 E=      -81.9862678639 steps=  291 RMS= 0.95182E-04 Markov E=    -85.55369627     t=      527.6
 GROUPROTATION> Rotating group CH2CH31 by    -63.31967014542174     
 GROUPROTATION> Rotating group 2CH2CH3 by    -115.3737678590912     
Qu       3820 E=      -82.7555578152 steps=  236 RMS= 0.36259E-04 Markov E=    -85.55369627     t=      527.8
 GROUPROTATION> Rotating group COO by    -10.84775434066273     
 GROUPROTATION> Rotating group NH2 by     129.9325924165731     
Qu       3821 E=      -86.3903609225 steps=  209 RMS= 0.94011E-04 Markov E=    -85.55369627     t=      527.9
 GROUPROTATION> Rotating group COO by    -128.2262346375667     
 GROUPROTATION> Rotating group CH2CH31 by     100.4521285804718     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.10175739251306     
Qu       3822 E=      -86.5165947085 steps=  258 RMS= 0.81022E-04 Markov E=    -86.39036092     t=      528.0
 GROUPROTATION> Rotating group CH2CH31 by    -26.36414677517559     
 GROUPROTATION> Rotating group CH2CH32 by    -130.8718380911062     
 GROUPROTATION> Rotating group 2CH2CH3 by    -55.26554225958517     
Qu       3823 E=      -84.6413098081 steps=  227 RMS= 0.13320E-04 Markov E=    -86.51659471     t=      528.2
 GROUPROTATION> Rotating group 2CH2CH3 by     96.87594665241686     
Qu       3824 E=      -86.0163936532 steps=  257 RMS= 0.43074E-04 Markov E=    -86.51659471     t=      528.3
 GROUPROTATION> Rotating group NH2 by     113.6200759500863     
 GROUPROTATION> Rotating group AMIDE by    -80.36507844757247     
 GROUPROTATION> Rotating group CH2CH31 by    -169.3189338547923     
 GROUPROTATION> Rotating group CH2CH32 by     135.9007015452657     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.10567408290217     
Qu       3825 E=      -82.8565592048 steps=  263 RMS= 0.83431E-04 Markov E=    -86.01639365     t=      528.4
 GROUPROTATION> Rotating group NH2 by     29.64176069124553     
 GROUPROTATION> Rotating group CH2CH32 by     75.49121418258335     
Qu       3826 E=      -86.4456290267 steps=  216 RMS= 0.80784E-04 Markov E=    -86.01639365     t=      528.6
 GROUPROTATION> Rotating group COO by     162.7483045839926     
 GROUPROTATION> Rotating group NH2 by     51.65548726696481     
 GROUPROTATION> Rotating group AMIDE by    -6.974237306553832     
 GROUPROTATION> Rotating group CH2CH31 by    -175.8177025812734     
 GROUPROTATION> Rotating group CH2CH32 by    -92.87461137481634     
Qu       3827 E=      -85.2351852170 steps=  242 RMS= 0.45785E-04 Markov E=    -86.44562903     t=      528.7
 GROUPROTATION> Rotating group COO by     64.69764394803688     
 GROUPROTATION> Rotating group NH2 by    -127.7137315846581     
 GROUPROTATION> Rotating group CH2CH31 by    -63.66938957956925     
 GROUPROTATION> Rotating group O2CH2CH3 by     169.1459606191613     
Qu       3828 E=      -84.0086390376 steps=  297 RMS= 0.72079E-04 Markov E=    -85.23518522     t=      528.9
 GROUPROTATION> Rotating group COO by    -163.2536413742652     
 GROUPROTATION> Rotating group 2CH2CH3 by     178.1424255537366     
Qu       3829 E=      -82.0078358121 steps=  284 RMS= 0.59536E-04 Markov E=    -85.23518522     t=      529.0
 GROUPROTATION> Rotating group NH2 by    -129.6143922181381     
 GROUPROTATION> Rotating group AMIDE by     122.0546124146117     
 GROUPROTATION> Rotating group CH2CH31 by    -36.93063866836449     
 GROUPROTATION> Rotating group CH2CH32 by     46.83584975722469     
 GROUPROTATION> Rotating group 2CH2CH3 by    -104.9434113534892     
 GROUPROTATION> Rotating group O2CH2CH3 by    -103.0675468032065     
Qu       3830 E=      -84.1060321303 steps=  324 RMS= 0.88033E-04 Markov E=    -85.23518522     t=      529.2
 GROUPROTATION> Rotating group COO by    -60.36794897659030     
 GROUPROTATION> Rotating group CH2CH31 by    -14.90887100891442     
Qu       3831 E=      -85.2351851841 steps=  219 RMS= 0.48110E-04 Markov E=    -85.23518522     t=      529.3
 GROUPROTATION> Rotating group NH2 by     151.8632512008859     
 GROUPROTATION> Rotating group CH2CH31 by     129.5273459662414     
 GROUPROTATION> Rotating group O2CH2CH3 by     117.7600411162562     
Qu       3832 E=      -84.0439653024 steps=  270 RMS= 0.54677E-04 Markov E=    -85.23518518     t=      529.5
 GROUPROTATION> Rotating group COO by    -179.6664444214863     
 GROUPROTATION> Rotating group AMIDE by    -11.64760571528533     
 GROUPROTATION> Rotating group CH2CH31 by     51.14874187681090     
Qu       3833 E=      -83.2607243277 steps=  212 RMS= 0.81076E-04 Markov E=    -84.04396530     t=      529.6
 GROUPROTATION> Rotating group NH2 by     33.81600875591730     
 GROUPROTATION> Rotating group CH2CH31 by    -46.42368026957540     
 GROUPROTATION> Rotating group O2CH2CH3 by    -7.610841877383261     
Qu       3834 E=      -84.0444034597 steps=  225 RMS= 0.27475E-04 Markov E=    -83.26072433     t=      529.7
 GROUPROTATION> Rotating group AMIDE by    -1.749742311256650     
 GROUPROTATION> Rotating group 2CH2CH3 by     28.44331715641745     
Qu       3835 E=      -84.0444034594 steps=  225 RMS= 0.34669E-04 Markov E=    -84.04440346     t=      529.9
 GROUPROTATION> Rotating group COO by    -80.68594689261900     
 GROUPROTATION> Rotating group NH2 by     140.4669362456898     
 GROUPROTATION> Rotating group AMIDE by    -4.948426618696491     
Qu       3836 E=      -83.6260290570 steps=  237 RMS= 0.75936E-04 Markov E=    -84.04440346     t=      530.0
 GROUPROTATION> Rotating group COO by    -142.7948664109587     
 GROUPROTATION> Rotating group AMIDE by    -63.69573972606550     
 GROUPROTATION> Rotating group CH2CH32 by    -157.7203771292528     
Qu       3837 E=      -83.0793679741 steps=  230 RMS= 0.59800E-04 Markov E=    -83.62602906     t=      530.1
 GROUPROTATION> Rotating group AMIDE by    -164.0137281568974     
 GROUPROTATION> Rotating group CH2CH31 by     140.1416588085213     
Qu       3838 E=      -79.7548704352 steps=  240 RMS= 0.17179E-04 Markov E=    -83.62602906     t=      530.3
 GROUPROTATION> Rotating group COO by    -167.5536135998266     
 GROUPROTATION> Rotating group AMIDE by     138.0841230998942     
 GROUPROTATION> Rotating group CH2CH31 by     56.74638869542046     
 GROUPROTATION> Rotating group CH2CH32 by    -94.95427010546631     
 GROUPROTATION> Rotating group O2CH2CH3 by    -66.42812295345271     
Qu       3839 E=      -82.5663946047 steps=  292 RMS= 0.87695E-04 Markov E=    -83.62602906     t=      530.4
 GROUPROTATION> Rotating group NH2 by     159.1652515077809     
Qu       3840 E=      -84.6569683380 steps=  209 RMS= 0.69777E-04 Markov E=    -83.62602906     t=      530.5
 GROUPROTATION> Rotating group AMIDE by     158.1679650989987     
 GROUPROTATION> Rotating group CH2CH31 by    -162.4864613146969     
Qu       3841 E=      -82.0048655056 steps=  283 RMS= 0.65706E-04 Markov E=    -84.65696834     t=      530.7
 GROUPROTATION> Rotating group COO by     2.073962622623124     
 GROUPROTATION> Rotating group AMIDE by    -40.51384568768838     
 GROUPROTATION> Rotating group CH2CH31 by    -170.1570181199111     
 GROUPROTATION> Rotating group CH2CH32 by     177.8351312991627     
Qu       3842 E=      -81.3382775950 steps=  295 RMS= 0.90774E-04 Markov E=    -84.65696834     t=      530.9
 GROUPROTATION> Rotating group COO by    -45.03306447645343     
 GROUPROTATION> Rotating group NH2 by    -121.3642007632769     
 GROUPROTATION> Rotating group CH2CH32 by     90.13845711097261     
 GROUPROTATION> Rotating group 2CH2CH3 by     56.11978485051836     
Qu       3843 E=      -82.2606416546 steps=  218 RMS= 0.68951E-04 Markov E=    -84.65696834     t=      531.0
 GROUPROTATION> Rotating group COO by    -115.5549487777668     
 GROUPROTATION> Rotating group NH2 by     139.7134219267100     
 GROUPROTATION> Rotating group AMIDE by    -127.2563427796944     
 GROUPROTATION> Rotating group CH2CH31 by     141.0927443204655     
 GROUPROTATION> Rotating group CH2CH32 by    -125.2383971175879     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.33619090315704     
Qu       3844 E=      -80.7104506879 steps=  293 RMS= 0.36460E-04 Markov E=    -82.26064165     t=      531.2
 GROUPROTATION> Rotating group COO by    -15.43360284557249     
 GROUPROTATION> Rotating group NH2 by     41.24436469014010     
Qu       3845 E=      -82.2606417295 steps=  202 RMS= 0.63731E-04 Markov E=    -82.26064165     t=      531.3
 GROUPROTATION> Rotating group AMIDE by    -73.82958782551320     
 GROUPROTATION> Rotating group CH2CH32 by    -57.49395829746857     
Qu       3846 E=      -80.8308352523 steps=  268 RMS= 0.82900E-04 Markov E=    -82.26064173     t=      531.4
 GROUPROTATION> Rotating group COO by     77.51005855512470     
 GROUPROTATION> Rotating group NH2 by     85.17592262657797     
 GROUPROTATION> Rotating group AMIDE by     72.18878571327546     
 GROUPROTATION> Rotating group O2CH2CH3 by     13.23925483333108     
Qu       3847 E=      -83.3807476800 steps=  265 RMS= 0.96673E-04 Markov E=    -82.26064173     t=      531.6
 GROUPROTATION> Rotating group COO by     127.0996080797100     
 GROUPROTATION> Rotating group NH2 by    -125.2311101193759     
 GROUPROTATION> Rotating group AMIDE by     28.90587775319204     
 GROUPROTATION> Rotating group CH2CH32 by     53.31549756449736     
Qu       3848 E=      -82.1532611212 steps=  231 RMS= 0.91234E-04 Markov E=    -83.38074768     t=      531.7
 GROUPROTATION> Rotating group NH2 by    -123.5163189422632     
 GROUPROTATION> Rotating group 2CH2CH3 by    -57.88340684455859     
Qu       3849 E=      -81.2248094455 steps=  228 RMS= 0.81904E-04 Markov E=    -83.38074768     t=      531.8
 GROUPROTATION> Rotating group NH2 by    -63.44577566186807     
Qu       3850 E=      -83.3807475532 steps=  222 RMS= 0.98272E-04 Markov E=    -83.38074768     t=      532.0
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    -31.74196877714605     
 GROUPROTATION> Rotating group CH2CH32 by    -131.4043792300775     
Qu       3851 E=      -84.7614012821 steps=  245 RMS= 0.38637E-04 Markov E=    -83.38074755     t=      532.1
 GROUPROTATION> Rotating group AMIDE by    -169.8061234059971     
 GROUPROTATION> Rotating group CH2CH31 by     169.5809833237864     
 GROUPROTATION> Rotating group CH2CH32 by    -92.02990018239545     
 GROUPROTATION> Rotating group 2CH2CH3 by     66.35474437761587     
Qu       3852 E=      -80.1879036872 steps=  225 RMS= 0.98946E-04 Markov E=    -84.76140128     t=      532.2
 GROUPROTATION> Rotating group COO by    -51.40847139431472     
 GROUPROTATION> Rotating group NH2 by     21.79096595638846     
 GROUPROTATION> Rotating group CH2CH31 by    -142.2930356664692     
Qu       3853 E=      -78.0352932340 steps=  245 RMS= 0.97627E-04 Markov E=    -80.18790369     t=      532.4
 GROUPROTATION> Rotating group COO by    -137.1316285009771     
 GROUPROTATION> Rotating group NH2 by    -6.958795260737222     
 GROUPROTATION> Rotating group CH2CH32 by    -115.8784300508321     
 GROUPROTATION> Rotating group 2CH2CH3 by     1.802031961660813     
Qu       3854 E=      -81.9542180966 steps=  293 RMS= 0.83370E-04 Markov E=    -80.18790369     t=      532.5
 GROUPROTATION> Rotating group COO by    -107.1850007489532     
 GROUPROTATION> Rotating group NH2 by    -68.53107955134858     
 GROUPROTATION> Rotating group AMIDE by    -1.909365408864883     
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.84255181364600     
 GROUPROTATION> Rotating group O2CH2CH3 by    -31.43344754270283     
Qu       3855 E=      -78.6629691367 steps=  219 RMS= 0.81093E-04 Markov E=    -81.95421810     t=      532.7
 GROUPROTATION> Rotating group COO by    -56.36251494744958     
 GROUPROTATION> Rotating group NH2 by     108.2211065182632     
 GROUPROTATION> Rotating group CH2CH32 by     89.27435019968550     
Qu       3856 E=      -82.2601298371 steps=  227 RMS= 0.86756E-04 Markov E=    -81.95421810     t=      532.8
 GROUPROTATION> Rotating group COO by    -97.68724973025991     
 GROUPROTATION> Rotating group NH2 by    -6.394942772426608     
 GROUPROTATION> Rotating group CH2CH32 by     57.84297385787045     
Qu       3857 E=      -82.2650194320 steps=  248 RMS= 0.82236E-04 Markov E=    -82.26012984     t=      532.9
 GROUPROTATION> Rotating group COO by    -112.5474025823205     
 GROUPROTATION> Rotating group NH2 by     89.94635021951623     
 GROUPROTATION> Rotating group CH2CH31 by     56.51768090026903     
 GROUPROTATION> Rotating group CH2CH32 by     155.8242258987419     
Qu       3858 E=      -81.0470640234 steps=  251 RMS= 0.97355E-04 Markov E=    -82.26501943     t=      533.1
 GROUPROTATION> Rotating group COO by    -40.08151492650510     
 GROUPROTATION> Rotating group AMIDE by     159.3666559831186     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.36737995705973     
Qu       3859 E=      -85.4546853828 steps=  239 RMS= 0.37964E-04 Markov E=    -82.26501943     t=      533.2
 GROUPROTATION> Rotating group COO by    -61.39061392498876     
 GROUPROTATION> Rotating group NH2 by     10.79857474439695     
Qu       3860 E=      -85.4546851221 steps=  217 RMS= 0.84152E-04 Markov E=    -85.45468538     t=      533.3
 GROUPROTATION> Rotating group COO by     146.7432448670920     
 GROUPROTATION> Rotating group NH2 by     164.4330645971979     
 GROUPROTATION> Rotating group AMIDE by     16.45932465937218     
 GROUPROTATION> Rotating group CH2CH31 by     93.20992658948434     
Qu       3861 E=      -82.8975565790 steps=  303 RMS= 0.38995E-04 Markov E=    -85.45468512     t=      533.5
 GROUPROTATION> Rotating group COO by     79.35220694199320     
 GROUPROTATION> Rotating group NH2 by     70.79089332461490     
 GROUPROTATION> Rotating group CH2CH31 by    -163.5719391936479     
 GROUPROTATION> Rotating group 2CH2CH3 by     30.20849382725826     
Qu       3862 E=      -85.0021998652 steps=  293 RMS= 0.47715E-04 Markov E=    -85.45468512     t=      533.7
 GROUPROTATION> Rotating group COO by     115.2252215179787     
 GROUPROTATION> Rotating group CH2CH31 by    -124.0719578355286     
 GROUPROTATION> Rotating group 2CH2CH3 by     83.75825208737416     
Qu       3863 E=      -81.9862678633 steps=  256 RMS= 0.88490E-04 Markov E=    -85.00219987     t=      533.8
 GROUPROTATION> Rotating group CH2CH31 by    -44.17965630243174     
 GROUPROTATION> Rotating group CH2CH32 by     63.29468224458869     
Qu       3864 E=      -85.7002296416 steps=  231 RMS= 0.77488E-04 Markov E=    -81.98626786     t=      533.9
 GROUPROTATION> Rotating group COO by     106.0084325680547     
 GROUPROTATION> Rotating group 2CH2CH3 by    -21.31927549958013     
Qu       3865 E=      -85.6993185056 steps=  227 RMS= 0.43119E-04 Markov E=    -85.70022964     t=      534.1
 GROUPROTATION> Rotating group COO by     74.55915760741236     
 GROUPROTATION> Rotating group CH2CH31 by    -50.34319180747561     
 GROUPROTATION> Rotating group 2CH2CH3 by    -25.77285241223351     
Qu       3866 E=      -85.6993185597 steps=  272 RMS= 0.85828E-04 Markov E=    -85.69931851     t=      534.2
 GROUPROTATION> Rotating group COO by     15.23959141571511     
 GROUPROTATION> Rotating group NH2 by     30.63990330894261     
 GROUPROTATION> Rotating group CH2CH32 by    -99.85588529606994     
 GROUPROTATION> Rotating group 2CH2CH3 by     106.6731160499550     
 GROUPROTATION> Rotating group O2CH2CH3 by     105.2274879244377     
Qu       3867 E=      -83.5921721269 steps=  429 RMS= 0.32748E-04 Markov E=    -85.69931856     t=      534.5
 GROUPROTATION> Rotating group COO by     51.39913201057555     
 GROUPROTATION> Rotating group 2CH2CH3 by    -100.6890409869665     
 GROUPROTATION> Rotating group O2CH2CH3 by     141.1057534463997     
Qu       3868 E=      -81.8315034370 steps=  211 RMS= 0.94041E-04 Markov E=    -85.69931856     t=      534.6
 GROUPROTATION> Rotating group NH2 by    -38.04758792755569     
 GROUPROTATION> Rotating group CH2CH32 by     96.39474860304307     
 GROUPROTATION> Rotating group 2CH2CH3 by    -132.5810980856226     
Qu       3869 E=      -85.6901231878 steps=  245 RMS= 0.58660E-04 Markov E=    -85.69931856     t=      534.7
 GROUPROTATION> Rotating group COO by    -74.86245118155311     
 GROUPROTATION> Rotating group NH2 by    -118.8077941655816     
 GROUPROTATION> Rotating group AMIDE by    -176.0761622935597     
Qu       3870 E=      -84.0746317897 steps=  219 RMS= 0.25099E-04 Markov E=    -85.69012319     t=      534.9
 GROUPROTATION> Rotating group COO by     68.81336569500601     
 GROUPROTATION> Rotating group NH2 by    -166.2687774133966     
Qu       3871 E=      -86.0898611076 steps=  209 RMS= 0.93660E-04 Markov E=    -85.69012319     t=      535.0
 GROUPROTATION> Rotating group NH2 by     29.44479878328033     
 GROUPROTATION> Rotating group AMIDE by     178.7069636728827     
 GROUPROTATION> Rotating group CH2CH31 by     48.19717908416111     
 GROUPROTATION> Rotating group CH2CH32 by    -90.41257152572594     
Qu       3872 E=      -83.5179147011 steps=  211 RMS= 0.54029E-04 Markov E=    -86.08986111     t=      535.1
 GROUPROTATION> Rotating group CH2CH31 by    -35.92307551475614     
 GROUPROTATION> Rotating group CH2CH32 by     61.92392543306666     
Qu       3873 E=      -85.2829800635 steps=  231 RMS= 0.81104E-04 Markov E=    -86.08986111     t=      535.2
 GROUPROTATION> Rotating group CH2CH31 by    -32.36238108562235     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.8753099117042     
Qu       3874 E=      -82.8657438977 steps=  208 RMS= 0.66620E-04 Markov E=    -86.08986111     t=      535.3
 GROUPROTATION> Rotating group COO by     150.6645270646100     
 GROUPROTATION> Rotating group NH2 by    -47.42277233535291     
Qu       3875 E=      -86.0860727605 steps=  214 RMS= 0.62357E-04 Markov E=    -86.08986111     t=      535.5
 GROUPROTATION> Rotating group NH2 by     136.3198538419935     
 GROUPROTATION> Rotating group AMIDE by    -27.31215430699321     
 GROUPROTATION> Rotating group CH2CH31 by     100.2142137413891     
Qu       3876 E=      -85.9616672672 steps=  217 RMS= 0.23129E-04 Markov E=    -86.08607276     t=      535.6
 GROUPROTATION> Rotating group COO by    -147.6337167277497     
 GROUPROTATION> Rotating group NH2 by    -135.5950159771707     
 GROUPROTATION> Rotating group 2CH2CH3 by     133.9362589822385     
Qu       3877 E=      -84.5461009645 steps=  263 RMS= 0.58398E-04 Markov E=    -85.96166727     t=      535.7
 GROUPROTATION> Rotating group COO by     160.1775520235789     
 GROUPROTATION> Rotating group NH2 by    -39.45571390604033     
 GROUPROTATION> Rotating group AMIDE by     94.86829979923004     
 GROUPROTATION> Rotating group CH2CH31 by     53.05579469609686     
Qu       3878 E=      -84.5414990096 steps=  257 RMS= 0.57446E-04 Markov E=    -84.54610096     t=      535.9
 GROUPROTATION> Rotating group COO by    -69.76751331745533     
 GROUPROTATION> Rotating group NH2 by     25.23350433228781     
 GROUPROTATION> Rotating group AMIDE by    -161.4843107187083     
 GROUPROTATION> Rotating group CH2CH32 by     165.3565669262146     
 GROUPROTATION> Rotating group O2CH2CH3 by    -150.5044078684648     
Qu       3879 E=      -79.9165984833 steps=  235 RMS= 0.43774E-04 Markov E=    -84.54149901     t=      536.0
 GROUPROTATION> Rotating group COO by    -21.84765874643983     
 GROUPROTATION> Rotating group NH2 by     161.9868035510646     
Qu       3880 E=      -84.1847098202 steps=  217 RMS= 0.22869E-04 Markov E=    -84.54149901     t=      536.1
 GROUPROTATION> Rotating group COO by    -89.77277547740272     
 GROUPROTATION> Rotating group NH2 by    -51.20309945690570     
 GROUPROTATION> Rotating group CH2CH31 by    -61.44794098955930     
 GROUPROTATION> Rotating group CH2CH32 by    -78.33262894614666     
 GROUPROTATION> Rotating group 2CH2CH3 by    -155.7108909171674     
Qu       3881 E=      -82.6823747356 steps=  363 RMS= 0.97033E-04 Markov E=    -84.18470982     t=      536.3
 GROUPROTATION> Rotating group COO by     157.4057783002830     
 GROUPROTATION> Rotating group AMIDE by    -80.43718857821219     
 GROUPROTATION> Rotating group CH2CH31 by     76.38126124699002     
Qu       3882 E=      -84.6740318100 steps=  265 RMS= 0.72995E-04 Markov E=    -84.18470982     t=      536.5
 GROUPROTATION> Rotating group NH2 by     101.2532813751040     
 GROUPROTATION> Rotating group CH2CH32 by     141.1354617560753     
 GROUPROTATION> Rotating group O2CH2CH3 by     20.98826912542775     
Qu       3883 E=      -84.1776349132 steps=  231 RMS= 0.62883E-04 Markov E=    -84.67403181     t=      536.6
 GROUPROTATION> Rotating group NH2 by     139.8312635490598     
Qu       3884 E=      -83.7362769920 steps=  192 RMS= 0.71657E-04 Markov E=    -84.17763491     t=      536.7
 GROUPROTATION> Rotating group COO by     169.3154790026308     
 GROUPROTATION> Rotating group NH2 by    -77.84435247012730     
 GROUPROTATION> Rotating group AMIDE by    -116.6255881212975     
Qu       3885 E=      -80.9600007812 steps=  234 RMS= 0.43479E-04 Markov E=    -84.17763491     t=      536.8
 GROUPROTATION> Rotating group COO by     2.669072052980841     
 GROUPROTATION> Rotating group CH2CH31 by     100.7149662616868     
 GROUPROTATION> Rotating group CH2CH32 by     140.3530611784904     
Qu       3886 E=      -86.7599739078 steps=  212 RMS= 0.99098E-04 Markov E=    -84.17763491     t=      537.0
 GROUPROTATION> Rotating group COO by     164.1027814188784     
 GROUPROTATION> Rotating group NH2 by    -84.12399443855465     
 GROUPROTATION> Rotating group CH2CH31 by     122.2801579693598     
Qu       3887 E=      -81.9867715772 steps=  258 RMS= 0.82744E-04 Markov E=    -86.75997391     t=      537.1
 GROUPROTATION> Rotating group NH2 by    -109.1296818786379     
 GROUPROTATION> Rotating group AMIDE by     129.4910218686701     
 GROUPROTATION> Rotating group CH2CH31 by     158.2596036621728     
Qu       3888 E=      -79.9599574228 steps=  261 RMS= 0.69599E-04 Markov E=    -86.75997391     t=      537.3
 GROUPROTATION> Rotating group NH2 by     106.7092205182938     
 GROUPROTATION> Rotating group CH2CH32 by     14.68203343773029     
Qu       3889 E=      -86.0063118948 steps=  204 RMS= 0.71110E-04 Markov E=    -86.75997391     t=      537.4
 GROUPROTATION> Rotating group AMIDE by     37.38985648393156     
 GROUPROTATION> Rotating group O2CH2CH3 by    -16.99153737252052     
Qu       3890 E=      -86.0063120519 steps=  215 RMS= 0.63033E-04 Markov E=    -86.00631189     t=      537.5
 GROUPROTATION> Rotating group COO by    -106.6991804660772     
 GROUPROTATION> Rotating group CH2CH31 by     120.3138597522103     
Qu       3891 E=      -82.4464968430 steps=  236 RMS= 0.51977E-04 Markov E=    -86.00631205     t=      537.6
 GROUPROTATION> Rotating group COO by     21.98890353479526     
 GROUPROTATION> Rotating group NH2 by    -52.73456900252613     
 GROUPROTATION> Rotating group AMIDE by    -142.6264447251850     
 GROUPROTATION> Rotating group CH2CH31 by     54.50217085179872     
Qu       3892 E=      -84.4206443804 steps=  242 RMS= 0.35846E-04 Markov E=    -86.00631205     t=      537.7
 GROUPROTATION> Rotating group COO by     53.71603981738170     
Qu       3893 E=      -86.0063120894 steps=  202 RMS= 0.56183E-04 Markov E=    -86.00631205     t=      537.9
 GROUPROTATION> Rotating group NH2 by     15.06450000715540     
 GROUPROTATION> Rotating group AMIDE by    -120.8454179833876     
 GROUPROTATION> Rotating group CH2CH32 by    -70.87953609973117     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.79743733587499     
Qu       3894 E=      -84.1609264300 steps=  239 RMS= 0.82338E-04 Markov E=    -86.00631209     t=      538.0
 GROUPROTATION> Rotating group NH2 by     98.50668984311024     
 GROUPROTATION> Rotating group CH2CH31 by    -56.35570055776169     
Qu       3895 E=      -84.8353236452 steps=  244 RMS= 0.86226E-04 Markov E=    -86.00631209     t=      538.1
 GROUPROTATION> Rotating group COO by    -99.74368968735408     
 GROUPROTATION> Rotating group NH2 by    -154.7684530302013     
 GROUPROTATION> Rotating group AMIDE by     24.12529237704079     
 GROUPROTATION> Rotating group 2CH2CH3 by    -94.34663329143210     
Qu       3896 E=      -85.8919624623 steps=  264 RMS= 0.50957E-04 Markov E=    -86.00631209     t=      538.3
 GROUPROTATION> Rotating group COO by    -154.1217012200724     
 GROUPROTATION> Rotating group AMIDE by     128.7524873025105     
 GROUPROTATION> Rotating group CH2CH31 by     94.48343749627328     
 GROUPROTATION> Rotating group CH2CH32 by    -66.95643055061971     
Qu       3897 E=      -84.3628042780 steps=  229 RMS= 0.49795E-04 Markov E=    -85.89196246     t=      538.4
 GROUPROTATION> Rotating group NH2 by    -18.47364105107894     
 GROUPROTATION> Rotating group AMIDE by    -35.26685632707143     
 GROUPROTATION> Rotating group CH2CH31 by    -118.1397949743483     
 GROUPROTATION> Rotating group O2CH2CH3 by    -95.16644104064204     
Qu       3898 E=      -81.9575512389 steps=  265 RMS= 0.80232E-04 Markov E=    -84.36280428     t=      538.6
 GROUPROTATION> Rotating group AMIDE by    -102.0046554007807     
 GROUPROTATION> Rotating group CH2CH32 by     90.39621245758036     
Qu       3899 E=      -83.7866163507 steps=  313 RMS= 0.88572E-04 Markov E=    -84.36280428     t=      538.7
 GROUPROTATION> Rotating group NH2 by     67.83067794449831     
 GROUPROTATION> Rotating group AMIDE by     157.8533159481567     
 GROUPROTATION> Rotating group O2CH2CH3 by     142.4561568027519     
Qu       3900 E=      -85.3518065867 steps=  360 RMS= 0.99025E-04 Markov E=    -84.36280428     t=      539.0
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 AMIDE by     153.3022492124269     
 GROUPROTATION> Rotating group CH2CH31 by    -96.71469191502585     
 GROUPROTATION> Rotating group O2CH2CH3 by    -46.88993641459913     
Qu       3901 E=      -84.3781039735 steps=  247 RMS= 0.69031E-04 Markov E=    -85.35180659     t=      539.1
 GROUPROTATION> Rotating group NH2 by     58.40137542981905     
 GROUPROTATION> Rotating group CH2CH32 by    -150.2197382729194     
Qu       3902 E=      -84.2764508003 steps=  217 RMS= 0.80550E-04 Markov E=    -84.37810397     t=      539.2
 GROUPROTATION> Rotating group AMIDE by    -165.9795227445484     
Qu       3903 E=      -86.0088623991 steps=  199 RMS= 0.30030E-04 Markov E=    -84.27645080     t=      539.4
 GROUPROTATION> Rotating group NH2 by     169.6830769648011     
 GROUPROTATION> Rotating group CH2CH31 by    -163.2841757453285     
Qu       3904 E=      -85.0630590520 steps=  225 RMS= 0.78678E-04 Markov E=    -86.00886240     t=      539.5
 GROUPROTATION> Rotating group COO by    -136.4259753389410     
 GROUPROTATION> Rotating group NH2 by    -99.78129670740614     
 GROUPROTATION> Rotating group CH2CH31 by    -11.28413162109824     
Qu       3905 E=      -85.6862523937 steps=  217 RMS= 0.62438E-04 Markov E=    -85.06305905     t=      539.6
 GROUPROTATION> Rotating group COO by     122.7595555591669     
 GROUPROTATION> Rotating group NH2 by     145.8583935305799     
 GROUPROTATION> Rotating group CH2CH32 by     147.5077060232390     
 GROUPROTATION> Rotating group 2CH2CH3 by     103.0984100844237     
Qu       3906 E=      -82.8715278824 steps=  258 RMS= 0.48655E-04 Markov E=    -85.68625239     t=      539.7
 GROUPROTATION> Rotating group NH2 by     41.31689231150133     
Qu       3907 E=      -85.6862517669 steps=  207 RMS= 0.81034E-04 Markov E=    -85.68625239     t=      539.9
 GROUPROTATION> Rotating group COO by    -135.2905312687819     
 GROUPROTATION> Rotating group NH2 by     147.8104282982751     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.4169780371497     
Qu       3908 E=      -85.9489249210 steps=  279 RMS= 0.39259E-04 Markov E=    -85.68625177     t=      540.0
 GROUPROTATION> Rotating group COO by    -123.6724571824092     
 GROUPROTATION> Rotating group NH2 by    -94.17734634639871     
 GROUPROTATION> Rotating group AMIDE by    -75.58142108085582     
 GROUPROTATION> Rotating group CH2CH31 by     15.40561049863297     
Qu       3909 E=      -86.4121624715 steps=  234 RMS= 0.99200E-04 Markov E=    -85.94892492     t=      540.1
 GROUPROTATION> Rotating group COO by    -57.48230211107991     
 GROUPROTATION> Rotating group NH2 by    -44.19588774275647     
 GROUPROTATION> Rotating group CH2CH31 by    -104.3388621544051     
 GROUPROTATION> Rotating group 2CH2CH3 by     133.6102942362917     
Qu       3910 E=      -85.2271541914 steps=  279 RMS= 0.85585E-04 Markov E=    -86.41216247     t=      540.3
 GROUPROTATION> Rotating group O2CH2CH3 by     177.8723565351553     
Qu       3911 E=      -84.6467735945 steps=  211 RMS= 0.47894E-04 Markov E=    -86.41216247     t=      540.4
 GROUPROTATION> Rotating group COO by    -26.51375016066486     
 GROUPROTATION> Rotating group NH2 by    -128.9940885819535     
 GROUPROTATION> Rotating group CH2CH31 by    -58.33792784458468     
Qu       3912 E=      -85.3927531339 steps=  254 RMS= 0.73279E-04 Markov E=    -86.41216247     t=      540.6
 GROUPROTATION> Rotating group NH2 by     73.26558590357693     
 GROUPROTATION> Rotating group O2CH2CH3 by     104.7616179475237     
Qu       3913 E=      -85.6862524645 steps=  248 RMS= 0.94031E-04 Markov E=    -86.41216247     t=      540.7
 GROUPROTATION> Rotating group COO by    -73.06717343024275     
 GROUPROTATION> Rotating group AMIDE by     119.5420176545210     
 GROUPROTATION> Rotating group CH2CH31 by    -2.684674611896742     
 GROUPROTATION> Rotating group O2CH2CH3 by    -137.7245751827343     
Qu       3914 E=      -84.5232105254 steps=  274 RMS= 0.55039E-04 Markov E=    -85.68625246     t=      540.9
 GROUPROTATION> Rotating group COO by    -91.63116646027441     
 GROUPROTATION> Rotating group NH2 by     88.26494826069806     
 GROUPROTATION> Rotating group AMIDE by     102.5877553549727     
Qu       3915 E=      -85.9489249210 steps=  279 RMS= 0.29883E-04 Markov E=    -84.52321053     t=      541.0
 GROUPROTATION> Rotating group COO by    -147.4598488686463     
 GROUPROTATION> Rotating group AMIDE by     156.7988425129991     
 GROUPROTATION> Rotating group CH2CH32 by    -169.8013373597564     
Qu       3916 E=      -83.7381046457 steps=  225 RMS= 0.85611E-04 Markov E=    -85.94892492     t=      541.1
 GROUPROTATION> Rotating group AMIDE by    -104.8028709871305     
 GROUPROTATION> Rotating group CH2CH32 by     157.5445094683898     
Qu       3917 E=      -85.9482371543 steps=  259 RMS= 0.28268E-04 Markov E=    -83.73810465     t=      541.3
 GROUPROTATION> Rotating group NH2 by     3.093609551431449     
 GROUPROTATION> Rotating group AMIDE by     56.46270561600182     
Qu       3918 E=      -85.9482371413 steps=  237 RMS= 0.87793E-04 Markov E=    -85.94823715     t=      541.4
 GROUPROTATION> Rotating group CH2CH31 by    -139.3224341670625     
 GROUPROTATION> Rotating group CH2CH32 by     174.4511372796054     
 GROUPROTATION> Rotating group 2CH2CH3 by     115.8720680128589     
Qu       3919 E=      -82.4464968509 steps=  242 RMS= 0.66042E-04 Markov E=    -85.94823714     t=      541.5
 GROUPROTATION> Rotating group COO by     84.84424121804398     
 GROUPROTATION> Rotating group 2CH2CH3 by    -7.008482942158611     
Qu       3920 E=      -85.9482371171 steps=  227 RMS= 0.22386E-04 Markov E=    -85.94823714     t=      541.7
 GROUPROTATION> Rotating group COO by    -145.9437338591475     
 GROUPROTATION> Rotating group NH2 by     97.33957163050697     
Qu       3921 E=      -85.5501154452 steps=  212 RMS= 0.52167E-04 Markov E=    -85.94823712     t=      541.8
 GROUPROTATION> Rotating group AMIDE by     14.39059123593248     
 GROUPROTATION> Rotating group CH2CH31 by    -140.8742137530688     
 GROUPROTATION> Rotating group CH2CH32 by    -108.6854820981921     
 GROUPROTATION> Rotating group 2CH2CH3 by    -47.76379554812205     
 GROUPROTATION> Rotating group O2CH2CH3 by    -45.16708870697878     
Qu       3922 E=      -82.7188636977 steps=  285 RMS= 0.27193E-04 Markov E=    -85.55011545     t=      541.9
 GROUPROTATION> Rotating group CH2CH32 by     81.11874568829911     
Qu       3923 E=      -83.1636370044 steps=  207 RMS= 0.96613E-04 Markov E=    -85.55011545     t=      542.1
 GROUPROTATION> Rotating group CH2CH31 by     114.7079073462876     
 GROUPROTATION> Rotating group 2CH2CH3 by    -147.1590996981272     
Qu       3924 E=      -82.6823747299 steps=  260 RMS= 0.57254E-04 Markov E=    -85.55011545     t=      542.2
 GROUPROTATION> Rotating group COO by     20.59704560809346     
 GROUPROTATION> Rotating group NH2 by    -14.87956108625365     
 GROUPROTATION> Rotating group AMIDE by     173.3732513639795     
 GROUPROTATION> Rotating group CH2CH31 by    -177.5439397584993     
 GROUPROTATION> Rotating group 2CH2CH3 by    -143.4805027839540     
Qu       3925 E=      -79.1605348761 steps=  263 RMS= 0.50845E-04 Markov E=    -85.55011545     t=      542.4
 GROUPROTATION> Rotating group NH2 by     71.35893767364658     
 GROUPROTATION> Rotating group CH2CH32 by    -14.24340725108792     
Qu       3926 E=      -86.3787564292 steps=  234 RMS= 0.24753E-04 Markov E=    -85.55011545     t=      542.5
 GROUPROTATION> Rotating group COO by     110.1776018252059     
 GROUPROTATION> Rotating group CH2CH32 by     171.3211143288416     
Qu       3927 E=      -84.3574662947 steps=  244 RMS= 0.79675E-04 Markov E=    -86.37875643     t=      542.6
 GROUPROTATION> Rotating group COO by    -140.3644845575054     
 GROUPROTATION> Rotating group NH2 by    -40.91188567837359     
Qu       3928 E=      -86.3782600439 steps=  196 RMS= 0.84996E-04 Markov E=    -86.37875643     t=      542.7
 GROUPROTATION> Rotating group COO by    -60.04683059473437     
 GROUPROTATION> Rotating group AMIDE by    -35.84807879964616     
Qu       3929 E=      -86.4121625703 steps=  227 RMS= 0.37523E-04 Markov E=    -86.37826004     t=      542.9
 GROUPROTATION> Rotating group COO by     124.9189937609345     
 GROUPROTATION> Rotating group NH2 by    -97.26549872666513     
 GROUPROTATION> Rotating group AMIDE by     142.7017410601879     
 GROUPROTATION> Rotating group CH2CH32 by    -172.3431197243912     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.11813884217892     
Qu       3930 E=      -82.9534514384 steps=  257 RMS= 0.83020E-04 Markov E=    -86.41216257     t=      543.0
 GROUPROTATION> Rotating group NH2 by    -91.98468900063284     
 GROUPROTATION> Rotating group CH2CH32 by     69.27815342080628     
 GROUPROTATION> Rotating group O2CH2CH3 by    -87.89716138220636     
Qu       3931 E=      -82.2572739992 steps=  244 RMS= 0.63781E-04 Markov E=    -86.41216257     t=      543.1
 GROUPROTATION> Rotating group COO by     28.87270725128639     
 GROUPROTATION> Rotating group NH2 by     48.98292565310943     
 GROUPROTATION> Rotating group CH2CH32 by    -32.80091666006147     
 GROUPROTATION> Rotating group 2CH2CH3 by     35.78366265887110     
Qu       3932 E=      -86.4121626832 steps=  230 RMS= 0.33741E-04 Markov E=    -86.41216257     t=      543.3
 GROUPROTATION> Rotating group COO by    -138.0327708019099     
 GROUPROTATION> Rotating group NH2 by    -44.29418234281994     
 GROUPROTATION> Rotating group AMIDE by     139.6262455470735     
 GROUPROTATION> Rotating group CH2CH31 by     16.66498720384505     
Qu       3933 E=      -84.5235661934 steps=  257 RMS= 0.74286E-04 Markov E=    -86.41216268     t=      543.4
 GROUPROTATION> Rotating group COO by     148.2056755025149     
 GROUPROTATION> Rotating group NH2 by     5.238872183849725     
 GROUPROTATION> Rotating group AMIDE by     142.0589494630318     
 GROUPROTATION> Rotating group O2CH2CH3 by     9.238315438213238     
Qu       3934 E=      -86.4121625831 steps=  218 RMS= 0.39714E-04 Markov E=    -84.52356619     t=      543.5
 GROUPROTATION> Rotating group COO by    -57.60396081845400     
 GROUPROTATION> Rotating group NH2 by     171.7513215842214     
 GROUPROTATION> Rotating group CH2CH31 by    -102.1562982042013     
 GROUPROTATION> Rotating group 2CH2CH3 by    -173.2495682353058     
Qu       3935 E=      -81.2406435766 steps=  291 RMS= 0.50385E-04 Markov E=    -86.41216258     t=      543.7
 GROUPROTATION> Rotating group COO by    -168.3850099980516     
 GROUPROTATION> Rotating group O2CH2CH3 by    -155.8862668547381     
Qu       3936 E=      -84.6468576273 steps=  234 RMS= 0.84373E-04 Markov E=    -86.41216258     t=      543.8
 GROUPROTATION> Rotating group COO by    -144.6415407977576     
 GROUPROTATION> Rotating group NH2 by     164.0247126358986     
 GROUPROTATION> Rotating group AMIDE by     120.2476945342612     
Qu       3937 E=      -85.9866761036 steps=  244 RMS= 0.68306E-04 Markov E=    -86.41216258     t=      544.0
 GROUPROTATION> Rotating group COO by     87.43059762579388     
 GROUPROTATION> Rotating group CH2CH32 by    -146.8857260065240     
Qu       3938 E=      -85.4421854910 steps=  242 RMS= 0.74414E-04 Markov E=    -85.98667610     t=      544.1
 GROUPROTATION> Rotating group COO by     44.52504403695369     
 GROUPROTATION> Rotating group NH2 by    -125.6195531792963     
 GROUPROTATION> Rotating group CH2CH31 by     111.9853487714296     
Qu       3939 E=      -86.5650345240 steps=  219 RMS= 0.27986E-04 Markov E=    -85.98667610     t=      544.2
 GROUPROTATION> Rotating group COO by    -57.00860331397447     
 GROUPROTATION> Rotating group CH2CH32 by     156.3770207763966     
 GROUPROTATION> Rotating group 2CH2CH3 by    -17.05437614466337     
Qu       3940 E=      -85.7544187750 steps=  245 RMS= 0.49575E-04 Markov E=    -86.56503452     t=      544.4
 GROUPROTATION> Rotating group COO by     20.58459281613434     
 GROUPROTATION> Rotating group NH2 by    -2.567268594929348     
 GROUPROTATION> Rotating group CH2CH31 by     137.7884783156063     
 GROUPROTATION> Rotating group CH2CH32 by     110.7604853464104     
Qu       3941 E=      -86.3061820947 steps=  244 RMS= 0.84026E-04 Markov E=    -86.56503452     t=      544.5
 GROUPROTATION> Rotating group NH2 by    -151.0141703996710     
 GROUPROTATION> Rotating group CH2CH31 by     167.5325260251053     
 GROUPROTATION> Rotating group 2CH2CH3 by     69.44695545101111     
 GROUPROTATION> Rotating group O2CH2CH3 by    -39.69570898382474     
Qu       3942 E=      -85.9917621365 steps=  293 RMS= 0.59706E-04 Markov E=    -86.56503452     t=      544.7
 GROUPROTATION> Rotating group CH2CH31 by     53.91813660010730     
 GROUPROTATION> Rotating group CH2CH32 by     168.7750544166525     
Qu       3943 E=      -85.2634511130 steps=  244 RMS= 0.52922E-04 Markov E=    -85.99176214     t=      544.8
 GROUPROTATION> Rotating group COO by     121.3123368027689     
 GROUPROTATION> Rotating group AMIDE by    -67.32798299186678     
 GROUPROTATION> Rotating group 2CH2CH3 by    -170.0096027591427     
Qu       3944 E=      -84.4079919583 steps=  335 RMS= 0.89075E-04 Markov E=    -85.26345111     t=      545.0
 GROUPROTATION> Rotating group COO by    -56.93150897889845     
 GROUPROTATION> Rotating group NH2 by    -39.56197014469620     
 GROUPROTATION> Rotating group CH2CH32 by     108.3786878430419     
 GROUPROTATION> Rotating group O2CH2CH3 by    -140.4677334030046     
Qu       3945 E=      -81.3494407778 steps=  225 RMS= 0.72014E-04 Markov E=    -85.26345111     t=      545.1
 GROUPROTATION> Rotating group COO by     119.3161626005711     
 GROUPROTATION> Rotating group CH2CH31 by    -85.57457878144183     
 GROUPROTATION> Rotating group O2CH2CH3 by     162.7618098710998     
Qu       3946 E=      -81.6933422355 steps=  262 RMS= 0.88602E-04 Markov E=    -85.26345111     t=      545.3
 GROUPROTATION> Rotating group COO by    -167.2391042869117     
 GROUPROTATION> Rotating group NH2 by     107.9554397111331     
 GROUPROTATION> Rotating group AMIDE by    -45.48611903179472     
Qu       3947 E=      -86.3089419444 steps=  226 RMS= 0.24893E-04 Markov E=    -85.26345111     t=      545.4
 GROUPROTATION> Rotating group COO by     31.37660587398070     
 GROUPROTATION> Rotating group NH2 by    -172.7292891038182     
 GROUPROTATION> Rotating group AMIDE by     139.0977374152865     
 GROUPROTATION> Rotating group 2CH2CH3 by     154.3547571805999     
Qu       3948 E=      -82.2856871491 steps=  280 RMS= 0.56702E-04 Markov E=    -86.30894194     t=      545.5
 GROUPROTATION> Rotating group COO by     132.4170953736461     
 GROUPROTATION> Rotating group CH2CH31 by     76.26481575729673     
Qu       3949 E=      -84.0173779142 steps=  239 RMS= 0.86332E-04 Markov E=    -86.30894194     t=      545.7
 GROUPROTATION> Rotating group COO by    -36.67413714236418     
 GROUPROTATION> Rotating group AMIDE by    -40.18833537617152     
 GROUPROTATION> Rotating group O2CH2CH3 by    -15.03777383827619     
Qu       3950 E=      -86.3089419445 steps=  233 RMS= 0.13385E-04 Markov E=    -86.30894194     t=      545.8
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 NH2 by    -16.61229237952159     
 GROUPROTATION> Rotating group CH2CH32 by     154.8667378400323     
 GROUPROTATION> Rotating group 2CH2CH3 by     141.8064001920079     
Qu       3951 E=      -82.9666597404 steps=  338 RMS= 0.53113E-04 Markov E=    -86.30894194     t=      546.0
 GROUPROTATION> Rotating group COO by     22.84665202370801     
 GROUPROTATION> Rotating group CH2CH32 by     51.69461418687069     
 GROUPROTATION> Rotating group O2CH2CH3 by     51.20685068748362     
Qu       3952 E=      -86.3089417247 steps=  248 RMS= 0.91322E-04 Markov E=    -86.30894194     t=      546.1
 GROUPROTATION> Rotating group COO by     105.4380295314284     
 GROUPROTATION> Rotating group AMIDE by     76.16089048518988     
 GROUPROTATION> Rotating group CH2CH32 by    -166.0846823547573     
 GROUPROTATION> Rotating group 2CH2CH3 by     39.90604615783008     
Qu       3953 E=      -87.0448091921 steps=  278 RMS= 0.83712E-04 Markov E=    -86.30894172     t=      546.3
 GROUPROTATION> Rotating group NH2 by     10.21618034151026     
Qu       3954 E=      -87.0448083656 steps=  189 RMS= 0.99338E-04 Markov E=    -87.04480919     t=      546.4
 GROUPROTATION> Rotating group COO by     17.04235784580652     
 GROUPROTATION> Rotating group CH2CH31 by     32.06529648160722     
Qu       3955 E=      -87.0448091890 steps=  217 RMS= 0.75280E-04 Markov E=    -87.04480837     t=      546.5
 GROUPROTATION> Rotating group COO by     48.80479158272543     
Qu       3956 E=      -87.0448091910 steps=  217 RMS= 0.90624E-04 Markov E=    -87.04480919     t=      546.6
 GROUPROTATION> Rotating group COO by    -115.3894591585703     
 GROUPROTATION> Rotating group AMIDE by     127.6908471643464     
Qu       3957 E=      -85.0876891431 steps=  266 RMS= 0.98940E-04 Markov E=    -87.04480919     t=      546.8
 GROUPROTATION> Rotating group COO by    -6.386718713169968     
 GROUPROTATION> Rotating group NH2 by     50.34337827408029     
 GROUPROTATION> Rotating group CH2CH32 by    -93.57030183618377     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.94075190921185     
Qu       3958 E=      -83.8062474154 steps=  242 RMS= 0.84939E-04 Markov E=    -87.04480919     t=      546.9
 GROUPROTATION> Rotating group AMIDE by     11.90339609360204     
 GROUPROTATION> Rotating group CH2CH31 by    -115.8372727623088     
Qu       3959 E=      -85.9291570586 steps=  227 RMS= 0.89345E-04 Markov E=    -83.80624742     t=      547.1
 GROUPROTATION> Rotating group AMIDE by    -55.98207834670736     
 GROUPROTATION> Rotating group CH2CH31 by    -89.86384104200275     
 GROUPROTATION> Rotating group 2CH2CH3 by     60.99613289372046     
Qu       3960 E=      -85.7955186913 steps=  271 RMS= 0.87165E-04 Markov E=    -85.92915706     t=      547.2
 GROUPROTATION> Rotating group COO by    -98.83153182807052     
 GROUPROTATION> Rotating group O2CH2CH3 by    -128.2729132144991     
Qu       3961 E=      -85.8920459767 steps=  334 RMS= 0.67798E-04 Markov E=    -85.79551869     t=      547.4
 GROUPROTATION> Rotating group COO by     17.83806021780022     
 GROUPROTATION> Rotating group NH2 by    -113.4721022277808     
 GROUPROTATION> Rotating group AMIDE by    -38.86154981108481     
 GROUPROTATION> Rotating group O2CH2CH3 by    -85.32106982315649     
Qu       3962 E=      -85.0310241897 steps=  297 RMS= 0.72964E-04 Markov E=    -85.89204598     t=      547.6
 GROUPROTATION> Rotating group COO by    -90.07128142087075     
 GROUPROTATION> Rotating group NH2 by    -110.6117507124095     
 GROUPROTATION> Rotating group AMIDE by    -21.61518052735878     
 GROUPROTATION> Rotating group CH2CH31 by     5.200670872068232     
 GROUPROTATION> Rotating group 2CH2CH3 by    -163.8559867563876     
 GROUPROTATION> Rotating group O2CH2CH3 by    -93.41184154482251     
Qu       3963 E=      -76.7335537270 steps=  347 RMS= 0.75530E-04 Markov E=    -85.89204598     t=      547.8
 GROUPROTATION> Rotating group CH2CH31 by     90.04459813909953     
Qu       3964 E=      -85.9099965207 steps=  240 RMS= 0.65669E-04 Markov E=    -85.89204598     t=      547.9
 GROUPROTATION> Rotating group AMIDE by    -153.7962238957967     
 GROUPROTATION> Rotating group CH2CH32 by     46.37348720585330     
 GROUPROTATION> Rotating group O2CH2CH3 by    -160.6866935856263     
Qu       3965 E=      -82.3640974976 steps=  243 RMS= 0.43422E-04 Markov E=    -85.90999652     t=      548.1
 GROUPROTATION> Rotating group NH2 by    -123.1947496513003     
 GROUPROTATION> Rotating group AMIDE by    -126.2812118823712     
Qu       3966 E=      -84.1143551143 steps=  244 RMS= 0.93193E-04 Markov E=    -82.36409750     t=      548.2
 GROUPROTATION> Rotating group COO by    -163.7980820662426     
 GROUPROTATION> Rotating group CH2CH31 by    -22.01432613580190     
 GROUPROTATION> Rotating group CH2CH32 by    -162.5276802216376     
Qu       3967 E=      -83.4044970163 steps=  213 RMS= 0.75207E-04 Markov E=    -84.11435511     t=      548.3
 GROUPROTATION> Rotating group CH2CH32 by     51.52564244826081     
 GROUPROTATION> Rotating group 2CH2CH3 by    -1.821860830718367     
Qu       3968 E=      -83.4044972641 steps=  218 RMS= 0.40107E-04 Markov E=    -83.40449702     t=      548.4
 GROUPROTATION> Rotating group COO by     57.11915426634220     
 GROUPROTATION> Rotating group NH2 by    -97.39239819763949     
 GROUPROTATION> Rotating group CH2CH31 by    -25.28364690549678     
Qu       3969 E=      -83.5135681703 steps=  219 RMS= 0.38631E-04 Markov E=    -83.40449726     t=      548.5
 GROUPROTATION> Rotating group COO by    -89.22882253294493     
 GROUPROTATION> Rotating group NH2 by    -90.94347250972689     
 GROUPROTATION> Rotating group CH2CH32 by     17.14139056519896     
Qu       3970 E=      -84.5409722670 steps=  229 RMS= 0.51213E-04 Markov E=    -83.51356817     t=      548.7
 GROUPROTATION> Rotating group COO by    -60.72975246186947     
 GROUPROTATION> Rotating group NH2 by     69.82329769519900     
 GROUPROTATION> Rotating group O2CH2CH3 by     61.70496663148898     
Qu       3971 E=      -82.4658788172 steps=  260 RMS= 0.47528E-04 Markov E=    -84.54097227     t=      548.8
 GROUPROTATION> Rotating group COO by    -89.72641337138300     
 GROUPROTATION> Rotating group CH2CH31 by     48.85013717474484     
Qu       3972 E=      -82.4660595809 steps=  240 RMS= 0.30207E-04 Markov E=    -82.46587882     t=      549.0
 GROUPROTATION> Rotating group COO by    -157.5151154196385     
 GROUPROTATION> Rotating group NH2 by     2.932405285738113     
Qu       3973 E=      -82.4658783987 steps=  201 RMS= 0.98725E-04 Markov E=    -82.46605958     t=      549.1
 GROUPROTATION> Rotating group COO by    -147.5377218415734     
 GROUPROTATION> Rotating group NH2 by    -47.43296187301798     
 GROUPROTATION> Rotating group AMIDE by     117.7299571189241     
 GROUPROTATION> Rotating group 2CH2CH3 by    -142.9691812991568     
 GROUPROTATION> Rotating group O2CH2CH3 by    -107.4897699148328     
Qu       3974 E=      -81.9832188608 steps=  318 RMS= 0.61195E-04 Markov E=    -82.46587840     t=      549.3
 GROUPROTATION> Rotating group AMIDE by    -100.8726606560290     
 GROUPROTATION> Rotating group O2CH2CH3 by    -70.14523791214772     
Qu       3975 E=      -84.3748574600 steps=  319 RMS= 0.34091E-04 Markov E=    -81.98321886     t=      549.4
 GROUPROTATION> Rotating group AMIDE by     131.0508032626895     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.7025546807808     
Qu       3976 E=      -79.6049317214 steps=  239 RMS= 0.53011E-04 Markov E=    -84.37485746     t=      549.6
 GROUPROTATION> Rotating group COO by     92.30417398074523     
 GROUPROTATION> Rotating group NH2 by     78.41814528743991     
 GROUPROTATION> Rotating group CH2CH31 by     116.0649378609022     
 GROUPROTATION> Rotating group CH2CH32 by    -153.1110847521332     
Qu       3977 E=      -86.1166391046 steps=  262 RMS= 0.33822E-04 Markov E=    -84.37485746     t=      549.7
 GROUPROTATION> Rotating group COO by     144.3575385544079     
 GROUPROTATION> Rotating group NH2 by    -81.85173915172622     
 GROUPROTATION> Rotating group AMIDE by     110.2965113320663     
 GROUPROTATION> Rotating group CH2CH31 by     8.731396445998554     
 GROUPROTATION> Rotating group CH2CH32 by    -55.03492092519373     
Qu       3978 E=      -84.3019496652 steps=  268 RMS= 0.95910E-04 Markov E=    -86.11663910     t=      549.9
 GROUPROTATION> Rotating group COO by     34.68219874566556     
 GROUPROTATION> Rotating group NH2 by    -20.94516284459016     
 GROUPROTATION> Rotating group CH2CH31 by     141.1188470043660     
Qu       3979 E=      -86.4330209391 steps=  219 RMS= 0.58146E-04 Markov E=    -86.11663910     t=      550.0
 GROUPROTATION> Rotating group NH2 by     48.92516256761471     
 GROUPROTATION> Rotating group AMIDE by     145.8200705808458     
 GROUPROTATION> Rotating group CH2CH31 by    -147.9756814028655     
 GROUPROTATION> Rotating group 2CH2CH3 by    -176.9835916986774     
 GROUPROTATION> Rotating group O2CH2CH3 by    -86.88888105681039     
Qu       3980 E=      -76.4791040491 steps=  239 RMS= 0.77199E-04 Markov E=    -86.43302094     t=      550.1
 GROUPROTATION> Rotating group NH2 by    -29.04020622110116     
 GROUPROTATION> Rotating group CH2CH32 by    -108.4122084171825     
 GROUPROTATION> Rotating group O2CH2CH3 by    -109.8532678750284     
Qu       3981 E=      -81.7769695381 steps=  231 RMS= 0.67661E-04 Markov E=    -86.43302094     t=      550.3
 GROUPROTATION> Rotating group COO by    -77.70417209423856     
 GROUPROTATION> Rotating group NH2 by     89.01577505525009     
 GROUPROTATION> Rotating group AMIDE by     44.72063368530311     
Qu       3982 E=      -85.9612490273 steps=  233 RMS= 0.96792E-04 Markov E=    -86.43302094     t=      550.4
 GROUPROTATION> Rotating group COO by    -153.6582832632546     
 GROUPROTATION> Rotating group NH2 by    -125.6479489095773     
 GROUPROTATION> Rotating group CH2CH31 by     165.4453798847284     
 GROUPROTATION> Rotating group 2CH2CH3 by    -89.01578154376692     
Qu       3983 E=      -85.9859892933 steps=  307 RMS= 0.61090E-04 Markov E=    -85.96124903     t=      550.6
 GROUPROTATION> Rotating group COO by    -60.93220716760416     
 GROUPROTATION> Rotating group AMIDE by    -176.0869267744391     
 GROUPROTATION> Rotating group CH2CH31 by     130.0700370028326     
Qu       3984 E=      -84.0994478588 steps=  203 RMS= 0.86190E-04 Markov E=    -85.98598929     t=      550.7
Qu       3985 E=      -84.0994478588 steps=    0 RMS= 0.86190E-04 Markov E=    -84.09944786     t=      550.7
 GROUPROTATION> Rotating group COO by     128.1123247539094     
 GROUPROTATION> Rotating group NH2 by    -148.2289427494185     
 GROUPROTATION> Rotating group CH2CH31 by     4.912371072556367     
 GROUPROTATION> Rotating group CH2CH32 by    -116.8511319646684     
 GROUPROTATION> Rotating group O2CH2CH3 by     70.01176472343884     
Qu       3986 E=      -84.6871152918 steps=  270 RMS= 0.77988E-04 Markov E=    -84.09944786     t=      550.8
 GROUPROTATION> Rotating group COO by    -113.2672428664533     
 GROUPROTATION> Rotating group NH2 by    -25.39699439428468     
 GROUPROTATION> Rotating group CH2CH31 by     47.18116118375320     
 GROUPROTATION> Rotating group CH2CH32 by     156.2234112671584     
Qu       3987 E=      -84.3222869529 steps=  226 RMS= 0.52574E-04 Markov E=    -84.68711529     t=      550.9
 GROUPROTATION> Rotating group COO by     70.85291951606727     
 GROUPROTATION> Rotating group NH2 by     174.7179699778558     
 GROUPROTATION> Rotating group AMIDE by    -131.1533142492292     
Qu       3988 E=      -86.0458998665 steps=  252 RMS= 0.42516E-04 Markov E=    -84.68711529     t=      551.1
 GROUPROTATION> Rotating group COO by    -101.1275534119653     
 GROUPROTATION> Rotating group NH2 by    -133.3462806749243     
 GROUPROTATION> Rotating group AMIDE by    -115.7553232982714     
 GROUPROTATION> Rotating group O2CH2CH3 by    -10.32671298110014     
Qu       3989 E=      -84.6885349255 steps=  242 RMS= 0.81787E-04 Markov E=    -86.04589987     t=      551.2
 GROUPROTATION> Rotating group NH2 by     143.1634841257359     
 GROUPROTATION> Rotating group AMIDE by    -116.9372129168145     
 GROUPROTATION> Rotating group CH2CH31 by    -38.04057205628479     
 GROUPROTATION> Rotating group CH2CH32 by     114.5458189099561     
Qu       3990 E=      -83.3278029431 steps=  229 RMS= 0.96127E-04 Markov E=    -86.04589987     t=      551.4
 GROUPROTATION> Rotating group COO by     151.0884020041777     
 GROUPROTATION> Rotating group NH2 by    -24.78141935164460     
 GROUPROTATION> Rotating group AMIDE by    -115.1417704454668     
Qu       3991 E=      -84.4623845287 steps=  229 RMS= 0.82640E-04 Markov E=    -86.04589987     t=      551.5
 GROUPROTATION> Rotating group AMIDE by    -166.4290562692087     
 GROUPROTATION> Rotating group CH2CH31 by     14.86941773394021     
Qu       3992 E=      -84.4611746938 steps=  213 RMS= 0.31421E-04 Markov E=    -86.04589987     t=      551.6
 GROUPROTATION> Rotating group COO by     45.51526534179072     
 GROUPROTATION> Rotating group NH2 by    -152.0797488249162     
 GROUPROTATION> Rotating group CH2CH31 by     170.1420712805626     
 GROUPROTATION> Rotating group CH2CH32 by     147.5503521851287     
 GROUPROTATION> Rotating group 2CH2CH3 by    -25.41177121288904     
Qu       3993 E=      -85.2655367987 steps=  221 RMS= 0.21678E-04 Markov E=    -86.04589987     t=      551.7
 GROUPROTATION> Rotating group COO by    -92.60717969582052     
 GROUPROTATION> Rotating group NH2 by    -113.1417792516705     
 GROUPROTATION> Rotating group AMIDE by    -102.6194533708968     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.0794426367737     
Qu       3994 E=      -83.7594868992 steps=  267 RMS= 0.99432E-04 Markov E=    -86.04589987     t=      551.9
 GROUPROTATION> Rotating group NH2 by     83.32637163075265     
 GROUPROTATION> Rotating group AMIDE by    -99.36992767990256     
 GROUPROTATION> Rotating group CH2CH31 by     129.1402294999688     
Qu       3995 E=      -81.6529470974 steps=  343 RMS= 0.91062E-04 Markov E=    -83.75948690     t=      552.1
 GROUPROTATION> Rotating group NH2 by     108.2514842487447     
 GROUPROTATION> Rotating group AMIDE by     92.16929502906420     
 GROUPROTATION> Rotating group CH2CH31 by    -66.03309076718280     
Qu       3996 E=      -85.4446942030 steps=  278 RMS= 0.38281E-04 Markov E=    -83.75948690     t=      552.2
 GROUPROTATION> Rotating group COO by     10.93974313872284     
 GROUPROTATION> Rotating group AMIDE by   -0.6896152306112135     
Qu       3997 E=      -85.4446939261 steps=  194 RMS= 0.89771E-04 Markov E=    -85.44469420     t=      552.3
 GROUPROTATION> Rotating group COO by    0.2203894021593999     
 GROUPROTATION> Rotating group NH2 by     143.1283727921840     
 GROUPROTATION> Rotating group AMIDE by    -12.07696738998505     
 GROUPROTATION> Rotating group CH2CH32 by    -85.58387325343077     
Qu       3998 E=      -83.5885325569 steps=  224 RMS= 0.92996E-04 Markov E=    -85.44469393     t=      552.5
 GROUPROTATION> Rotating group COO by     111.8734164114534     
 GROUPROTATION> Rotating group NH2 by     13.40141463870787     
 GROUPROTATION> Rotating group AMIDE by    -52.43107013377815     
 GROUPROTATION> Rotating group CH2CH31 by     93.72024697097245     
Qu       3999 E=      -85.4815732183 steps=  256 RMS= 0.65996E-04 Markov E=    -85.44469393     t=      552.6
 GROUPROTATION> Rotating group COO by     6.866900974831678     
 GROUPROTATION> Rotating group NH2 by     145.4778719154709     
 GROUPROTATION> Rotating group O2CH2CH3 by    -125.5448870463302     
Qu       4000 E=      -84.1192646948 steps=  228 RMS= 0.45790E-04 Markov E=    -85.48157322     t=      552.7
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 NH2 by    -90.07442646482561     
 GROUPROTATION> Rotating group CH2CH32 by    -29.95658877191633     
Qu       4001 E=      -84.2690537555 steps=  223 RMS= 0.26999E-04 Markov E=    -84.11926469     t=      552.9
 GROUPROTATION> Rotating group NH2 by    -154.9837194076999     
 GROUPROTATION> Rotating group AMIDE by    -98.45501346970855     
 GROUPROTATION> Rotating group CH2CH32 by    -59.68238428474110     
Qu       4002 E=      -82.3687156138 steps=  229 RMS= 0.93675E-04 Markov E=    -84.26905376     t=      553.0
 GROUPROTATION> Rotating group NH2 by     5.992496126401328     
 GROUPROTATION> Rotating group CH2CH31 by     170.2436980367295     
 GROUPROTATION> Rotating group O2CH2CH3 by     71.19572500314870     
Qu       4003 E=      -81.8808999271 steps=  301 RMS= 0.55764E-04 Markov E=    -82.36871561     t=      553.2
 GROUPROTATION> Rotating group CH2CH31 by     104.0039193824182     
 GROUPROTATION> Rotating group CH2CH32 by     172.2463969472606     
Qu       4004 E=      -82.1394890008 steps=  224 RMS= 0.24332E-04 Markov E=    -81.88089993     t=      553.3
 GROUPROTATION> Rotating group NH2 by    -9.954313768111795     
 GROUPROTATION> Rotating group 2CH2CH3 by    -168.6276630797116     
 GROUPROTATION> Rotating group O2CH2CH3 by     84.26636469353490     
Qu       4005 E=      -77.7452343702 steps=  262 RMS= 0.38276E-04 Markov E=    -82.13948900     t=      553.5
 GROUPROTATION> Rotating group COO by    -89.85682692334126     
 GROUPROTATION> Rotating group NH2 by    -98.19305603737686     
 GROUPROTATION> Rotating group AMIDE by     159.0975210765629     
 GROUPROTATION> Rotating group CH2CH32 by    -131.1804325835702     
Qu       4006 E=      -85.4230190381 steps=  238 RMS= 0.59065E-04 Markov E=    -82.13948900     t=      553.6
 GROUPROTATION> Rotating group O2CH2CH3 by    -139.5720667885095     
Qu       4007 E=      -83.6540933732 steps=  267 RMS= 0.40440E-04 Markov E=    -85.42301904     t=      553.8
 GROUPROTATION> Rotating group COO by    -162.6520965548197     
 GROUPROTATION> Rotating group NH2 by    -105.2013870014065     
 GROUPROTATION> Rotating group AMIDE by     106.2825835779618     
 GROUPROTATION> Rotating group CH2CH31 by    -61.00173838110429     
 GROUPROTATION> Rotating group O2CH2CH3 by     38.98109554506775     
Qu       4008 E=      -84.3070639267 steps=  282 RMS= 0.34156E-04 Markov E=    -85.42301904     t=      553.9
 GROUPROTATION> Rotating group NH2 by    -9.151324425483216     
 GROUPROTATION> Rotating group AMIDE by    -5.189365865090765     
Qu       4009 E=      -85.4230190606 steps=  205 RMS= 0.63408E-04 Markov E=    -85.42301904     t=      554.0
 GROUPROTATION> Rotating group NH2 by    0.8172874819678277     
Qu       4010 E=      -85.4230189834 steps=  127 RMS= 0.83952E-04 Markov E=    -85.42301906     t=      554.1
 GROUPROTATION> Rotating group COO by    -130.6646825779464     
 GROUPROTATION> Rotating group CH2CH31 by     147.3221763168220     
 GROUPROTATION> Rotating group CH2CH32 by     27.83820475288964     
 GROUPROTATION> Rotating group 2CH2CH3 by    -111.9504968352098     
Qu       4011 E=      -82.7131406591 steps=  284 RMS= 0.65547E-04 Markov E=    -85.42301898     t=      554.3
 GROUPROTATION> Rotating group COO by    -170.5536881585495     
 GROUPROTATION> Rotating group NH2 by    -57.49016790663929     
 GROUPROTATION> Rotating group CH2CH31 by     40.83794679115870     
 GROUPROTATION> Rotating group CH2CH32 by     149.1094631194366     
Qu       4012 E=      -83.5870263491 steps=  258 RMS= 0.89253E-04 Markov E=    -85.42301898     t=      554.4
 GROUPROTATION> Rotating group CH2CH31 by    -151.2537160971219     
Qu       4013 E=      -85.9910843472 steps=  223 RMS= 0.78385E-04 Markov E=    -85.42301898     t=      554.5
 GROUPROTATION> Rotating group COO by    -52.42503066655965     
 GROUPROTATION> Rotating group NH2 by    -55.92907119153192     
 GROUPROTATION> Rotating group CH2CH31 by    -110.2404260876147     
Qu       4014 E=      -85.5104733242 steps=  224 RMS= 0.61525E-04 Markov E=    -85.99108435     t=      554.6
 GROUPROTATION> Rotating group NH2 by    -174.6895319110039     
 GROUPROTATION> Rotating group CH2CH31 by     121.9482922382406     
 GROUPROTATION> Rotating group CH2CH32 by     4.346138102201889     
 GROUPROTATION> Rotating group O2CH2CH3 by     38.40155554042519     
Qu       4015 E=      -85.9859891909 steps=  229 RMS= 0.64543E-04 Markov E=    -85.99108435     t=      554.8
 GROUPROTATION> Rotating group COO by     16.78545552430249     
 GROUPROTATION> Rotating group NH2 by     22.91138476912006     
 GROUPROTATION> Rotating group CH2CH31 by     176.6108727571234     
Qu       4016 E=      -86.4325903309 steps=  233 RMS= 0.58064E-04 Markov E=    -85.98598919     t=      554.9
 GROUPROTATION> Rotating group NH2 by     146.0420895141627     
 GROUPROTATION> Rotating group AMIDE by     179.0649519758586     
 GROUPROTATION> Rotating group CH2CH31 by    -124.5316119473788     
 GROUPROTATION> Rotating group CH2CH32 by     173.9860884030866     
 GROUPROTATION> Rotating group 2CH2CH3 by     39.22654039663310     
 GROUPROTATION> Rotating group O2CH2CH3 by    -149.0063085188689     
Qu       4017 E=      -81.3924836173 steps=  244 RMS= 0.55706E-04 Markov E=    -86.43259033     t=      555.0
 GROUPROTATION> Rotating group COO by    -52.76780897092981     
 GROUPROTATION> Rotating group NH2 by    -31.83303528865849     
 GROUPROTATION> Rotating group CH2CH32 by     38.28669307344917     
Qu       4018 E=      -86.4325903321 steps=  229 RMS= 0.50302E-04 Markov E=    -86.43259033     t=      555.2
 GROUPROTATION> Rotating group NH2 by    -10.77022782444586     
 GROUPROTATION> Rotating group CH2CH31 by     94.25858967515994     
 GROUPROTATION> Rotating group CH2CH32 by     57.42162006233291     
 GROUPROTATION> Rotating group 2CH2CH3 by     82.08845254407346     
Qu       4019 E=      -85.1042013221 steps=  288 RMS= 0.82097E-04 Markov E=    -86.43259033     t=      555.3
 GROUPROTATION> Rotating group CH2CH32 by     67.86636644035062     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.2635694412901     
Qu       4020 E=      -81.6736590425 steps=  227 RMS= 0.28906E-04 Markov E=    -86.43259033     t=      555.5
 GROUPROTATION> Rotating group COO by     44.08134017484083     
 GROUPROTATION> Rotating group NH2 by     11.24798994907453     
Qu       4021 E=      -86.4325902822 steps=  190 RMS= 0.94580E-04 Markov E=    -86.43259033     t=      555.6
 GROUPROTATION> Rotating group COO by    -178.2195349632747     
 GROUPROTATION> Rotating group NH2 by    -58.06170994475853     
 GROUPROTATION> Rotating group AMIDE by     43.36895451323727     
 GROUPROTATION> Rotating group O2CH2CH3 by    -105.3507919027224     
Qu       4022 E=      -85.0691022004 steps=  330 RMS= 0.70042E-04 Markov E=    -86.43259028     t=      555.8
 GROUPROTATION> Rotating group COO by    -61.52211192602262     
 GROUPROTATION> Rotating group NH2 by    -77.54094082751884     
 GROUPROTATION> Rotating group CH2CH31 by     126.3451901426635     
 GROUPROTATION> Rotating group 2CH2CH3 by     88.31617879739169     
Qu       4023 E=      -85.7260672851 steps=  292 RMS= 0.93084E-04 Markov E=    -86.43259028     t=      555.9
Qu       4024 E=      -86.4325902822 steps=    0 RMS= 0.94580E-04 Markov E=    -86.43259028     t=      555.9
 GROUPROTATION> Rotating group COO by     5.094625049008670     
 GROUPROTATION> Rotating group NH2 by    -83.49358626673913     
 GROUPROTATION> Rotating group CH2CH31 by    -99.05141858357594     
 GROUPROTATION> Rotating group CH2CH32 by     84.14389410480540     
Qu       4025 E=      -85.7546392218 steps=  218 RMS= 0.80829E-04 Markov E=    -86.43259028     t=      556.0
 GROUPROTATION> Rotating group COO by    -139.4191181384043     
 GROUPROTATION> Rotating group CH2CH32 by    -102.6208073599636     
Qu       4026 E=      -83.2182202274 steps=  211 RMS= 0.60685E-04 Markov E=    -86.43259028     t=      556.2
 GROUPROTATION> Rotating group COO by    -33.99109514831185     
 GROUPROTATION> Rotating group CH2CH31 by     116.9128538352097     
 GROUPROTATION> Rotating group CH2CH32 by    -146.4903055201702     
Qu       4027 E=      -85.4446938298 steps=  214 RMS= 0.69686E-04 Markov E=    -86.43259028     t=      556.3
 GROUPROTATION> Rotating group COO by     59.98129827699732     
 GROUPROTATION> Rotating group NH2 by     3.385057709385704     
 GROUPROTATION> Rotating group AMIDE by    -115.3836166485090     
 GROUPROTATION> Rotating group 2CH2CH3 by     127.5616623951295     
 GROUPROTATION> Rotating group O2CH2CH3 by     56.04326865029266     
Qu       4028 E=      -82.9521824380 steps=  328 RMS= 0.77959E-04 Markov E=    -86.43259028     t=      556.5
 GROUPROTATION> Rotating group NH2 by    -171.3933256718810     
 GROUPROTATION> Rotating group CH2CH31 by    -81.80305012258066     
 GROUPROTATION> Rotating group 2CH2CH3 by    -110.4133767135063     
Qu       4029 E=      -83.6787531130 steps=  268 RMS= 0.96970E-04 Markov E=    -86.43259028     t=      556.6
 GROUPROTATION> Rotating group NH2 by    -161.3882713385999     
 GROUPROTATION> Rotating group CH2CH32 by    -34.31903642277421     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.19561291316434     
Qu       4030 E=      -87.0449143571 steps=  263 RMS= 0.87928E-04 Markov E=    -86.43259028     t=      556.8
 GROUPROTATION> Rotating group NH2 by     118.6734990914916     
 GROUPROTATION> Rotating group AMIDE by     19.76913231445165     
 GROUPROTATION> Rotating group CH2CH32 by     45.11699354489360     
 GROUPROTATION> Rotating group O2CH2CH3 by     163.8063217506430     
Qu       4031 E=      -84.4132680090 steps=  218 RMS= 0.93222E-04 Markov E=    -87.04491436     t=      556.9
 GROUPROTATION> Rotating group COO by     59.48658767873678     
 GROUPROTATION> Rotating group NH2 by     18.40445077702661     
 GROUPROTATION> Rotating group AMIDE by     137.0950002953794     
 GROUPROTATION> Rotating group 2CH2CH3 by    -152.9358537462267     
Qu       4032 E=      -80.1325832418 steps=  248 RMS= 0.76221E-04 Markov E=    -87.04491436     t=      557.0
 GROUPROTATION> Rotating group COO by     177.0880883631662     
 GROUPROTATION> Rotating group NH2 by     12.06369606506300     
 GROUPROTATION> Rotating group AMIDE by     167.6941425194349     
Qu       4033 E=      -85.1264677865 steps=  220 RMS= 0.71502E-04 Markov E=    -87.04491436     t=      557.2
 GROUPROTATION> Rotating group COO by    -151.8971473364838     
Qu       4034 E=      -87.0448090356 steps=  216 RMS= 0.87566E-04 Markov E=    -87.04491436     t=      557.3
 GROUPROTATION> Rotating group COO by     70.14727669411049     
 GROUPROTATION> Rotating group NH2 by    -13.96341894497658     
 GROUPROTATION> Rotating group 2CH2CH3 by    -168.1187727798253     
Qu       4035 E=      -85.2655368018 steps=  335 RMS= 0.57672E-04 Markov E=    -87.04480904     t=      557.5
 GROUPROTATION> Rotating group COO by    -163.6641067952147     
 GROUPROTATION> Rotating group NH2 by     133.9826942337857     
 GROUPROTATION> Rotating group AMIDE by     138.4371536260803     
 GROUPROTATION> Rotating group CH2CH31 by     82.47229213451527     
 GROUPROTATION> Rotating group CH2CH32 by     19.11238746992329     
 GROUPROTATION> Rotating group 2CH2CH3 by    -13.45181892426723     
 GROUPROTATION> Rotating group O2CH2CH3 by    -63.60822963262532     
Qu       4036 E=      -84.3411434817 steps=  269 RMS= 0.90950E-04 Markov E=    -85.26553680     t=      557.6
 GROUPROTATION> Rotating group NH2 by    -47.60311210591961     
 GROUPROTATION> Rotating group AMIDE by    -21.26430898832458     
Qu       4037 E=      -84.3411433249 steps=  210 RMS= 0.94244E-04 Markov E=    -84.34114348     t=      557.7
 GROUPROTATION> Rotating group COO by    -7.826648481986141     
 GROUPROTATION> Rotating group NH2 by     159.0617089777465     
 GROUPROTATION> Rotating group AMIDE by    -73.33492222763698     
 GROUPROTATION> Rotating group 2CH2CH3 by    -61.71299104235375     
 GROUPROTATION> Rotating group O2CH2CH3 by     163.3977297441476     
Qu       4038 E=      -82.5149896224 steps=  291 RMS= 0.89213E-04 Markov E=    -84.34114332     t=      557.9
 GROUPROTATION> Rotating group COO by    -34.89514979916610     
 GROUPROTATION> Rotating group AMIDE by    -133.2251839198308     
Qu       4039 E=      -85.9859892937 steps=  234 RMS= 0.34120E-04 Markov E=    -84.34114332     t=      558.0
 GROUPROTATION> Rotating group COO by    -146.1595823652534     
 GROUPROTATION> Rotating group AMIDE by    -123.4225334578249     
 GROUPROTATION> Rotating group CH2CH32 by     89.64431302308333     
 GROUPROTATION> Rotating group 2CH2CH3 by     47.60657111302887     
Qu       4040 E=      -81.9277031180 steps=  298 RMS= 0.91257E-04 Markov E=    -85.98598929     t=      558.2
 GROUPROTATION> Rotating group CH2CH32 by    -69.99633043106232     
Qu       4041 E=      -85.4446942025 steps=  248 RMS= 0.63327E-04 Markov E=    -85.98598929     t=      558.3
 GROUPROTATION> Rotating group COO by    -171.0104498182712     
 GROUPROTATION> Rotating group NH2 by     56.15835821992093     
 GROUPROTATION> Rotating group AMIDE by    -14.33608891571902     
 GROUPROTATION> Rotating group CH2CH31 by    -129.8698604660629     
Qu       4042 E=      -83.3141639863 steps=  244 RMS= 0.79427E-04 Markov E=    -85.44469420     t=      558.5
 GROUPROTATION> Rotating group NH2 by     154.1922816530560     
 GROUPROTATION> Rotating group 2CH2CH3 by    -64.02137048021466     
 GROUPROTATION> Rotating group O2CH2CH3 by     61.76508500237050     
Qu       4043 E=      -82.9217537343 steps=  270 RMS= 0.79398E-04 Markov E=    -83.31416399     t=      558.6
 GROUPROTATION> Rotating group CH2CH31 by    -136.6521699805684     
Qu       4044 E=      -83.6708479399 steps=  218 RMS= 0.72737E-04 Markov E=    -82.92175373     t=      558.8
 GROUPROTATION> Rotating group COO by     102.8084935951961     
 GROUPROTATION> Rotating group CH2CH31 by    -24.66100885876869     
Qu       4045 E=      -83.6714330379 steps=  243 RMS= 0.25739E-04 Markov E=    -83.67084794     t=      558.9
 GROUPROTATION> Rotating group COO by     117.3120711585557     
 GROUPROTATION> Rotating group CH2CH31 by     32.51794547965257     
 GROUPROTATION> Rotating group O2CH2CH3 by    -71.22501425651178     
Qu       4046 E=      -83.6708481697 steps=  267 RMS= 0.65031E-04 Markov E=    -83.67143304     t=      559.0
 GROUPROTATION> Rotating group COO by     18.66630072734909     
Qu       4047 E=      -83.6708476861 steps=  184 RMS= 0.81765E-04 Markov E=    -83.67084817     t=      559.1
 GROUPROTATION> Rotating group COO by    -99.79983551755795     
 GROUPROTATION> Rotating group CH2CH31 by     151.8370216925834     
Qu       4048 E=      -82.9239574875 steps=  231 RMS= 0.77614E-04 Markov E=    -83.67084769     t=      559.3
 GROUPROTATION> Rotating group NH2 by     135.4488043104224     
 GROUPROTATION> Rotating group CH2CH32 by    -114.3210310854979     
Qu       4049 E=      -84.3180658129 steps=  260 RMS= 0.44048E-04 Markov E=    -83.67084769     t=      559.4
 GROUPROTATION> Rotating group COO by    -153.4363823860943     
 GROUPROTATION> Rotating group NH2 by    -64.59568168582338     
 GROUPROTATION> Rotating group AMIDE by    -47.37943011298195     
 GROUPROTATION> Rotating group CH2CH31 by     4.479769771285760     
 GROUPROTATION> Rotating group 2CH2CH3 by    -81.40528649861191     
Qu       4050 E=      -84.3205098228 steps=  309 RMS= 0.62478E-04 Markov E=    -84.31806581     t=      559.6
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    -130.9823437652693     
 GROUPROTATION> Rotating group NH2 by     168.4194584639490     
 GROUPROTATION> Rotating group CH2CH31 by    -88.60584861529297     
 GROUPROTATION> Rotating group O2CH2CH3 by     139.3743016596191     
Qu       4051 E=      -83.8348498018 steps=  325 RMS= 0.94843E-04 Markov E=    -84.32050982     t=      559.8
 GROUPROTATION> Rotating group COO by     161.7222505737808     
 GROUPROTATION> Rotating group NH2 by     79.32451986264262     
 GROUPROTATION> Rotating group CH2CH32 by     52.54119757923294     
 GROUPROTATION> Rotating group O2CH2CH3 by    -154.2050570020038     
Qu       4052 E=      -79.7622148206 steps=  247 RMS= 0.36440E-04 Markov E=    -83.83484980     t=      559.9
 GROUPROTATION> Rotating group COO by     139.4006392371138     
 GROUPROTATION> Rotating group NH2 by    -48.68472581131304     
 GROUPROTATION> Rotating group AMIDE by     38.63734794213682     
 GROUPROTATION> Rotating group CH2CH31 by    -160.5959905929846     
 GROUPROTATION> Rotating group CH2CH32 by     51.05620866408400     
Qu       4053 E=      -84.9170393993 steps=  216 RMS= 0.70583E-04 Markov E=    -83.83484980     t=      560.0
 GROUPROTATION> Rotating group AMIDE by     77.28501909502452     
Qu       4054 E=      -84.8838523149 steps=  253 RMS= 0.94084E-04 Markov E=    -84.91703940     t=      560.2
 GROUPROTATION> Rotating group COO by    -176.9993911334396     
 GROUPROTATION> Rotating group NH2 by     131.6440365370763     
 GROUPROTATION> Rotating group CH2CH31 by     37.52824321881945     
 GROUPROTATION> Rotating group O2CH2CH3 by     169.1972299185814     
Qu       4055 E=      -83.4268476139 steps=  290 RMS= 0.71541E-04 Markov E=    -84.88385231     t=      560.3
 GROUPROTATION> Rotating group COO by    -102.5942724437393     
 GROUPROTATION> Rotating group CH2CH32 by     147.8159002724711     
 GROUPROTATION> Rotating group 2CH2CH3 by    -100.8421624049800     
Qu       4056 E=      -80.3093767375 steps=  235 RMS= 0.89318E-04 Markov E=    -83.42684761     t=      560.5
 GROUPROTATION> Rotating group COO by     78.63467406665889     
 GROUPROTATION> Rotating group NH2 by     60.44584487303759     
 GROUPROTATION> Rotating group CH2CH31 by     95.32295681750935     
 GROUPROTATION> Rotating group CH2CH32 by    -63.99182613648158     
 GROUPROTATION> Rotating group 2CH2CH3 by     109.8654882829636     
Qu       4057 E=      -79.2597442849 steps=  324 RMS= 0.51520E-04 Markov E=    -83.42684761     t=      560.7
 GROUPROTATION> Rotating group COO by    -81.61535423697077     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.89142115241157     
 GROUPROTATION> Rotating group O2CH2CH3 by    -24.03440169845542     
Qu       4058 E=      -82.8400554209 steps=  243 RMS= 0.54849E-04 Markov E=    -83.42684761     t=      560.8
 GROUPROTATION> Rotating group COO by    -16.44750852560898     
 GROUPROTATION> Rotating group NH2 by     145.3276724209931     
 GROUPROTATION> Rotating group AMIDE by    -90.42055407691871     
 GROUPROTATION> Rotating group O2CH2CH3 by     155.5107690607349     
Qu       4059 E=      -84.3718588086 steps=  256 RMS= 0.32713E-04 Markov E=    -82.84005542     t=      560.9
 GROUPROTATION> Rotating group COO by    -120.2221525155476     
 GROUPROTATION> Rotating group NH2 by    -80.07376250401860     
 GROUPROTATION> Rotating group AMIDE by     55.89780852939836     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.94923593456388     
Qu       4060 E=      -83.3858724813 steps=  238 RMS= 0.77882E-04 Markov E=    -84.37185881     t=      561.1
 GROUPROTATION> Rotating group COO by     65.30114857307343     
 GROUPROTATION> Rotating group NH2 by    -91.40423846393492     
 GROUPROTATION> Rotating group 2CH2CH3 by     176.3958482559214     
 GROUPROTATION> Rotating group O2CH2CH3 by    -2.083508218039269     
Qu       4061 E=      -82.2644955923 steps=  284 RMS= 0.47995E-04 Markov E=    -84.37185881     t=      561.2
 GROUPROTATION> Rotating group NH2 by     176.7517896006414     
 GROUPROTATION> Rotating group AMIDE by     12.77022955098335     
 GROUPROTATION> Rotating group CH2CH31 by    -62.10703246653274     
Qu       4062 E=      -83.3916415294 steps=  236 RMS= 0.22614E-04 Markov E=    -84.37185881     t=      561.4
 GROUPROTATION> Rotating group COO by    -52.93089492263557     
 GROUPROTATION> Rotating group AMIDE by    -98.36023391837388     
 GROUPROTATION> Rotating group CH2CH31 by     177.0953495719000     
 GROUPROTATION> Rotating group CH2CH32 by     41.27822501249175     
 GROUPROTATION> Rotating group 2CH2CH3 by    -55.42644185073236     
 GROUPROTATION> Rotating group O2CH2CH3 by     67.48059792700370     
Qu       4063 E=      -85.8469676628 steps=  276 RMS= 0.56991E-04 Markov E=    -84.37185881     t=      561.5
 GROUPROTATION> Rotating group AMIDE by     106.3258832000776     
 GROUPROTATION> Rotating group CH2CH32 by    -100.6634451614581     
Qu       4064 E=      -82.4349916891 steps=  262 RMS= 0.45938E-04 Markov E=    -85.84696766     t=      561.7
 GROUPROTATION> Rotating group COO by    -82.58012959394532     
 GROUPROTATION> Rotating group NH2 by     154.1803595740764     
 GROUPROTATION> Rotating group CH2CH31 by    -168.8146869258086     
Qu       4065 E=      -84.1519823716 steps=  228 RMS= 0.98146E-04 Markov E=    -82.43499169     t=      561.8
 GROUPROTATION> Rotating group NH2 by    -77.80301984705915     
 GROUPROTATION> Rotating group CH2CH32 by    -176.1363978236647     
 GROUPROTATION> Rotating group 2CH2CH3 by     156.8306076951204     
Qu       4066 E=      -83.1355648669 steps=  268 RMS= 0.93918E-04 Markov E=    -84.15198237     t=      562.0
 GROUPROTATION> Rotating group COO by    -100.0580257824410     
 GROUPROTATION> Rotating group CH2CH31 by     171.8638682341007     
 GROUPROTATION> Rotating group 2CH2CH3 by    -116.0062725739403     
 GROUPROTATION> Rotating group O2CH2CH3 by    -10.15329569967459     
Qu       4067 E=      -81.4632327977 steps=  240 RMS= 0.32848E-04 Markov E=    -84.15198237     t=      562.1
 GROUPROTATION> Rotating group COO by    -172.4177847201897     
 GROUPROTATION> Rotating group NH2 by    -92.35733808587283     
 GROUPROTATION> Rotating group CH2CH31 by     157.3183158194199     
Qu       4068 E=      -82.4373738917 steps=  214 RMS= 0.67154E-04 Markov E=    -84.15198237     t=      562.2
 GROUPROTATION> Rotating group NH2 by    -24.74809077911912     
 GROUPROTATION> Rotating group CH2CH31 by    -118.4877061924351     
Qu       4069 E=      -83.3916412390 steps=  218 RMS= 0.79354E-04 Markov E=    -84.15198237     t=      562.3
 GROUPROTATION> Rotating group CH2CH31 by    -177.1485891160380     
Qu       4070 E=      -84.1519824222 steps=  262 RMS= 0.61671E-04 Markov E=    -83.39164124     t=      562.5
 GROUPROTATION> Rotating group COO by    -88.98642919622655     
 GROUPROTATION> Rotating group NH2 by     115.8435844526911     
 GROUPROTATION> Rotating group CH2CH31 by     174.0626311618897     
 GROUPROTATION> Rotating group CH2CH32 by     79.10417569330231     
Qu       4071 E=      -82.9682335105 steps=  259 RMS= 0.42273E-04 Markov E=    -84.15198242     t=      562.6
 GROUPROTATION> Rotating group AMIDE by    -24.70294214942939     
 GROUPROTATION> Rotating group CH2CH31 by     117.0087030780207     
 GROUPROTATION> Rotating group CH2CH32 by    -16.91646026930941     
 GROUPROTATION> Rotating group O2CH2CH3 by    -116.9906608402480     
Qu       4072 E=      -80.5391377796 steps=  232 RMS= 0.77634E-04 Markov E=    -84.15198242     t=      562.7
 GROUPROTATION> Rotating group NH2 by     103.9718277783175     
Qu       4073 E=      -83.3840261543 steps=  201 RMS= 0.68322E-04 Markov E=    -84.15198242     t=      562.9
 GROUPROTATION> Rotating group NH2 by    -133.6057008333629     
 GROUPROTATION> Rotating group CH2CH31 by    -59.20336822967436     
Qu       4074 E=      -84.3718588083 steps=  263 RMS= 0.50366E-04 Markov E=    -84.15198242     t=      563.0
 GROUPROTATION> Rotating group NH2 by    -93.06782214209410     
 GROUPROTATION> Rotating group 2CH2CH3 by     109.1241833708459     
 GROUPROTATION> Rotating group O2CH2CH3 by     162.0566979244830     
Qu       4075 E=      -80.8761804901 steps=  245 RMS= 0.37479E-04 Markov E=    -84.37185881     t=      563.1
 GROUPROTATION> Rotating group COO by     93.47808368642059     
 GROUPROTATION> Rotating group NH2 by    -19.74320094113102     
 GROUPROTATION> Rotating group AMIDE by     144.2799965472688     
 GROUPROTATION> Rotating group CH2CH31 by    -161.7795677372701     
 GROUPROTATION> Rotating group CH2CH32 by    -39.39421675808047     
 GROUPROTATION> Rotating group 2CH2CH3 by    -163.1131017412045     
Qu       4076 E=      -83.5910222076 steps=  286 RMS= 0.66298E-04 Markov E=    -84.37185881     t=      563.3
 GROUPROTATION> Rotating group NH2 by    -12.23526822801106     
 GROUPROTATION> Rotating group CH2CH32 by     176.2005507648905     
Qu       4077 E=      -81.8512391807 steps=  212 RMS= 0.95466E-04 Markov E=    -84.37185881     t=      563.4
 GROUPROTATION> Rotating group COO by     170.6920836899241     
 GROUPROTATION> Rotating group NH2 by    -67.36655379861652     
 GROUPROTATION> Rotating group CH2CH31 by    -109.9734346914156     
 GROUPROTATION> Rotating group O2CH2CH3 by     33.14459347629725     
Qu       4078 E=      -83.5972269341 steps=  237 RMS= 0.32293E-04 Markov E=    -84.37185881     t=      563.6
 GROUPROTATION> Rotating group COO by    -128.5422465129420     
 GROUPROTATION> Rotating group NH2 by     74.15243369609533     
 GROUPROTATION> Rotating group AMIDE by    -51.36676476881625     
 GROUPROTATION> Rotating group CH2CH32 by     106.0842083980073     
Qu       4079 E=      -83.5179145974 steps=  201 RMS= 0.94577E-04 Markov E=    -83.59722693     t=      563.7
 GROUPROTATION> Rotating group NH2 by     63.29243189445300     
 GROUPROTATION> Rotating group CH2CH32 by     82.63110571348157     
Qu       4080 E=      -84.0746317779 steps=  214 RMS= 0.54614E-04 Markov E=    -83.51791460     t=      563.8
Qu       4081 E=      -84.0746317779 steps=    0 RMS= 0.54614E-04 Markov E=    -84.07463178     t=      563.8
 GROUPROTATION> Rotating group COO by    -48.65711243693790     
 GROUPROTATION> Rotating group NH2 by    -122.0348239886999     
 GROUPROTATION> Rotating group AMIDE by    -165.2633720384494     
 GROUPROTATION> Rotating group CH2CH31 by    -84.78746448386175     
 GROUPROTATION> Rotating group CH2CH32 by    -155.7416746510772     
Qu       4082 E=      -85.8469676632 steps=  240 RMS= 0.60645E-04 Markov E=    -84.07463178     t=      563.9
 GROUPROTATION> Rotating group AMIDE by     16.41878419120506     
Qu       4083 E=      -85.8469676384 steps=  212 RMS= 0.69868E-04 Markov E=    -85.84696766     t=      564.0
 GROUPROTATION> Rotating group AMIDE by    -120.2321925021602     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.0536738859016     
Qu       4084 E=      -79.1577030616 steps=  294 RMS= 0.56842E-04 Markov E=    -85.84696764     t=      564.2
 GROUPROTATION> Rotating group COO by     14.74788005361659     
 GROUPROTATION> Rotating group CH2CH31 by     175.4843702733221     
Qu       4085 E=      -83.7612078988 steps=  221 RMS= 0.70091E-04 Markov E=    -85.84696764     t=      564.3
 GROUPROTATION> Rotating group CH2CH31 by     4.349550389267396     
 GROUPROTATION> Rotating group CH2CH32 by     37.26625371850814     
Qu       4086 E=      -85.8469676626 steps=  233 RMS= 0.46362E-04 Markov E=    -85.84696764     t=      564.4
 GROUPROTATION> Rotating group COO by    -37.31501407347768     
 GROUPROTATION> Rotating group NH2 by     97.35202461006571     
Qu       4087 E=      -85.4147661564 steps=  212 RMS= 0.85848E-04 Markov E=    -85.84696766     t=      564.6
 GROUPROTATION> Rotating group COO by     75.61934484429750     
 GROUPROTATION> Rotating group NH2 by    -45.55631946185149     
Qu       4088 E=      -85.4147665252 steps=  220 RMS= 0.74026E-04 Markov E=    -85.41476616     t=      564.7
 GROUPROTATION> Rotating group COO by     71.09770735504284     
 GROUPROTATION> Rotating group NH2 by     161.3197637428027     
 GROUPROTATION> Rotating group CH2CH32 by     73.09191483505852     
 GROUPROTATION> Rotating group 2CH2CH3 by    -31.39926611104410     
 GROUPROTATION> Rotating group O2CH2CH3 by    -136.9670043091412     
Qu       4089 E=      -83.6260290585 steps=  250 RMS= 0.55372E-04 Markov E=    -85.41476653     t=      564.8
 GROUPROTATION> Rotating group COO by    -55.82217327273000     
 GROUPROTATION> Rotating group NH2 by    -120.1512501705055     
 GROUPROTATION> Rotating group AMIDE by    -5.539904698406666     
 GROUPROTATION> Rotating group CH2CH31 by    -57.53844194504133     
 GROUPROTATION> Rotating group 2CH2CH3 by     74.06328930350790     
Qu       4090 E=      -85.7624865897 steps=  336 RMS= 0.54986E-04 Markov E=    -85.41476653     t=      565.0
 GROUPROTATION> Rotating group COO by     67.68034127446631     
 GROUPROTATION> Rotating group NH2 by     127.0784010998954     
 GROUPROTATION> Rotating group AMIDE by     167.5241789144999     
 GROUPROTATION> Rotating group CH2CH31 by     13.89023749769930     
 GROUPROTATION> Rotating group 2CH2CH3 by     173.0917491524585     
 GROUPROTATION> Rotating group O2CH2CH3 by    -128.3016101945000     
Qu       4091 E=      -78.9866663744 steps=  316 RMS= 0.71092E-04 Markov E=    -85.76248659     t=      565.2
 GROUPROTATION> Rotating group COO by     157.9839848429433     
 GROUPROTATION> Rotating group NH2 by    -14.60157734417484     
 GROUPROTATION> Rotating group AMIDE by    -25.54322391648650     
 GROUPROTATION> Rotating group CH2CH31 by     134.2329876643526     
 GROUPROTATION> Rotating group CH2CH32 by    -63.91899171653069     
 GROUPROTATION> Rotating group 2CH2CH3 by     8.109459755505553     
 GROUPROTATION> Rotating group O2CH2CH3 by    -18.45125616371095     
Qu       4092 E=      -86.4489327246 steps=  231 RMS= 0.32534E-04 Markov E=    -85.76248659     t=      565.3
 GROUPROTATION> Rotating group CH2CH31 by     117.8984647931756     
 GROUPROTATION> Rotating group 2CH2CH3 by     11.33746247359095     
 GROUPROTATION> Rotating group O2CH2CH3 by    -101.0794000759900     
Qu       4093 E=      -86.2820703709 steps=  283 RMS= 0.70989E-04 Markov E=    -86.44893272     t=      565.5
 GROUPROTATION> Rotating group O2CH2CH3 by     14.52805726318337     
Qu       4094 E=      -86.2820703718 steps=  212 RMS= 0.22318E-04 Markov E=    -86.28207037     t=      565.6
 GROUPROTATION> Rotating group COO by     160.7555673072128     
 GROUPROTATION> Rotating group NH2 by    -85.45916452901895     
 GROUPROTATION> Rotating group CH2CH31 by    -161.1853104293787     
 GROUPROTATION> Rotating group CH2CH32 by    -72.21074246353666     
 GROUPROTATION> Rotating group O2CH2CH3 by     59.61888542166543     
Qu       4095 E=      -84.8909886088 steps=  317 RMS= 0.52329E-04 Markov E=    -86.28207037     t=      565.8
 GROUPROTATION> Rotating group COO by    -119.6015022191020     
 GROUPROTATION> Rotating group CH2CH31 by    -26.19132553709436     
Qu       4096 E=      -84.8904320074 steps=  223 RMS= 0.71909E-04 Markov E=    -84.89098861     t=      565.9
 GROUPROTATION> Rotating group NH2 by    -173.7537153557826     
 GROUPROTATION> Rotating group CH2CH32 by    -179.7651934532047     
Qu       4097 E=      -85.4557602922 steps=  230 RMS= 0.93586E-04 Markov E=    -84.89043201     t=      566.1
 GROUPROTATION> Rotating group AMIDE by     44.55107446486637     
 GROUPROTATION> Rotating group CH2CH32 by     10.46969732225546     
 GROUPROTATION> Rotating group 2CH2CH3 by    -25.30197351026908     
 GROUPROTATION> Rotating group O2CH2CH3 by     110.0184325531206     
Qu       4098 E=      -86.0146356819 steps=  430 RMS= 0.77563E-04 Markov E=    -85.45576029     t=      566.3
 GROUPROTATION> Rotating group COO by     7.786451143258838     
 GROUPROTATION> Rotating group NH2 by    -102.0510497643571     
 GROUPROTATION> Rotating group 2CH2CH3 by    -31.66457234288129     
Qu       4099 E=      -86.7695371351 steps=  225 RMS= 0.74685E-04 Markov E=    -86.01463568     t=      566.4
 GROUPROTATION> Rotating group COO by     104.4459436070920     
 GROUPROTATION> Rotating group CH2CH31 by    -88.49737346850044     
Qu       4100 E=      -85.7624865876 steps=  231 RMS= 0.84699E-04 Markov E=    -86.76953714     t=      566.6
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    -155.1015886214913     
 GROUPROTATION> Rotating group AMIDE by    -22.83689411331055     
 GROUPROTATION> Rotating group CH2CH31 by     112.6208204879738     
 GROUPROTATION> Rotating group CH2CH32 by    -118.0863307493423     
Qu       4101 E=      -85.3805952423 steps=  208 RMS= 0.82683E-04 Markov E=    -85.76248659     t=      566.7
 GROUPROTATION> Rotating group COO by    -46.97066657310389     
 GROUPROTATION> Rotating group NH2 by     17.82560983211152     
 GROUPROTATION> Rotating group CH2CH32 by     75.27603225324597     
 GROUPROTATION> Rotating group O2CH2CH3 by    -30.16743779227142     
Qu       4102 E=      -85.6993184117 steps=  228 RMS= 0.92790E-04 Markov E=    -85.38059524     t=      566.9
 GROUPROTATION> Rotating group NH2 by     123.0846396384399     
 GROUPROTATION> Rotating group CH2CH32 by     28.11096540623653     
Qu       4103 E=      -86.7678125028 steps=  207 RMS= 0.47621E-04 Markov E=    -85.69931841     t=      567.0
 GROUPROTATION> Rotating group CH2CH31 by     95.98253951293155     
Qu       4104 E=      -82.9335985206 steps=  225 RMS= 0.88625E-04 Markov E=    -86.76781250     t=      567.1
 GROUPROTATION> Rotating group NH2 by    -38.27104316980769     
 GROUPROTATION> Rotating group CH2CH31 by    -30.67680127412222     
 GROUPROTATION> Rotating group CH2CH32 by     130.9304931912785     
 GROUPROTATION> Rotating group 2CH2CH3 by    -76.50436060568163     
Qu       4105 E=      -86.5165947081 steps=  271 RMS= 0.86968E-04 Markov E=    -86.76781250     t=      567.2
 GROUPROTATION> Rotating group COO by    -48.17734418827096     
 GROUPROTATION> Rotating group AMIDE by     177.4060234955950     
 GROUPROTATION> Rotating group CH2CH31 by     57.25884745365961     
 GROUPROTATION> Rotating group CH2CH32 by     125.8152061221711     
Qu       4106 E=      -83.5982586540 steps=  223 RMS= 0.43007E-04 Markov E=    -86.51659471     t=      567.4
 GROUPROTATION> Rotating group COO by    -94.02071457186220     
 GROUPROTATION> Rotating group NH2 by    -22.93963386579049     
 GROUPROTATION> Rotating group AMIDE by     9.690329281764427     
 GROUPROTATION> Rotating group CH2CH31 by     91.86837781766508     
 GROUPROTATION> Rotating group O2CH2CH3 by    -117.8061407771724     
Qu       4107 E=      -85.0381826711 steps=  254 RMS= 0.94186E-04 Markov E=    -86.51659471     t=      567.5
 GROUPROTATION> Rotating group COO by   -0.6012839820216387     
 GROUPROTATION> Rotating group NH2 by    -34.74208943257354     
Qu       4108 E=      -86.5165943802 steps=  187 RMS= 0.92718E-04 Markov E=    -86.51659471     t=      567.6
 GROUPROTATION> Rotating group NH2 by     131.5271656594586     
 GROUPROTATION> Rotating group CH2CH31 by     4.254677363417048     
 GROUPROTATION> Rotating group CH2CH32 by    -71.92694809145092     
Qu       4109 E=      -85.4546853815 steps=  233 RMS= 0.71386E-04 Markov E=    -86.51659438     t=      567.7
 GROUPROTATION> Rotating group NH2 by     77.84074564361352     
 GROUPROTATION> Rotating group CH2CH32 by     65.12031515460841     
Qu       4110 E=      -85.6901232004 steps=  227 RMS= 0.45774E-04 Markov E=    -85.45468538     t=      567.9
 GROUPROTATION> Rotating group NH2 by     4.016677827410451     
 GROUPROTATION> Rotating group AMIDE by     30.47393556927361     
 GROUPROTATION> Rotating group CH2CH32 by     64.99033525614539     
 GROUPROTATION> Rotating group 2CH2CH3 by     91.93871243434198     
Qu       4111 E=      -85.3805954684 steps=  258 RMS= 0.58414E-04 Markov E=    -85.69012320     t=      568.0
 GROUPROTATION> Rotating group COO by    -175.0980477443795     
 GROUPROTATION> Rotating group CH2CH31 by     153.2160912454868     
 GROUPROTATION> Rotating group CH2CH32 by    -58.52796618212212     
 GROUPROTATION> Rotating group O2CH2CH3 by     12.68366335924661     
Qu       4112 E=      -82.8645283757 steps=  262 RMS= 0.80234E-04 Markov E=    -85.38059547     t=      568.2
 GROUPROTATION> Rotating group NH2 by     23.65661098849538     
 GROUPROTATION> Rotating group AMIDE by    -168.0657212446921     
 GROUPROTATION> Rotating group CH2CH32 by    -110.1521152134627     
Qu       4113 E=      -83.3071458199 steps=  205 RMS= 0.63126E-04 Markov E=    -85.38059547     t=      568.3
 GROUPROTATION> Rotating group NH2 by    -11.47137472730184     
Qu       4114 E=      -85.3805953957 steps=  200 RMS= 0.54734E-04 Markov E=    -85.38059547     t=      568.4
 GROUPROTATION> Rotating group COO by    -149.4177331238938     
 GROUPROTATION> Rotating group 2CH2CH3 by    -13.11224228725121     
Qu       4115 E=      -85.3830910129 steps=  213 RMS= 0.64174E-04 Markov E=    -85.38059540     t=      568.5
 GROUPROTATION> Rotating group COO by    -166.1334081750145     
 GROUPROTATION> Rotating group CH2CH31 by     106.7472657967161     
 GROUPROTATION> Rotating group CH2CH32 by    -51.02850526431391     
Qu       4116 E=      -84.1804158805 steps=  279 RMS= 0.85804E-04 Markov E=    -85.38309101     t=      568.7
 GROUPROTATION> Rotating group COO by    -57.70613791018186     
 GROUPROTATION> Rotating group NH2 by     59.41361938124359     
 GROUPROTATION> Rotating group CH2CH32 by    -67.27118269867530     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.17443185199856     
Qu       4117 E=      -82.9700288452 steps=  290 RMS= 0.71947E-04 Markov E=    -84.18041588     t=      568.8
 GROUPROTATION> Rotating group COO by    -148.6619947076055     
 GROUPROTATION> Rotating group NH2 by    -131.7174181116879     
 GROUPROTATION> Rotating group O2CH2CH3 by    -98.45882688522661     
Qu       4118 E=      -82.7154418792 steps=  290 RMS= 0.73211E-04 Markov E=    -82.97002885     t=      569.0
 GROUPROTATION> Rotating group COO by     104.6105964753667     
 GROUPROTATION> Rotating group NH2 by     69.58414556990219     
 GROUPROTATION> Rotating group AMIDE by    -113.9133173600201     
 GROUPROTATION> Rotating group CH2CH31 by    -62.51775479376778     
 GROUPROTATION> Rotating group CH2CH32 by     126.5252119491992     
 GROUPROTATION> Rotating group 2CH2CH3 by    -58.28558908505530     
 GROUPROTATION> Rotating group O2CH2CH3 by    -32.08383856064511     
Qu       4119 E=      -85.0963397133 steps=  282 RMS= 0.67127E-04 Markov E=    -82.97002885     t=      569.1
Qu       4120 E=      -85.0963397133 steps=    0 RMS= 0.67127E-04 Markov E=    -85.09633971     t=      569.1
 GROUPROTATION> Rotating group CH2CH31 by     70.74284596005231     
Qu       4121 E=      -84.5278202852 steps=  234 RMS= 0.35994E-04 Markov E=    -85.09633971     t=      569.3
 GROUPROTATION> Rotating group NH2 by     11.26539055168957     
 GROUPROTATION> Rotating group 2CH2CH3 by    -149.3906557052130     
Qu       4122 E=      -81.7864653097 steps=  215 RMS= 0.35439E-04 Markov E=    -84.52782029     t=      569.4
 GROUPROTATION> Rotating group CH2CH32 by    -115.1918194223555     
 GROUPROTATION> Rotating group O2CH2CH3 by     35.89537697774876     
Qu       4123 E=      -83.9613807846 steps=  218 RMS= 0.92220E-04 Markov E=    -84.52782029     t=      569.5
 GROUPROTATION> Rotating group NH2 by     107.0673518207023     
Qu       4124 E=      -83.7433362956 steps=  192 RMS= 0.67457E-04 Markov E=    -83.96138078     t=      569.6
 GROUPROTATION> Rotating group NH2 by     80.56425755473127     
 GROUPROTATION> Rotating group AMIDE by    -158.3484323090225     
 GROUPROTATION> Rotating group CH2CH32 by    -128.1345420310897     
 GROUPROTATION> Rotating group O2CH2CH3 by     8.726598088808570     
Qu       4125 E=      -83.1692226239 steps=  232 RMS= 0.77748E-04 Markov E=    -83.74333630     t=      569.7
 GROUPROTATION> Rotating group COO by     42.40157433313784     
 GROUPROTATION> Rotating group NH2 by    -170.3113672694907     
Qu       4126 E=      -83.5645187097 steps=  199 RMS= 0.98330E-04 Markov E=    -83.16922262     t=      569.9
 GROUPROTATION> Rotating group NH2 by    -19.99338033647859     
 GROUPROTATION> Rotating group CH2CH32 by    -102.5823694038012     
Qu       4127 E=      -85.9585128653 steps=  225 RMS= 0.48386E-04 Markov E=    -83.56451871     t=      570.0
 GROUPROTATION> Rotating group CH2CH31 by    -99.79776927378819     
Qu       4128 E=      -86.4030522488 steps=  214 RMS= 0.65914E-04 Markov E=    -85.95851287     t=      570.1
 GROUPROTATION> Rotating group COO by     121.0020111736179     
 GROUPROTATION> Rotating group NH2 by    -59.21404981341970     
Qu       4129 E=      -87.0186239894 steps=  253 RMS= 0.20009E-04 Markov E=    -86.40305225     t=      570.2
 GROUPROTATION> Rotating group COO by    -134.6731563032075     
 GROUPROTATION> Rotating group NH2 by     31.79320601733220     
 GROUPROTATION> Rotating group CH2CH31 by    -15.98509192071792     
 GROUPROTATION> Rotating group CH2CH32 by     118.7055783763780     
Qu       4130 E=      -86.2820703719 steps=  230 RMS= 0.18069E-04 Markov E=    -87.01862399     t=      570.4
 GROUPROTATION> Rotating group COO by    -35.60589800110044     
 GROUPROTATION> Rotating group NH2 by     110.2289113697142     
 GROUPROTATION> Rotating group CH2CH31 by     59.33282928533933     
 GROUPROTATION> Rotating group CH2CH32 by     68.66196120595536     
 GROUPROTATION> Rotating group O2CH2CH3 by    -1.267362106201730     
Qu       4131 E=      -85.7197001764 steps=  248 RMS= 0.59928E-04 Markov E=    -87.01862399     t=      570.5
 GROUPROTATION> Rotating group NH2 by     26.62037881267448     
Qu       4132 E=      -85.7196999497 steps=  202 RMS= 0.95466E-04 Markov E=    -85.71970018     t=      570.6
 GROUPROTATION> Rotating group COO by    -22.28638325442279     
 GROUPROTATION> Rotating group NH2 by    -157.9137928439769     
 GROUPROTATION> Rotating group AMIDE by     144.9481928102789     
 GROUPROTATION> Rotating group CH2CH31 by     4.428325879670600     
 GROUPROTATION> Rotating group CH2CH32 by    -44.82518029988639     
Qu       4133 E=      -84.3718588076 steps=  226 RMS= 0.58139E-04 Markov E=    -85.71969995     t=      570.7
 GROUPROTATION> Rotating group COO by    -25.96625990891104     
 GROUPROTATION> Rotating group AMIDE by    -27.45955685134339     
 GROUPROTATION> Rotating group CH2CH31 by     27.09528008154964     
 GROUPROTATION> Rotating group O2CH2CH3 by    -126.1544518320647     
Qu       4134 E=      -81.7892931340 steps=  232 RMS= 0.18383E-04 Markov E=    -84.37185881     t=      570.9
 GROUPROTATION> Rotating group COO by     46.45573166603597     
 GROUPROTATION> Rotating group NH2 by    -3.425354938991934     
Qu       4135 E=      -84.3718586893 steps=  199 RMS= 0.58220E-04 Markov E=    -84.37185881     t=      571.0
 GROUPROTATION> Rotating group COO by    -140.5630013365026     
 GROUPROTATION> Rotating group NH2 by     95.80948753990452     
 GROUPROTATION> Rotating group AMIDE by     169.5677127998821     
 GROUPROTATION> Rotating group CH2CH31 by    -13.79626467746932     
 GROUPROTATION> Rotating group CH2CH32 by     142.9304219914224     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.2710723763476     
Qu       4136 E=      -81.7494700212 steps=  254 RMS= 0.55198E-04 Markov E=    -84.37185869     t=      571.1
 GROUPROTATION> Rotating group COO by     42.30543054204202     
 GROUPROTATION> Rotating group CH2CH32 by    -82.51139484498785     
Qu       4137 E=      -85.0965512839 steps=  209 RMS= 0.80491E-04 Markov E=    -84.37185869     t=      571.2
 GROUPROTATION> Rotating group AMIDE by     160.4353307246014     
 GROUPROTATION> Rotating group CH2CH32 by     161.5444261228139     
Qu       4138 E=      -86.2793074391 steps=  214 RMS= 0.83981E-04 Markov E=    -85.09655128     t=      571.4
 GROUPROTATION> Rotating group COO by     64.25972304943947     
 GROUPROTATION> Rotating group NH2 by    -47.41272832511071     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.0941650414763     
Qu       4139 E=      -85.3586629055 steps=  306 RMS= 0.78608E-04 Markov E=    -86.27930744     t=      571.5
 GROUPROTATION> Rotating group COO by     135.3779924506401     
 GROUPROTATION> Rotating group CH2CH32 by    -46.85645714285518     
 GROUPROTATION> Rotating group O2CH2CH3 by     135.9473036912984     
Qu       4140 E=      -84.5231473551 steps=  247 RMS= 0.63930E-04 Markov E=    -85.35866291     t=      571.7
 GROUPROTATION> Rotating group COO by     175.9079334660026     
 GROUPROTATION> Rotating group NH2 by     43.15945971411478     
 GROUPROTATION> Rotating group CH2CH32 by    -103.9164424635679     
 GROUPROTATION> Rotating group 2CH2CH3 by    -108.1668487686246     
 GROUPROTATION> Rotating group O2CH2CH3 by     11.23104302860983     
Qu       4141 E=      -85.0428462804 steps=  272 RMS= 0.42452E-04 Markov E=    -84.52314736     t=      571.8
 GROUPROTATION> Rotating group COO by     18.70554669282869     
 GROUPROTATION> Rotating group NH2 by    -41.59484851721967     
 GROUPROTATION> Rotating group AMIDE by     29.84821496125617     
 GROUPROTATION> Rotating group CH2CH31 by     108.5068852342245     
 GROUPROTATION> Rotating group CH2CH32 by    -143.9359973581736     
Qu       4142 E=      -84.0817966786 steps=  240 RMS= 0.27680E-04 Markov E=    -85.04284628     t=      572.0
 GROUPROTATION> Rotating group COO by    -102.5737027816295     
 GROUPROTATION> Rotating group NH2 by     21.81900865583718     
 GROUPROTATION> Rotating group AMIDE by     2.900439748745631     
 GROUPROTATION> Rotating group O2CH2CH3 by     133.6793926981309     
Qu       4143 E=      -87.0187350520 steps=  254 RMS= 0.96121E-04 Markov E=    -85.04284628     t=      572.1
 GROUPROTATION> Rotating group NH2 by     19.69546854547275     
 GROUPROTATION> Rotating group AMIDE by    -51.37452738055168     
 GROUPROTATION> Rotating group CH2CH32 by    -149.0186158121259     
 GROUPROTATION> Rotating group O2CH2CH3 by    -26.31176824152954     
Qu       4144 E=      -83.7642470948 steps=  272 RMS= 0.51067E-04 Markov E=    -87.01873505     t=      572.3
 GROUPROTATION> Rotating group COO by     78.83905784572127     
 GROUPROTATION> Rotating group NH2 by     29.30453333405905     
Qu       4145 E=      -87.0187340760 steps=  205 RMS= 0.79694E-04 Markov E=    -87.01873505     t=      572.4
 GROUPROTATION> Rotating group COO by    -49.16444663723530     
 GROUPROTATION> Rotating group NH2 by     170.2167412662062     
 GROUPROTATION> Rotating group AMIDE by    -31.53749225714382     
Qu       4146 E=      -86.4030522486 steps=  244 RMS= 0.79930E-04 Markov E=    -87.01873408     t=      572.5
 GROUPROTATION> Rotating group CH2CH32 by     176.1700623022317     
Qu       4147 E=      -83.2902581804 steps=  255 RMS= 0.97633E-04 Markov E=    -86.40305225     t=      572.7
 GROUPROTATION> Rotating group COO by     133.0452701726167     
 GROUPROTATION> Rotating group NH2 by    -123.0868063871010     
 GROUPROTATION> Rotating group CH2CH31 by     124.5719815553445     
 GROUPROTATION> Rotating group 2CH2CH3 by     68.74906785285576     
Qu       4148 E=      -86.3908539953 steps=  307 RMS= 0.95632E-04 Markov E=    -86.40305225     t=      572.8
 GROUPROTATION> Rotating group NH2 by    -148.8419641675772     
 GROUPROTATION> Rotating group AMIDE by    -131.1665263011710     
Qu       4149 E=      -83.5491456059 steps=  239 RMS= 0.19285E-04 Markov E=    -86.39085400     t=      573.0
Qu       4150 E=      -86.3908539953 steps=    0 RMS= 0.95632E-04 Markov E=    -86.39085400     t=      573.0
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     70.05159889431862     
 GROUPROTATION> Rotating group NH2 by    -70.61549572676262     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.4294925169365     
Qu       4151 E=      -82.7540203064 steps=  242 RMS= 0.50392E-04 Markov E=    -86.39085400     t=      573.1
Qu       4152 E=      -86.3908539953 steps=    0 RMS= 0.95632E-04 Markov E=    -86.39085400     t=      573.1
 GROUPROTATION> Rotating group COO by     75.09057531051678     
 GROUPROTATION> Rotating group NH2 by    -9.709305930023771     
 GROUPROTATION> Rotating group AMIDE by     3.928312230695372     
Qu       4153 E=      -86.3908530788 steps=  225 RMS= 0.79205E-04 Markov E=    -86.39085400     t=      573.2
 GROUPROTATION> Rotating group NH2 by    -94.35720512100661     
 GROUPROTATION> Rotating group AMIDE by     93.12498002585235     
Qu       4154 E=      -85.5501149818 steps=  254 RMS= 0.99106E-04 Markov E=    -86.39085308     t=      573.4
 GROUPROTATION> Rotating group NH2 by     33.04983516783825     
 GROUPROTATION> Rotating group AMIDE by    -82.67077658017227     
 GROUPROTATION> Rotating group O2CH2CH3 by    -130.4085014577389     
Qu       4155 E=      -84.6569684436 steps=  324 RMS= 0.73457E-04 Markov E=    -86.39085308     t=      573.6
 GROUPROTATION> Rotating group COO by     46.06456004404216     
 GROUPROTATION> Rotating group O2CH2CH3 by    -93.54435012805322     
Qu       4156 E=      -85.6871151796 steps=  240 RMS= 0.86878E-04 Markov E=    -84.65696844     t=      573.7
 GROUPROTATION> Rotating group COO by     132.5400030352955     
 GROUPROTATION> Rotating group AMIDE by    -150.1172326669980     
 GROUPROTATION> Rotating group CH2CH32 by     107.0966562970632     
 GROUPROTATION> Rotating group 2CH2CH3 by    -179.8891134810485     
Qu       4157 E=      -77.7167765817 steps=  249 RMS= 0.33558E-04 Markov E=    -85.68711518     t=      573.8
 GROUPROTATION> Rotating group AMIDE by    -49.86150711639219     
 GROUPROTATION> Rotating group CH2CH31 by    -54.00194792421278     
 GROUPROTATION> Rotating group CH2CH32 by     168.4377223913714     
Qu       4158 E=      -84.1810024744 steps=  265 RMS= 0.53120E-04 Markov E=    -85.68711518     t=      574.0
 GROUPROTATION> Rotating group COO by     22.20180779757351     
 GROUPROTATION> Rotating group AMIDE by     18.23210505786259     
 GROUPROTATION> Rotating group CH2CH31 by    -87.03912425941894     
 GROUPROTATION> Rotating group O2CH2CH3 by    -110.2452993085424     
Qu       4159 E=      -83.9935855883 steps=  327 RMS= 0.69036E-04 Markov E=    -84.18100247     t=      574.2
 GROUPROTATION> Rotating group 2CH2CH3 by    -169.7305714467669     
 GROUPROTATION> Rotating group O2CH2CH3 by    -27.11426884756406     
Qu       4160 E=      -80.4336283181 steps=  273 RMS= 0.42963E-04 Markov E=    -83.99358559     t=      574.3
 GROUPROTATION> Rotating group NH2 by    -69.37745341030497     
 GROUPROTATION> Rotating group CH2CH31 by    -138.4144462259900     
 GROUPROTATION> Rotating group 2CH2CH3 by     84.75197494398913     
 GROUPROTATION> Rotating group O2CH2CH3 by    -13.24685115814393     
Qu       4161 E=      -85.2335933036 steps=  373 RMS= 0.70754E-04 Markov E=    -83.99358559     t=      574.6
 GROUPROTATION> Rotating group NH2 by    -53.49110147994692     
 GROUPROTATION> Rotating group CH2CH32 by     108.1948404790897     
Qu       4162 E=      -82.8953499478 steps=  283 RMS= 0.65783E-04 Markov E=    -85.23359330     t=      574.7
 GROUPROTATION> Rotating group COO by    -48.59906992869882     
 GROUPROTATION> Rotating group AMIDE by     12.55788962756231     
 GROUPROTATION> Rotating group 2CH2CH3 by    -21.98217352885605     
Qu       4163 E=      -85.2573895449 steps=  231 RMS= 0.78772E-04 Markov E=    -85.23359330     t=      574.9
 GROUPROTATION> Rotating group CH2CH32 by    -54.68972424294562     
Qu       4164 E=      -85.9623428662 steps=  253 RMS= 0.67942E-04 Markov E=    -85.25738954     t=      575.0
 GROUPROTATION> Rotating group 2CH2CH3 by     166.8971691727922     
Qu       4165 E=      -84.1804158818 steps=  301 RMS= 0.60911E-04 Markov E=    -85.96234287     t=      575.2
 GROUPROTATION> Rotating group COO by     1.667944942670840     
Qu       4166 E=      -85.9623427628 steps=  141 RMS= 0.82218E-04 Markov E=    -85.96234287     t=      575.2
 GROUPROTATION> Rotating group NH2 by     2.663588895405180     
 GROUPROTATION> Rotating group 2CH2CH3 by    -139.1869369655589     
 GROUPROTATION> Rotating group O2CH2CH3 by    -165.7158695917476     
Qu       4167 E=      -76.4111516421 steps=  263 RMS= 0.59122E-04 Markov E=    -85.96234276     t=      575.4
 GROUPROTATION> Rotating group COO by     11.00495547042708     
 GROUPROTATION> Rotating group NH2 by     170.2374264874993     
 GROUPROTATION> Rotating group AMIDE by    -165.4824752103954     
Qu       4168 E=      -85.0965512874 steps=  209 RMS= 0.45708E-04 Markov E=    -85.96234276     t=      575.5
 GROUPROTATION> Rotating group COO by     18.82777456095218     
 GROUPROTATION> Rotating group NH2 by     115.5155578259251     
 GROUPROTATION> Rotating group AMIDE by     43.18244450226024     
 GROUPROTATION> Rotating group CH2CH32 by    -31.94300756450879     
 GROUPROTATION> Rotating group 2CH2CH3 by     53.14375155811173     
Qu       4169 E=      -87.0186239514 steps=  255 RMS= 0.80014E-04 Markov E=    -85.96234276     t=      575.7
 GROUPROTATION> Rotating group COO by    -8.779115665103134     
 GROUPROTATION> Rotating group 2CH2CH3 by     92.14189577652691     
Qu       4170 E=      -85.2331039359 steps=  262 RMS= 0.83091E-04 Markov E=    -87.01862395     t=      575.8
 GROUPROTATION> Rotating group AMIDE by     165.0418368830796     
 GROUPROTATION> Rotating group CH2CH31 by     99.91116750788422     
Qu       4171 E=      -83.4481683208 steps=  229 RMS= 0.10871E-04 Markov E=    -85.23310394     t=      575.9
 GROUPROTATION> Rotating group COO by    -6.459986746988307     
 GROUPROTATION> Rotating group NH2 by     132.4758813764536     
 GROUPROTATION> Rotating group AMIDE by     178.3448246038844     
 GROUPROTATION> Rotating group CH2CH31 by     133.1347127104169     
Qu       4172 E=      -83.2480750299 steps=  214 RMS= 0.26766E-04 Markov E=    -85.23310394     t=      576.0
 GROUPROTATION> Rotating group COO by    -33.86554526375066     
 GROUPROTATION> Rotating group NH2 by    -24.94982660369341     
 GROUPROTATION> Rotating group CH2CH31 by     133.8590459327410     
 GROUPROTATION> Rotating group O2CH2CH3 by    0.5797337266632230     
Qu       4173 E=      -85.6871151804 steps=  220 RMS= 0.11294E-04 Markov E=    -85.23310394     t=      576.2
 GROUPROTATION> Rotating group NH2 by     133.8237099062362     
 GROUPROTATION> Rotating group AMIDE by     151.7499291358100     
 GROUPROTATION> Rotating group CH2CH31 by    -152.1129010518839     
Qu       4174 E=      -82.9222665142 steps=  230 RMS= 0.29351E-04 Markov E=    -85.68711518     t=      576.3
 GROUPROTATION> Rotating group NH2 by    -40.37788123306493     
 GROUPROTATION> Rotating group CH2CH31 by     152.6331358750425     
Qu       4175 E=      -86.0163936522 steps=  228 RMS= 0.68382E-04 Markov E=    -85.68711518     t=      576.4
 GROUPROTATION> Rotating group COO by    -172.6737957373701     
 GROUPROTATION> Rotating group NH2 by     112.6479090458826     
 GROUPROTATION> Rotating group AMIDE by   -0.7732819942156866     
 GROUPROTATION> Rotating group CH2CH32 by    -31.61507752890114     
 GROUPROTATION> Rotating group 2CH2CH3 by     144.3259319744745     
 GROUPROTATION> Rotating group O2CH2CH3 by    -78.22010701652705     
Qu       4176 E=      -82.1644647805 steps=  240 RMS= 0.49538E-04 Markov E=    -86.01639365     t=      576.6
 GROUPROTATION> Rotating group COO by     109.2757305251640     
 GROUPROTATION> Rotating group NH2 by    -53.41671618947854     
 GROUPROTATION> Rotating group AMIDE by     97.01470023221816     
Qu       4177 E=      -86.0110016598 steps=  261 RMS= 0.73610E-04 Markov E=    -86.01639365     t=      576.7
 GROUPROTATION> Rotating group COO by     98.73129064748848     
 GROUPROTATION> Rotating group AMIDE by     6.148818370633888     
Qu       4178 E=      -86.0088623700 steps=  227 RMS= 0.84122E-04 Markov E=    -86.01100166     t=      576.8
 GROUPROTATION> Rotating group NH2 by    -14.41205680758273     
 GROUPROTATION> Rotating group AMIDE by     25.93134700257541     
Qu       4179 E=      -86.0088624021 steps=  213 RMS= 0.84900E-04 Markov E=    -86.00886237     t=      576.9
 GROUPROTATION> Rotating group NH2 by    -77.29068852425084     
Qu       4180 E=      -84.9569228468 steps=  200 RMS= 0.90462E-04 Markov E=    -86.00886240     t=      577.1
 GROUPROTATION> Rotating group COO by     164.3537205248435     
 GROUPROTATION> Rotating group CH2CH31 by     68.93228840223485     
 GROUPROTATION> Rotating group 2CH2CH3 by    -122.7514353581729     
Qu       4181 E=      -85.6801303259 steps=  260 RMS= 0.41941E-04 Markov E=    -84.95692285     t=      577.2
 GROUPROTATION> Rotating group NH2 by    -170.2785931235120     
 GROUPROTATION> Rotating group AMIDE by     162.7772851345980     
 GROUPROTATION> Rotating group CH2CH31 by     158.8588789913764     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.1034536363078     
Qu       4182 E=      -82.9108514611 steps=  335 RMS= 0.84956E-04 Markov E=    -85.68013033     t=      577.4
 GROUPROTATION> Rotating group NH2 by    -77.96477063583603     
 GROUPROTATION> Rotating group AMIDE by     133.9929788642077     
 GROUPROTATION> Rotating group CH2CH31 by    -176.3342662533210     
 GROUPROTATION> Rotating group CH2CH32 by    -131.5373222173834     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.74551491579622     
Qu       4183 E=      -80.7469808285 steps=  296 RMS= 0.89186E-04 Markov E=    -85.68013033     t=      577.6
 GROUPROTATION> Rotating group COO by     29.85880670404800     
 GROUPROTATION> Rotating group NH2 by    -56.48719877572167     
Qu       4184 E=      -85.6801302554 steps=  208 RMS= 0.83740E-04 Markov E=    -85.68013033     t=      577.7
 GROUPROTATION> Rotating group COO by     39.10744293342858     
 GROUPROTATION> Rotating group NH2 by     67.45479113592850     
 GROUPROTATION> Rotating group O2CH2CH3 by    -58.95596048354659     
Qu       4185 E=      -84.9949040321 steps=  267 RMS= 0.91414E-04 Markov E=    -85.68013026     t=      577.8
 GROUPROTATION> Rotating group COO by     113.1547438756010     
 GROUPROTATION> Rotating group NH2 by    -76.13503682754565     
 GROUPROTATION> Rotating group CH2CH32 by     46.44599888843596     
 GROUPROTATION> Rotating group O2CH2CH3 by     112.7157503259246     
Qu       4186 E=      -85.0624594316 steps=  319 RMS= 0.98947E-04 Markov E=    -85.68013026     t=      578.0
 GROUPROTATION> Rotating group COO by    -70.84037870308836     
 GROUPROTATION> Rotating group NH2 by    -25.52153109483680     
 GROUPROTATION> Rotating group AMIDE by    -157.2605624111248     
 GROUPROTATION> Rotating group CH2CH32 by     3.424810964477261     
Qu       4187 E=      -84.0843977466 steps=  209 RMS= 0.82040E-04 Markov E=    -85.06245943     t=      578.1
 GROUPROTATION> Rotating group COO by     13.30245569113220     
 GROUPROTATION> Rotating group CH2CH31 by     109.6380725552494     
 GROUPROTATION> Rotating group 2CH2CH3 by     84.55773054133374     
Qu       4188 E=      -82.9092695083 steps=  335 RMS= 0.43240E-04 Markov E=    -84.08439775     t=      578.3
 GROUPROTATION> Rotating group NH2 by     80.02901842442957     
 GROUPROTATION> Rotating group O2CH2CH3 by    -109.5518317884924     
Qu       4189 E=      -84.0909983282 steps=  237 RMS= 0.80712E-04 Markov E=    -82.90926951     t=      578.5
 GROUPROTATION> Rotating group COO by    -47.14159761315308     
 GROUPROTATION> Rotating group NH2 by     107.1966431440010     
 GROUPROTATION> Rotating group CH2CH31 by    -127.7935588484012     
 GROUPROTATION> Rotating group 2CH2CH3 by     97.94378115851191     
Qu       4190 E=      -84.2764510614 steps=  260 RMS= 0.88930E-04 Markov E=    -84.09099833     t=      578.6
 GROUPROTATION> Rotating group COO by    -147.5782014885758     
 GROUPROTATION> Rotating group NH2 by     66.24285344398668     
 GROUPROTATION> Rotating group AMIDE by    -54.49241439184436     
 GROUPROTATION> Rotating group CH2CH32 by     26.39882333785953     
 GROUPROTATION> Rotating group O2CH2CH3 by    -179.7675484192287     
Qu       4191 E=      -81.9025876428 steps=  289 RMS= 0.68787E-04 Markov E=    -84.27645106     t=      578.8
 GROUPROTATION> Rotating group NH2 by     19.59199266921983     
 GROUPROTATION> Rotating group AMIDE by    -150.5733453365422     
 GROUPROTATION> Rotating group CH2CH32 by    -9.689924334272728     
 GROUPROTATION> Rotating group 2CH2CH3 by    -25.53932460001927     
Qu       4192 E=      -86.0088624138 steps=  261 RMS= 0.18299E-04 Markov E=    -84.27645106     t=      578.9
Qu       4193 E=      -86.0088624138 steps=    0 RMS= 0.18299E-04 Markov E=    -86.00886241     t=      578.9
 GROUPROTATION> Rotating group COO by     28.94129778995884     
 GROUPROTATION> Rotating group NH2 by    -45.18355402636678     
 GROUPROTATION> Rotating group AMIDE by     160.3145387610107     
 GROUPROTATION> Rotating group CH2CH31 by    -161.6741559876984     
 GROUPROTATION> Rotating group 2CH2CH3 by     119.3655257522599     
Qu       4194 E=      -80.0887418743 steps=  282 RMS= 0.74111E-04 Markov E=    -86.00886241     t=      579.1
 GROUPROTATION> Rotating group COO by     15.45652345275943     
 GROUPROTATION> Rotating group NH2 by    -146.5103851385176     
 GROUPROTATION> Rotating group AMIDE by     72.45398001117236     
 GROUPROTATION> Rotating group CH2CH32 by     10.87485419233072     
 GROUPROTATION> Rotating group O2CH2CH3 by     150.5522987952986     
Qu       4195 E=      -83.3740665658 steps=  327 RMS= 0.74990E-04 Markov E=    -86.00886241     t=      579.3
 GROUPROTATION> Rotating group COO by     90.62913331840819     
 GROUPROTATION> Rotating group NH2 by     121.6311493947247     
 GROUPROTATION> Rotating group CH2CH31 by    -176.7472511124507     
 GROUPROTATION> Rotating group CH2CH32 by    -131.0341619010270     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.37643598679485     
Qu       4196 E=      -83.4519869504 steps=  291 RMS= 0.42099E-04 Markov E=    -86.00886241     t=      579.4
 GROUPROTATION> Rotating group NH2 by     2.168699273299080     
 GROUPROTATION> Rotating group O2CH2CH3 by    -3.000317680577513     
Qu       4197 E=      -86.0088622476 steps=  191 RMS= 0.93113E-04 Markov E=    -86.00886241     t=      579.5
 GROUPROTATION> Rotating group NH2 by    -90.06443784620659     
 GROUPROTATION> Rotating group AMIDE by     75.94846769745679     
 GROUPROTATION> Rotating group CH2CH31 by     11.28814057403926     
Qu       4198 E=      -84.9569231127 steps=  261 RMS= 0.50725E-04 Markov E=    -86.00886225     t=      579.7
 GROUPROTATION> Rotating group COO by    -83.11347617472921     
 GROUPROTATION> Rotating group AMIDE by    -83.24475934013367     
Qu       4199 E=      -83.2869025216 steps=  248 RMS= 0.47389E-04 Markov E=    -84.95692311     t=      579.8
 GROUPROTATION> Rotating group COO by    -175.9893459939676     
 GROUPROTATION> Rotating group O2CH2CH3 by     73.57120344111199     
Qu       4200 E=      -84.9581749038 steps=  283 RMS= 0.52736E-04 Markov E=    -84.95692311     t=      580.0
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 CH2CH31 by    -129.8091855643391     
 GROUPROTATION> Rotating group 2CH2CH3 by     120.4618790354892     
Qu       4201 E=      -82.7629400129 steps=  243 RMS= 0.62132E-04 Markov E=    -84.95817490     t=      580.2
 GROUPROTATION> Rotating group COO by     113.2508280242347     
 GROUPROTATION> Rotating group NH2 by    -138.8591452570797     
 GROUPROTATION> Rotating group CH2CH31 by     53.31775359615481     
Qu       4202 E=      -85.0624594731 steps=  220 RMS= 0.79899E-04 Markov E=    -84.95817490     t=      580.3
 GROUPROTATION> Rotating group COO by     45.11822619878360     
 GROUPROTATION> Rotating group NH2 by    -174.0633774595014     
 GROUPROTATION> Rotating group CH2CH31 by    -16.47556601237043     
Qu       4203 E=      -86.0088623585 steps=  221 RMS= 0.47931E-04 Markov E=    -85.06245947     t=      580.4
 GROUPROTATION> Rotating group NH2 by    -101.4665023722505     
 GROUPROTATION> Rotating group CH2CH32 by     77.37015614891148     
Qu       4204 E=      -85.3833772665 steps=  225 RMS= 0.23217E-04 Markov E=    -86.00886236     t=      580.5
 GROUPROTATION> Rotating group NH2 by    -112.3309660609872     
 GROUPROTATION> Rotating group AMIDE by     103.7252889023593     
 GROUPROTATION> Rotating group CH2CH31 by     60.63878451436196     
 GROUPROTATION> Rotating group CH2CH32 by    -127.9103210709378     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.7999179762650     
 GROUPROTATION> Rotating group O2CH2CH3 by    -148.3049644363168     
Qu       4205 E=      -80.6412243214 steps=  360 RMS= 0.71083E-04 Markov E=    -86.00886236     t=      580.7
 GROUPROTATION> Rotating group COO by    -81.33330606256031     
 GROUPROTATION> Rotating group NH2 by     124.8753033811830     
 GROUPROTATION> Rotating group AMIDE by     43.65840312589746     
 GROUPROTATION> Rotating group CH2CH32 by    -158.5383593652621     
 GROUPROTATION> Rotating group 2CH2CH3 by     2.050845555446301     
Qu       4206 E=      -86.0063121247 steps=  244 RMS= 0.61092E-04 Markov E=    -86.00886236     t=      580.9
 GROUPROTATION> Rotating group COO by    -64.40782637302709     
Qu       4207 E=      -86.0063120852 steps=  213 RMS= 0.76059E-04 Markov E=    -86.00631212     t=      581.0
 GROUPROTATION> Rotating group NH2 by    -124.5565727047317     
 GROUPROTATION> Rotating group AMIDE by     173.1376097093568     
 GROUPROTATION> Rotating group CH2CH31 by     34.65715023344003     
 GROUPROTATION> Rotating group CH2CH32 by     82.98640075530639     
Qu       4208 E=      -84.2764510620 steps=  212 RMS= 0.58134E-04 Markov E=    -86.00631209     t=      581.1
 GROUPROTATION> Rotating group COO by    -60.19775843049116     
 GROUPROTATION> Rotating group NH2 by     6.330729868017446     
 GROUPROTATION> Rotating group CH2CH31 by    -101.2219588070362     
 GROUPROTATION> Rotating group CH2CH32 by     6.725898932938659     
Qu       4209 E=      -83.4334575938 steps=  215 RMS= 0.62199E-04 Markov E=    -84.27645106     t=      581.2
 GROUPROTATION> Rotating group COO by     65.78616654044204     
 GROUPROTATION> Rotating group NH2 by    -162.5931161381345     
 GROUPROTATION> Rotating group AMIDE by     81.92769269688203     
 GROUPROTATION> Rotating group CH2CH31 by     168.5931888015478     
 GROUPROTATION> Rotating group CH2CH32 by     7.166601480711421     
 GROUPROTATION> Rotating group O2CH2CH3 by     103.3907698236710     
Qu       4210 E=      -85.0363784188 steps=  286 RMS= 0.98549E-04 Markov E=    -84.27645106     t=      581.4
 GROUPROTATION> Rotating group COO by    -129.7679030214345     
 GROUPROTATION> Rotating group NH2 by     158.0040485691540     
 GROUPROTATION> Rotating group AMIDE by     106.5391532150339     
Qu       4211 E=      -81.9903096090 steps=  287 RMS= 0.67774E-04 Markov E=    -85.03637842     t=      581.6
 GROUPROTATION> Rotating group COO by    -53.49073387210675     
 GROUPROTATION> Rotating group AMIDE by    -88.91106330355181     
 GROUPROTATION> Rotating group CH2CH31 by     64.16472623901090     
Qu       4212 E=      -81.5537262044 steps=  266 RMS= 0.51117E-04 Markov E=    -85.03637842     t=      581.7
 GROUPROTATION> Rotating group COO by    -36.06199546246465     
 GROUPROTATION> Rotating group NH2 by    -148.6707369868253     
 GROUPROTATION> Rotating group AMIDE by    -101.6001796949989     
Qu       4213 E=      -81.0780310477 steps=  282 RMS= 0.54607E-04 Markov E=    -85.03637842     t=      581.9
 GROUPROTATION> Rotating group COO by     46.98139871217563     
 GROUPROTATION> Rotating group NH2 by    -135.6891441137284     
 GROUPROTATION> Rotating group CH2CH32 by     63.49860533604777     
 GROUPROTATION> Rotating group O2CH2CH3 by     155.9034596755689     
Qu       4214 E=      -85.2249194592 steps=  238 RMS= 0.57860E-04 Markov E=    -85.03637842     t=      582.0
 GROUPROTATION> Rotating group AMIDE by    -147.8573912118600     
 GROUPROTATION> Rotating group CH2CH32 by    -83.15828499930322     
 GROUPROTATION> Rotating group O2CH2CH3 by     70.27646667764705     
Qu       4215 E=      -82.1633831069 steps=  269 RMS= 0.50499E-04 Markov E=    -85.22491946     t=      582.2
 GROUPROTATION> Rotating group COO by    -32.41541369041821     
 GROUPROTATION> Rotating group NH2 by    -97.34194354193824     
 GROUPROTATION> Rotating group AMIDE by    -16.67343724119916     
 GROUPROTATION> Rotating group 2CH2CH3 by     37.51201383579669     
Qu       4216 E=      -85.7374792570 steps=  243 RMS= 0.69979E-04 Markov E=    -85.22491946     t=      582.3
 GROUPROTATION> Rotating group COO by     38.37776217052867     
 GROUPROTATION> Rotating group AMIDE by    -159.5547143639945     
 GROUPROTATION> Rotating group 2CH2CH3 by    -168.5878495514982     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.6908448899723     
Qu       4217 E=      -79.9354948039 steps=  275 RMS= 0.76523E-04 Markov E=    -85.73747926     t=      582.5
 GROUPROTATION> Rotating group COO by    -73.19339819176145     
 GROUPROTATION> Rotating group NH2 by     68.55191607866681     
 GROUPROTATION> Rotating group O2CH2CH3 by     26.89824691770752     
Qu       4218 E=      -85.2572980894 steps=  258 RMS= 0.46791E-04 Markov E=    -85.73747926     t=      582.6
 GROUPROTATION> Rotating group 2CH2CH3 by    -71.76144054817284     
Qu       4219 E=      -85.7374792923 steps=  273 RMS= 0.55389E-04 Markov E=    -85.73747926     t=      582.8
 GROUPROTATION> Rotating group COO by     24.31050013489521     
 GROUPROTATION> Rotating group NH2 by    -3.465645617573161     
 GROUPROTATION> Rotating group CH2CH32 by     115.2735103814370     
Qu       4220 E=      -83.2065541002 steps=  239 RMS= 0.65339E-04 Markov E=    -85.73747929     t=      582.9
 GROUPROTATION> Rotating group COO by    -23.02457075963035     
Qu       4221 E=      -85.7374789794 steps=  190 RMS= 0.84951E-04 Markov E=    -85.73747929     t=      583.0
 GROUPROTATION> Rotating group CH2CH31 by    -70.74664711729015     
 GROUPROTATION> Rotating group CH2CH32 by     172.0535239529501     
Qu       4222 E=      -85.4722684886 steps=  245 RMS= 0.84950E-04 Markov E=    -85.73747898     t=      583.1
 GROUPROTATION> Rotating group NH2 by    -121.6874624265792     
 GROUPROTATION> Rotating group AMIDE by     53.37075741810072     
 GROUPROTATION> Rotating group O2CH2CH3 by     90.41787606255888     
Qu       4223 E=      -84.6612830585 steps=  256 RMS= 0.59487E-04 Markov E=    -85.47226849     t=      583.3
 GROUPROTATION> Rotating group NH2 by    -10.67198331786006     
 GROUPROTATION> Rotating group CH2CH31 by     40.69606912718152     
Qu       4224 E=      -84.6612830974 steps=  231 RMS= 0.51937E-04 Markov E=    -84.66128306     t=      583.4
 GROUPROTATION> Rotating group COO by     85.39606815829363     
 GROUPROTATION> Rotating group NH2 by    -131.7136681375738     
 GROUPROTATION> Rotating group AMIDE by     171.0714453369833     
Qu       4225 E=      -85.7219499694 steps=  220 RMS= 0.87875E-04 Markov E=    -84.66128310     t=      583.5
 GROUPROTATION> Rotating group COO by     177.2059973102543     
 GROUPROTATION> Rotating group NH2 by    -103.6664993915201     
 GROUPROTATION> Rotating group CH2CH31 by    -35.30842352064956     
 GROUPROTATION> Rotating group O2CH2CH3 by     146.7563738816557     
Qu       4226 E=      -84.2841261765 steps=  232 RMS= 0.23162E-04 Markov E=    -85.72194997     t=      583.7
 GROUPROTATION> Rotating group COO by    -30.25652547171841     
 GROUPROTATION> Rotating group NH2 by     26.42353404657836     
 GROUPROTATION> Rotating group CH2CH31 by    -116.2925143060830     
 GROUPROTATION> Rotating group CH2CH32 by    -57.77981138245573     
Qu       4227 E=      -84.8668015734 steps=  254 RMS= 0.82482E-04 Markov E=    -85.72194997     t=      583.8
 GROUPROTATION> Rotating group COO by     117.6850631121491     
 GROUPROTATION> Rotating group NH2 by    -20.90185819226675     
 GROUPROTATION> Rotating group O2CH2CH3 by     85.06752486954967     
Qu       4228 E=      -85.7228438427 steps=  296 RMS= 0.88032E-04 Markov E=    -85.72194997     t=      584.0
 GROUPROTATION> Rotating group COO by     146.3216167999569     
 GROUPROTATION> Rotating group AMIDE by     30.01612480779578     
 GROUPROTATION> Rotating group CH2CH31 by    -127.2954437627727     
 GROUPROTATION> Rotating group 2CH2CH3 by    -149.7385005119347     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.96573297156450     
Qu       4229 E=      -85.0291900658 steps=  262 RMS= 0.71689E-04 Markov E=    -85.72284384     t=      584.1
 GROUPROTATION> Rotating group AMIDE by    -41.78744927645713     
 GROUPROTATION> Rotating group CH2CH31 by    -170.1661633588615     
Qu       4230 E=      -82.9209334547 steps=  254 RMS= 0.41390E-04 Markov E=    -85.02919007     t=      584.3
 GROUPROTATION> Rotating group COO by     117.2365233809296     
 GROUPROTATION> Rotating group NH2 by     153.5782927833482     
Qu       4231 E=      -83.7698512933 steps=  216 RMS= 0.81083E-04 Markov E=    -82.92093345     t=      584.4
 GROUPROTATION> Rotating group NH2 by     98.59522565986907     
 GROUPROTATION> Rotating group 2CH2CH3 by    -155.7265948550541     
Qu       4232 E=      -82.5028380004 steps=  344 RMS= 0.51535E-04 Markov E=    -83.76985129     t=      584.6
 GROUPROTATION> Rotating group COO by     74.93954327673190     
 GROUPROTATION> Rotating group NH2 by     161.8961434038613     
 GROUPROTATION> Rotating group CH2CH32 by    -53.48425442029760     
 GROUPROTATION> Rotating group 2CH2CH3 by     133.3826517542746     
 GROUPROTATION> Rotating group O2CH2CH3 by     166.9098172571951     
Qu       4233 E=      -83.6693588956 steps=  275 RMS= 0.76724E-04 Markov E=    -83.76985129     t=      584.7
 GROUPROTATION> Rotating group COO by    -107.6637880957995     
 GROUPROTATION> Rotating group 2CH2CH3 by     141.9996019228919     
Qu       4234 E=      -82.3361064568 steps=  269 RMS= 0.78221E-04 Markov E=    -83.66935890     t=      584.9
 GROUPROTATION> Rotating group COO by    -114.3428557942202     
 GROUPROTATION> Rotating group NH2 by    -125.8201875619028     
 GROUPROTATION> Rotating group 2CH2CH3 by     158.4345757621020     
Qu       4235 E=      -77.1619411044 steps=  247 RMS= 0.43610E-04 Markov E=    -82.33610646     t=      585.0
 GROUPROTATION> Rotating group NH2 by    -158.2137510368346     
 GROUPROTATION> Rotating group AMIDE by    -73.03401833848937     
 GROUPROTATION> Rotating group CH2CH31 by     177.1590698570361     
 GROUPROTATION> Rotating group O2CH2CH3 by    -23.49526329532655     
Qu       4236 E=      -80.7652470918 steps=  239 RMS= 0.31753E-04 Markov E=    -82.33610646     t=      585.2
 GROUPROTATION> Rotating group NH2 by    -134.3459227048265     
 GROUPROTATION> Rotating group AMIDE by     17.96525228509248     
 GROUPROTATION> Rotating group CH2CH31 by    -145.8970708488091     
Qu       4237 E=      -82.9125446045 steps=  254 RMS= 0.34848E-04 Markov E=    -82.33610646     t=      585.3
 GROUPROTATION> Rotating group COO by    -22.93726004491479     
 GROUPROTATION> Rotating group AMIDE by    -91.88252921083024     
 GROUPROTATION> Rotating group CH2CH31 by    -85.03468916414872     
 GROUPROTATION> Rotating group 2CH2CH3 by     165.1762654570954     
Qu       4238 E=      -72.3270560991 steps=  240 RMS= 0.76387E-04 Markov E=    -82.91254460     t=      585.4
 GROUPROTATION> Rotating group COO by     48.73554996794823     
 GROUPROTATION> Rotating group CH2CH32 by    -169.8806926437829     
 GROUPROTATION> Rotating group O2CH2CH3 by     74.41076825568670     
Qu       4239 E=      -85.9014276839 steps=  315 RMS= 0.80130E-04 Markov E=    -82.91254460     t=      585.6
Qu       4240 E=      -85.9014276839 steps=    0 RMS= 0.80130E-04 Markov E=    -85.90142768     t=      585.6
 GROUPROTATION> Rotating group COO by     34.53348526397689     
 GROUPROTATION> Rotating group AMIDE by     173.9105412890180     
 GROUPROTATION> Rotating group CH2CH31 by     166.7450048343634     
 GROUPROTATION> Rotating group CH2CH32 by    -161.1602686337576     
 GROUPROTATION> Rotating group O2CH2CH3 by    -63.56440430245131     
Qu       4241 E=      -84.3757910647 steps=  279 RMS= 0.46295E-04 Markov E=    -85.90142768     t=      585.8
 GROUPROTATION> Rotating group COO by     33.55077669935513     
 GROUPROTATION> Rotating group NH2 by    -105.2274209094949     
 GROUPROTATION> Rotating group AMIDE by     15.80777922177099     
 GROUPROTATION> Rotating group 2CH2CH3 by    -28.68788349388030     
 GROUPROTATION> Rotating group O2CH2CH3 by     44.46803324647021     
Qu       4242 E=      -85.0783210241 steps=  227 RMS= 0.61706E-04 Markov E=    -85.90142768     t=      585.9
 GROUPROTATION> Rotating group NH2 by    -136.5146811780604     
Qu       4243 E=      -85.0783210241 steps=  290 RMS= 0.62958E-04 Markov E=    -85.90142768     t=      586.1
 GROUPROTATION> Rotating group COO by     109.6150533354341     
 GROUPROTATION> Rotating group NH2 by     113.6317773016075     
 GROUPROTATION> Rotating group CH2CH31 by    -54.11138133514768     
 GROUPROTATION> Rotating group CH2CH32 by     130.2584290535156     
 GROUPROTATION> Rotating group 2CH2CH3 by    -75.39129023399761     
Qu       4244 E=      -84.5215416185 steps=  278 RMS= 0.60589E-04 Markov E=    -85.90142768     t=      586.2
 GROUPROTATION> Rotating group COO by    -44.58673138667839     
 GROUPROTATION> Rotating group 2CH2CH3 by     89.51469732550343     
Qu       4245 E=      -86.7945561954 steps=  272 RMS= 0.44440E-04 Markov E=    -85.90142768     t=      586.4
 GROUPROTATION> Rotating group AMIDE by     83.67987280420019     
 GROUPROTATION> Rotating group O2CH2CH3 by     141.5573219476588     
Qu       4246 E=      -82.2995836143 steps=  248 RMS= 0.74144E-04 Markov E=    -86.79455620     t=      586.5
 GROUPROTATION> Rotating group COO by    -41.60775275506316     
 GROUPROTATION> Rotating group NH2 by    -93.57280557854985     
 GROUPROTATION> Rotating group CH2CH31 by    -138.3541634186863     
 GROUPROTATION> Rotating group CH2CH32 by    -50.02983119987870     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.46473417887853     
Qu       4247 E=      -85.0291900662 steps=  319 RMS= 0.64446E-04 Markov E=    -86.79455620     t=      586.7
 GROUPROTATION> Rotating group COO by     21.99977324317045     
 GROUPROTATION> Rotating group AMIDE by     131.5516917575828     
 GROUPROTATION> Rotating group CH2CH31 by    -81.62865609632135     
 GROUPROTATION> Rotating group 2CH2CH3 by   -0.4940268859986263     
 GROUPROTATION> Rotating group O2CH2CH3 by     74.51460826547685     
Qu       4248 E=      -80.0035903850 steps=  271 RMS= 0.73340E-04 Markov E=    -85.02919007     t=      586.9
 GROUPROTATION> Rotating group NH2 by    -144.1262864160547     
 GROUPROTATION> Rotating group AMIDE by    -115.9143672676920     
 GROUPROTATION> Rotating group CH2CH32 by     101.9979904800138     
 GROUPROTATION> Rotating group 2CH2CH3 by    -148.7603219271411     
Qu       4249 E=      -81.6316338277 steps=  304 RMS= 0.93721E-04 Markov E=    -85.02919007     t=      587.1
 GROUPROTATION> Rotating group COO by     148.2375734941811     
 GROUPROTATION> Rotating group AMIDE by     177.0740713408819     
 GROUPROTATION> Rotating group CH2CH32 by    -25.14690395151259     
Qu       4250 E=      -82.9948190688 steps=  223 RMS= 0.88637E-04 Markov E=    -85.02919007     t=      587.2
Acceptance ratio for previous     50 steps=  0.5000  FAC=  0.9524
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group AMIDE by    -84.28717136302200     
Qu       4251 E=      -84.8427153695 steps=  238 RMS= 0.45837E-04 Markov E=    -85.02919007     t=      587.3
 GROUPROTATION> Rotating group NH2 by    -43.97538475352320     
 GROUPROTATION> Rotating group AMIDE by    -161.9606036262362     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.78095860934148     
Qu       4252 E=      -82.9927717207 steps=  269 RMS= 0.87122E-04 Markov E=    -84.84271537     t=      587.5
 GROUPROTATION> Rotating group COO by     151.6127036923529     
 GROUPROTATION> Rotating group CH2CH31 by    -178.2841064186693     
 GROUPROTATION> Rotating group 2CH2CH3 by    -128.0233116468901     
Qu       4253 E=      -78.1716920127 steps=  275 RMS= 0.82929E-04 Markov E=    -82.99277172     t=      587.6
 GROUPROTATION> Rotating group NH2 by     135.5129681145930     
Qu       4254 E=      -83.9626498364 steps=  211 RMS= 0.69735E-04 Markov E=    -82.99277172     t=      587.7
 GROUPROTATION> Rotating group COO by    -93.83691055140439     
 GROUPROTATION> Rotating group NH2 by    -86.17878690692784     
Qu       4255 E=      -82.9948190371 steps=  230 RMS= 0.38404E-04 Markov E=    -83.96264984     t=      587.9
 GROUPROTATION> Rotating group COO by    -54.67991889476662     
 GROUPROTATION> Rotating group AMIDE by     131.5063537281754     
Qu       4256 E=      -84.8448963091 steps=  216 RMS= 0.84998E-04 Markov E=    -82.99481904     t=      588.0
 GROUPROTATION> Rotating group COO by     109.8549978256342     
 GROUPROTATION> Rotating group NH2 by     45.56109748817857     
 GROUPROTATION> Rotating group AMIDE by    -112.8716215410842     
 GROUPROTATION> Rotating group CH2CH31 by     125.2177293085556     
 GROUPROTATION> Rotating group CH2CH32 by    -145.7193067209373     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.1361604121985     
Qu       4257 E=      -83.4199448657 steps=  370 RMS= 0.70053E-04 Markov E=    -84.84489631     t=      588.2
 GROUPROTATION> Rotating group COO by    -7.221881996765366     
 GROUPROTATION> Rotating group AMIDE by     116.9647388968065     
 GROUPROTATION> Rotating group CH2CH31 by     51.37609482373347     
Qu       4258 E=      -85.4026569376 steps=  234 RMS= 0.92923E-04 Markov E=    -83.41994487     t=      588.3
 GROUPROTATION> Rotating group COO by    -124.5641929593316     
 GROUPROTATION> Rotating group NH2 by     22.54605181034360     
 GROUPROTATION> Rotating group CH2CH31 by     119.4106352277514     
 GROUPROTATION> Rotating group CH2CH32 by    -170.8424582843419     
 GROUPROTATION> Rotating group 2CH2CH3 by     30.35533728213104     
Qu       4259 E=      -81.9823183229 steps=  271 RMS= 0.72240E-04 Markov E=    -85.40265694     t=      588.5
 GROUPROTATION> Rotating group COO by     107.4829939292400     
 GROUPROTATION> Rotating group NH2 by    -141.0582596462748     
 GROUPROTATION> Rotating group AMIDE by     26.21148726615747     
 GROUPROTATION> Rotating group CH2CH31 by    -161.7818511854935     
 GROUPROTATION> Rotating group CH2CH32 by     77.32177243814128     
Qu       4260 E=      -85.3536299718 steps=  234 RMS= 0.68183E-04 Markov E=    -85.40265694     t=      588.6
 GROUPROTATION> Rotating group AMIDE by     13.73800450664345     
Qu       4261 E=      -85.3536300348 steps=  212 RMS= 0.71780E-04 Markov E=    -85.35362997     t=      588.7
 GROUPROTATION> Rotating group COO by     60.57337354500930     
 GROUPROTATION> Rotating group NH2 by    -108.9055347471545     
 GROUPROTATION> Rotating group O2CH2CH3 by     168.7105033239385     
Qu       4262 E=      -84.7852001408 steps=  253 RMS= 0.62748E-04 Markov E=    -85.35363003     t=      588.9
 GROUPROTATION> Rotating group NH2 by     43.71912286334014     
 GROUPROTATION> Rotating group 2CH2CH3 by    -27.41267763901231     
Qu       4263 E=      -85.3536298307 steps=  212 RMS= 0.73947E-04 Markov E=    -85.35363003     t=      589.0
 GROUPROTATION> Rotating group NH2 by    -154.3465263956473     
Qu       4264 E=      -85.7776321392 steps=  208 RMS= 0.87786E-04 Markov E=    -85.35362983     t=      589.1
 GROUPROTATION> Rotating group COO by     157.9454095815931     
 GROUPROTATION> Rotating group CH2CH32 by    -53.61918821497596     
 GROUPROTATION> Rotating group 2CH2CH3 by     148.5834368864879     
 GROUPROTATION> Rotating group O2CH2CH3 by    -23.88043016404975     
Qu       4265 E=      -82.0225261648 steps=  224 RMS= 0.90639E-04 Markov E=    -85.77763214     t=      589.2
 GROUPROTATION> Rotating group NH2 by     119.3382787569531     
Qu       4266 E=      -85.3536298256 steps=  169 RMS= 0.97247E-04 Markov E=    -85.77763214     t=      589.3
 GROUPROTATION> Rotating group COO by    -70.73811107712801     
 GROUPROTATION> Rotating group 2CH2CH3 by    -75.23773649913265     
Qu       4267 E=      -85.4620453465 steps=  261 RMS= 0.60144E-04 Markov E=    -85.35362983     t=      589.5
 GROUPROTATION> Rotating group COO by     75.26422978436707     
 GROUPROTATION> Rotating group AMIDE by     168.3904198377943     
 GROUPROTATION> Rotating group CH2CH32 by     69.64756332652239     
Qu       4268 E=      -84.3602713064 steps=  242 RMS= 0.83153E-04 Markov E=    -85.46204535     t=      589.6
 GROUPROTATION> Rotating group NH2 by    -110.8214501229076     
 GROUPROTATION> Rotating group O2CH2CH3 by    -25.01071232058298     
Qu       4269 E=      -85.8863226993 steps=  261 RMS= 0.89672E-04 Markov E=    -85.46204535     t=      589.8
 GROUPROTATION> Rotating group COO by    -164.8414188486348     
 GROUPROTATION> Rotating group NH2 by     170.3373055329005     
 GROUPROTATION> Rotating group AMIDE by     125.6489230347183     
Qu       4270 E=      -83.7897938705 steps=  260 RMS= 0.97929E-04 Markov E=    -85.88632270     t=      589.9
 GROUPROTATION> Rotating group COO by     110.6940761665412     
 GROUPROTATION> Rotating group NH2 by     3.989374301668533     
 GROUPROTATION> Rotating group 2CH2CH3 by    -102.9174648629280     
Qu       4271 E=      -82.0225262822 steps=  264 RMS= 0.47464E-04 Markov E=    -85.88632270     t=      590.0
 GROUPROTATION> Rotating group CH2CH31 by     61.04062520016672     
Qu       4272 E=      -85.9028268328 steps=  311 RMS= 0.67075E-04 Markov E=    -85.88632270     t=      590.2
 GROUPROTATION> Rotating group NH2 by     77.01574559904969     
 GROUPROTATION> Rotating group AMIDE by     130.5118130891972     
 GROUPROTATION> Rotating group CH2CH31 by     114.7182611186419     
Qu       4273 E=      -81.6721751147 steps=  330 RMS= 0.71267E-04 Markov E=    -85.90282683     t=      590.4
 GROUPROTATION> Rotating group AMIDE by     159.4318998678447     
Qu       4274 E=      -83.7339063640 steps=  233 RMS= 0.64819E-04 Markov E=    -85.90282683     t=      590.6
 GROUPROTATION> Rotating group COO by     32.06158462698183     
 GROUPROTATION> Rotating group NH2 by     179.5260969560442     
 GROUPROTATION> Rotating group AMIDE by    -70.72147811674660     
 GROUPROTATION> Rotating group CH2CH31 by     134.8856900796633     
 GROUPROTATION> Rotating group CH2CH32 by    -103.4811027483007     
 GROUPROTATION> Rotating group 2CH2CH3 by     119.8811178608710     
Qu       4275 E=      -82.2908359225 steps=  279 RMS= 0.56159E-04 Markov E=    -83.73390636     t=      590.7
 GROUPROTATION> Rotating group NH2 by    -24.91485288613099     
 GROUPROTATION> Rotating group CH2CH31 by     27.40991137711660     
 GROUPROTATION> Rotating group 2CH2CH3 by    -59.15843397298670     
 GROUPROTATION> Rotating group O2CH2CH3 by    -10.37496842682035     
Qu       4276 E=      -82.5829030137 steps=  250 RMS= 0.56303E-04 Markov E=    -83.73390636     t=      590.9
 GROUPROTATION> Rotating group NH2 by     31.55888089631528     
 GROUPROTATION> Rotating group CH2CH31 by     122.4428709692566     
Qu       4277 E=      -81.8572027688 steps=  296 RMS= 0.55941E-04 Markov E=    -83.73390636     t=      591.0
 GROUPROTATION> Rotating group NH2 by     14.68442367114884     
 GROUPROTATION> Rotating group CH2CH32 by     173.2512562836818     
Qu       4278 E=      -84.2764439811 steps=  219 RMS= 0.40879E-04 Markov E=    -83.73390636     t=      591.2
 GROUPROTATION> Rotating group COO by     133.2079370343154     
 GROUPROTATION> Rotating group CH2CH31 by    -16.40360638858013     
Qu       4279 E=      -84.2810499130 steps=  208 RMS= 0.98746E-04 Markov E=    -84.27644398     t=      591.3
 GROUPROTATION> Rotating group COO by    -2.767396765664825     
 GROUPROTATION> Rotating group AMIDE by     116.4816495799862     
 GROUPROTATION> Rotating group CH2CH32 by    -49.78159300914825     
 GROUPROTATION> Rotating group 2CH2CH3 by    -135.1091439884389     
 GROUPROTATION> Rotating group O2CH2CH3 by    -74.86649998885174     
Qu       4280 E=      -83.6831407633 steps=  371 RMS= 0.66763E-04 Markov E=    -84.28104991     t=      591.5
Qu       4281 E=      -83.6831407633 steps=    0 RMS= 0.66763E-04 Markov E=    -83.68314076     t=      591.5
 GROUPROTATION> Rotating group NH2 by     12.70049685982471     
Qu       4282 E=      -83.6831405081 steps=  173 RMS= 0.85107E-04 Markov E=    -83.68314076     t=      591.6
 GROUPROTATION> Rotating group COO by    -42.33982652334664     
 GROUPROTATION> Rotating group NH2 by    -47.69834389699749     
 GROUPROTATION> Rotating group AMIDE by    -116.8799300562907     
 GROUPROTATION> Rotating group 2CH2CH3 by    -83.04683449848231     
 GROUPROTATION> Rotating group O2CH2CH3 by     69.68826114301332     
Qu       4283 E=      -84.2940498310 steps=  317 RMS= 0.79257E-04 Markov E=    -83.68314051     t=      591.8
 GROUPROTATION> Rotating group COO by    -88.20375705421266     
 GROUPROTATION> Rotating group NH2 by     64.36425034996620     
 GROUPROTATION> Rotating group O2CH2CH3 by     78.19273036552713     
Qu       4284 E=      -84.2940498311 steps=  342 RMS= 0.89775E-04 Markov E=    -84.29404983     t=      592.0
 GROUPROTATION> Rotating group COO by    -36.74687219058180     
 GROUPROTATION> Rotating group NH2 by     157.0239211029346     
 GROUPROTATION> Rotating group AMIDE by    -3.881623309662690     
 GROUPROTATION> Rotating group CH2CH32 by     90.75310118405891     
 GROUPROTATION> Rotating group 2CH2CH3 by     65.42247842618025     
 GROUPROTATION> Rotating group O2CH2CH3 by    -135.6656499755100     
Qu       4285 E=      -83.4385966738 steps=  279 RMS= 0.55780E-04 Markov E=    -84.29404983     t=      592.2
 GROUPROTATION> Rotating group COO by    -127.6577478148365     
 GROUPROTATION> Rotating group NH2 by    -91.06941080493780     
 GROUPROTATION> Rotating group CH2CH31 by     104.9364573838494     
 GROUPROTATION> Rotating group 2CH2CH3 by    -46.83071303033693     
Qu       4286 E=      -84.3782977689 steps=  216 RMS= 0.90853E-04 Markov E=    -83.43859667     t=      592.3
 GROUPROTATION> Rotating group COO by     13.58198133199451     
 GROUPROTATION> Rotating group NH2 by    -85.79336536465966     
 GROUPROTATION> Rotating group AMIDE by    -27.57332739376680     
 GROUPROTATION> Rotating group CH2CH31 by    -89.03506334072154     
 GROUPROTATION> Rotating group O2CH2CH3 by    -84.66105858471072     
Qu       4287 E=      -81.5053271030 steps=  301 RMS= 0.63969E-04 Markov E=    -84.37829777     t=      592.5
 GROUPROTATION> Rotating group COO by     44.74245691818240     
 GROUPROTATION> Rotating group AMIDE by    -99.76588168560900     
 GROUPROTATION> Rotating group CH2CH32 by    -128.4468432084338     
 GROUPROTATION> Rotating group O2CH2CH3 by     85.36884406292334     
Qu       4288 E=      -83.0992993967 steps=  258 RMS= 0.69036E-04 Markov E=    -84.37829777     t=      592.6
 GROUPROTATION> Rotating group COO by    -100.5561865093147     
 GROUPROTATION> Rotating group CH2CH31 by    -133.8426658426892     
 GROUPROTATION> Rotating group CH2CH32 by     5.047015877355001     
Qu       4289 E=      -83.6039639452 steps=  243 RMS= 0.62709E-04 Markov E=    -84.37829777     t=      592.7
 GROUPROTATION> Rotating group NH2 by    -76.72753272755919     
 GROUPROTATION> Rotating group CH2CH32 by    -21.46531911754105     
Qu       4290 E=      -82.6696709338 steps=  214 RMS= 0.36924E-04 Markov E=    -83.60396395     t=      592.9
 GROUPROTATION> Rotating group COO by    -164.7098945372149     
 GROUPROTATION> Rotating group NH2 by     88.92832384073377     
 GROUPROTATION> Rotating group AMIDE by    -90.11432089319270     
 GROUPROTATION> Rotating group CH2CH31 by     30.17840032347703     
 GROUPROTATION> Rotating group CH2CH32 by    -10.89718062979816     
 GROUPROTATION> Rotating group 2CH2CH3 by    -166.3902756294080     
 GROUPROTATION> Rotating group O2CH2CH3 by    -87.85717719703678     
Qu       4291 E=      -81.5088781302 steps=  418 RMS= 0.97816E-04 Markov E=    -83.60396395     t=      593.1
 GROUPROTATION> Rotating group COO by     178.4381757982631     
 GROUPROTATION> Rotating group NH2 by     32.69162402195049     
 GROUPROTATION> Rotating group CH2CH32 by     168.9149311347569     
 GROUPROTATION> Rotating group 2CH2CH3 by     21.30726648200808     
Qu       4292 E=      -83.7339064256 steps=  225 RMS= 0.54662E-04 Markov E=    -83.60396395     t=      593.2
 GROUPROTATION> Rotating group COO by     167.2275701104360     
 GROUPROTATION> Rotating group CH2CH32 by    -162.1039544860045     
Qu       4293 E=      -83.6039639149 steps=  218 RMS= 0.48072E-04 Markov E=    -83.73390643     t=      593.4
 GROUPROTATION> Rotating group COO by     31.60779604788484     
 GROUPROTATION> Rotating group NH2 by     106.8781629880874     
 GROUPROTATION> Rotating group AMIDE by     128.4536840056439     
 GROUPROTATION> Rotating group CH2CH32 by    -156.6808355016235     
Qu       4294 E=      -86.1341288874 steps=  236 RMS= 0.68405E-04 Markov E=    -83.60396391     t=      593.5
 GROUPROTATION> Rotating group NH2 by     134.1857178122990     
 GROUPROTATION> Rotating group CH2CH31 by     66.17498846857902     
Qu       4295 E=      -85.9607387351 steps=  262 RMS= 0.78046E-04 Markov E=    -86.13412889     t=      593.6
 GROUPROTATION> Rotating group NH2 by     127.8832479038958     
 GROUPROTATION> Rotating group O2CH2CH3 by    -150.1994551635232     
Qu       4296 E=      -85.0627125080 steps=  216 RMS= 0.66229E-04 Markov E=    -85.96073874     t=      593.7
 GROUPROTATION> Rotating group NH2 by     109.9983330677909     
 GROUPROTATION> Rotating group AMIDE by    -131.9364399705134     
Qu       4297 E=      -81.9951889743 steps=  247 RMS= 0.72335E-04 Markov E=    -85.06271251     t=      593.9
 GROUPROTATION> Rotating group CH2CH31 by     115.9367074315337     
Qu       4298 E=      -84.6743144675 steps=  205 RMS= 0.59133E-04 Markov E=    -85.06271251     t=      594.0
 GROUPROTATION> Rotating group CH2CH31 by     86.82356545568432     
 GROUPROTATION> Rotating group CH2CH32 by     157.5365098233517     
Qu       4299 E=      -82.6841956844 steps=  211 RMS= 0.99689E-04 Markov E=    -84.67431447     t=      594.1
 GROUPROTATION> Rotating group COO by    -83.27151722855346     
 GROUPROTATION> Rotating group AMIDE by    -61.93390254782342     
 GROUPROTATION> Rotating group CH2CH32 by     12.41549164768356     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.096012544871281     
Qu       4300 E=      -82.6841958435 steps=  238 RMS= 0.95307E-04 Markov E=    -82.68419568     t=      594.3
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     67.14107224459575     
 GROUPROTATION> Rotating group NH2 by    -126.1128290889160     
 GROUPROTATION> Rotating group AMIDE by    -91.03954680557979     
 GROUPROTATION> Rotating group CH2CH32 by    0.8099573579706432     
Qu       4301 E=      -78.6981603587 steps=  217 RMS= 0.95408E-04 Markov E=    -82.68419584     t=      594.4
 GROUPROTATION> Rotating group NH2 by     142.5089219975115     
 GROUPROTATION> Rotating group CH2CH31 by    -154.9506713437555     
 GROUPROTATION> Rotating group CH2CH32 by    -47.57717029175895     
 GROUPROTATION> Rotating group O2CH2CH3 by     33.68208528782844     
Qu       4302 E=      -83.6701671330 steps=  270 RMS= 0.69456E-04 Markov E=    -82.68419584     t=      594.6
 GROUPROTATION> Rotating group COO by    -172.8737614098480     
 GROUPROTATION> Rotating group AMIDE by     70.23010556658600     
 GROUPROTATION> Rotating group CH2CH31 by    -60.83311433764005     
 GROUPROTATION> Rotating group 2CH2CH3 by     110.7234446003927     
Qu       4303 E=      -82.4828925704 steps=  251 RMS= 0.47540E-04 Markov E=    -83.67016713     t=      594.7
 GROUPROTATION> Rotating group COO by    -166.1259797882638     
 GROUPROTATION> Rotating group NH2 by    -153.6995443517282     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.5411660373502     
Qu       4304 E=      -78.3999470841 steps=  221 RMS= 0.57393E-04 Markov E=    -82.48289257     t=      594.8
 GROUPROTATION> Rotating group COO by    -28.28473048889226     
 GROUPROTATION> Rotating group NH2 by     99.77821413859114     
 GROUPROTATION> Rotating group AMIDE by     79.24301234123359     
Qu       4305 E=      -81.9137097259 steps=  247 RMS= 0.50292E-04 Markov E=    -82.48289257     t=      595.0
 GROUPROTATION> Rotating group AMIDE by     83.89395496391566     
Qu       4306 E=      -82.4828925691 steps=  253 RMS= 0.71629E-04 Markov E=    -82.48289257     t=      595.1
 GROUPROTATION> Rotating group COO by    -89.11894528251767     
 GROUPROTATION> Rotating group NH2 by     131.2535153178546     
 GROUPROTATION> Rotating group AMIDE by     133.5507254842744     
 GROUPROTATION> Rotating group CH2CH32 by     166.8659844778325     
 GROUPROTATION> Rotating group O2CH2CH3 by     51.54449763507137     
Qu       4307 E=      -82.7836069420 steps=  267 RMS= 0.51525E-04 Markov E=    -82.48289257     t=      595.3
 GROUPROTATION> Rotating group NH2 by    -90.07327804766305     
 GROUPROTATION> Rotating group AMIDE by    -168.3847074217737     
 GROUPROTATION> Rotating group CH2CH31 by     158.3249549673048     
 GROUPROTATION> Rotating group CH2CH32 by    -120.5794479230595     
Qu       4308 E=      -85.7698150580 steps=  239 RMS= 0.76939E-04 Markov E=    -82.78360694     t=      595.4
 GROUPROTATION> Rotating group NH2 by    -63.56995549182125     
 GROUPROTATION> Rotating group CH2CH32 by     125.4732807971260     
 GROUPROTATION> Rotating group O2CH2CH3 by    -33.39327408330515     
Qu       4309 E=      -83.8037875236 steps=  267 RMS= 0.84102E-04 Markov E=    -85.76981506     t=      595.5
 GROUPROTATION> Rotating group COO by    -137.8087814962108     
 GROUPROTATION> Rotating group NH2 by    -82.39624839743165     
 GROUPROTATION> Rotating group AMIDE by    -77.91269988035170     
 GROUPROTATION> Rotating group CH2CH32 by    -12.88138893088597     
 GROUPROTATION> Rotating group O2CH2CH3 by     18.83975641101598     
Qu       4310 E=      -86.3006523824 steps=  247 RMS= 0.56222E-04 Markov E=    -85.76981506     t=      595.7
 GROUPROTATION> Rotating group COO by    -121.7485254975854     
 GROUPROTATION> Rotating group NH2 by    -60.14646877808045     
 GROUPROTATION> Rotating group CH2CH32 by     14.49540109903038     
Qu       4311 E=      -86.3034003324 steps=  221 RMS= 0.73131E-04 Markov E=    -86.30065238     t=      595.8
 GROUPROTATION> Rotating group COO by     10.25185884515884     
 GROUPROTATION> Rotating group AMIDE by    -65.42633107416184     
Qu       4312 E=      -86.3034004730 steps=  243 RMS= 0.67549E-04 Markov E=    -86.30340033     t=      595.9
 GROUPROTATION> Rotating group COO by    -2.571689650418190     
 GROUPROTATION> Rotating group CH2CH31 by     145.4894282802307     
 GROUPROTATION> Rotating group CH2CH32 by     3.589492928198989     
Qu       4313 E=      -84.3701973130 steps=  213 RMS= 0.83609E-04 Markov E=    -86.30340047     t=      596.1
 GROUPROTATION> Rotating group NH2 by     89.11234781526557     
 GROUPROTATION> Rotating group CH2CH31 by    -46.03151430478344     
 GROUPROTATION> Rotating group 2CH2CH3 by    -170.8557841858837     
Qu       4314 E=      -83.1293147717 steps=  345 RMS= 0.80902E-04 Markov E=    -86.30340047     t=      596.3
 GROUPROTATION> Rotating group NH2 by     60.31460523261715     
 GROUPROTATION> Rotating group AMIDE by     59.53495934349945     
Qu       4315 E=      -83.1293147613 steps=  241 RMS= 0.79767E-04 Markov E=    -83.12931477     t=      596.4
 GROUPROTATION> Rotating group COO by     46.25947832526345     
 GROUPROTATION> Rotating group AMIDE by    -77.37964663348473     
 GROUPROTATION> Rotating group CH2CH32 by     98.34496183013560     
Qu       4316 E=      -81.0452957460 steps=  243 RMS= 0.90704E-04 Markov E=    -83.12931476     t=      596.5
 GROUPROTATION> Rotating group NH2 by    -49.73435134149254     
 GROUPROTATION> Rotating group AMIDE by    -82.11937198371632     
 GROUPROTATION> Rotating group CH2CH31 by     30.73809376244174     
 GROUPROTATION> Rotating group CH2CH32 by    -106.6431238526883     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.21201165708821     
 GROUPROTATION> Rotating group O2CH2CH3 by    -40.78268948447258     
Qu       4317 E=      -86.0559150668 steps=  252 RMS= 0.44043E-04 Markov E=    -83.12931476     t=      596.7
 GROUPROTATION> Rotating group COO by    -158.6299158711044     
 GROUPROTATION> Rotating group NH2 by     78.30990980056183     
 GROUPROTATION> Rotating group AMIDE by     8.047071297998265     
 GROUPROTATION> Rotating group CH2CH31 by     12.28376874641290     
Qu       4318 E=      -85.1191053329 steps=  204 RMS= 0.78228E-04 Markov E=    -86.05591507     t=      596.8
 GROUPROTATION> Rotating group NH2 by    -124.9761378336614     
 GROUPROTATION> Rotating group 2CH2CH3 by     128.4580801164515     
Qu       4319 E=      -83.6831407002 steps=  231 RMS= 0.98999E-04 Markov E=    -85.11910533     t=      596.9
 GROUPROTATION> Rotating group NH2 by    -50.24806179931451     
Qu       4320 E=      -83.6831406825 steps=  187 RMS= 0.84074E-04 Markov E=    -83.68314070     t=      597.0
 GROUPROTATION> Rotating group CH2CH31 by     8.292126725136830     
 GROUPROTATION> Rotating group CH2CH32 by     40.59477302576799     
 GROUPROTATION> Rotating group O2CH2CH3 by     100.2504397791290     
Qu       4321 E=      -83.6094766980 steps=  346 RMS= 0.43055E-04 Markov E=    -83.68314068     t=      597.2
 GROUPROTATION> Rotating group NH2 by    -57.71422844192394     
 GROUPROTATION> Rotating group AMIDE by     178.2035870985409     
 GROUPROTATION> Rotating group CH2CH32 by     41.51998062317488     
Qu       4322 E=      -81.6771903273 steps=  219 RMS= 0.68224E-04 Markov E=    -83.60947670     t=      597.3
 GROUPROTATION> Rotating group NH2 by    -162.3256148230236     
 GROUPROTATION> Rotating group CH2CH31 by    -26.09681967057481     
 GROUPROTATION> Rotating group CH2CH32 by    -144.7993893797804     
 GROUPROTATION> Rotating group O2CH2CH3 by     122.3172032376652     
Qu       4323 E=      -78.1845490688 steps=  235 RMS= 0.50956E-04 Markov E=    -81.67719033     t=      597.5
 GROUPROTATION> Rotating group COO by     58.71988691443048     
 GROUPROTATION> Rotating group NH2 by    -22.32102638843195     
 GROUPROTATION> Rotating group CH2CH31 by     94.52331147196044     
Qu       4324 E=      -80.1964907820 steps=  237 RMS= 0.54364E-04 Markov E=    -81.67719033     t=      597.6
 GROUPROTATION> Rotating group CH2CH31 by    -133.8623566630462     
 GROUPROTATION> Rotating group O2CH2CH3 by     29.14760079159549     
Qu       4325 E=      -79.8085007081 steps=  224 RMS= 0.73557E-04 Markov E=    -81.67719033     t=      597.7
 GROUPROTATION> Rotating group COO by    -145.3144473303392     
Qu       4326 E=      -81.6754361987 steps=  204 RMS= 0.65894E-04 Markov E=    -81.67719033     t=      597.8
 GROUPROTATION> Rotating group COO by    -95.64044927743376     
 GROUPROTATION> Rotating group NH2 by    -174.3031523568010     
 GROUPROTATION> Rotating group AMIDE by     16.81834207402209     
 GROUPROTATION> Rotating group CH2CH31 by     28.17752124140606     
Qu       4327 E=      -80.7491441397 steps=  243 RMS= 0.80792E-04 Markov E=    -81.67543620     t=      598.0
 GROUPROTATION> Rotating group NH2 by     40.30755474214685     
 GROUPROTATION> Rotating group AMIDE by    -14.33385404201292     
 GROUPROTATION> Rotating group CH2CH32 by     14.06465374004870     
Qu       4328 E=      -81.6754361015 steps=  210 RMS= 0.82795E-04 Markov E=    -81.67543620     t=      598.1
 GROUPROTATION> Rotating group NH2 by    -56.27816468789638     
 GROUPROTATION> Rotating group CH2CH31 by     164.6915278503972     
Qu       4329 E=      -80.1961680950 steps=  195 RMS= 0.76030E-04 Markov E=    -81.67543610     t=      598.2
 GROUPROTATION> Rotating group 2CH2CH3 by    -59.67036349753761     
Qu       4330 E=      -81.6754362059 steps=  273 RMS= 0.99835E-04 Markov E=    -81.67543610     t=      598.4
 GROUPROTATION> Rotating group 2CH2CH3 by    -15.42624894264292     
Qu       4331 E=      -81.6754361220 steps=  206 RMS= 0.50653E-04 Markov E=    -81.67543621     t=      598.5
 GROUPROTATION> Rotating group COO by    -172.0723076649763     
 GROUPROTATION> Rotating group NH2 by     89.09347692844926     
 GROUPROTATION> Rotating group CH2CH31 by     144.5810792462945     
Qu       4332 E=      -80.0322851065 steps=  193 RMS= 0.67451E-04 Markov E=    -81.67543612     t=      598.6
 GROUPROTATION> Rotating group COO by    -57.39612637236036     
 GROUPROTATION> Rotating group NH2 by    -155.9239233936060     
 GROUPROTATION> Rotating group AMIDE by     116.8658562345794     
 GROUPROTATION> Rotating group CH2CH31 by    -116.8496840661301     
 GROUPROTATION> Rotating group 2CH2CH3 by    -161.3815226239842     
Qu       4333 E=      -84.6988880863 steps=  345 RMS= 0.77840E-04 Markov E=    -81.67543612     t=      598.8
 GROUPROTATION> Rotating group NH2 by     151.6336845922634     
 GROUPROTATION> Rotating group CH2CH32 by     153.5195217381987     
 GROUPROTATION> Rotating group 2CH2CH3 by     143.4814970604962     
 GROUPROTATION> Rotating group O2CH2CH3 by     166.8403493441302     
Qu       4334 E=      -77.8508253721 steps=  235 RMS= 0.87308E-04 Markov E=    -84.69888809     t=      598.9
 GROUPROTATION> Rotating group COO by    -115.2047988728271     
 GROUPROTATION> Rotating group NH2 by     14.81999640777913     
 GROUPROTATION> Rotating group CH2CH32 by    -172.2125024870694     
 GROUPROTATION> Rotating group O2CH2CH3 by     12.18786745864202     
Qu       4335 E=      -84.8668015741 steps=  239 RMS= 0.71824E-04 Markov E=    -84.69888809     t=      599.0
 GROUPROTATION> Rotating group COO by     52.94167307933745     
 GROUPROTATION> Rotating group CH2CH31 by     63.30050125550877     
 GROUPROTATION> Rotating group CH2CH32 by     109.0623848949890     
 GROUPROTATION> Rotating group 2CH2CH3 by     44.95600591009900     
Qu       4336 E=      -83.8207932409 steps=  299 RMS= 0.96127E-04 Markov E=    -84.86680157     t=      599.2
 GROUPROTATION> Rotating group NH2 by    -101.9557969323841     
 GROUPROTATION> Rotating group CH2CH31 by    -122.6160392324737     
 GROUPROTATION> Rotating group CH2CH32 by     154.1887886712763     
Qu       4337 E=      -84.5973826731 steps=  221 RMS= 0.42188E-04 Markov E=    -84.86680157     t=      599.3
 GROUPROTATION> Rotating group NH2 by    -166.5342623591144     
 GROUPROTATION> Rotating group 2CH2CH3 by     136.3531828347033     
 GROUPROTATION> Rotating group O2CH2CH3 by    -130.2421658863722     
Qu       4338 E=      -83.9137117017 steps=  337 RMS= 0.55081E-04 Markov E=    -84.59738267     t=      599.5
 GROUPROTATION> Rotating group COO by    -148.2249379765471     
 GROUPROTATION> Rotating group AMIDE by     78.98258430059191     
 GROUPROTATION> Rotating group CH2CH31 by    -155.2126906090355     
 GROUPROTATION> Rotating group 2CH2CH3 by    -78.21351092207017     
Qu       4339 E=      -84.2520949648 steps=  262 RMS= 0.32042E-04 Markov E=    -83.91371170     t=      599.7
 GROUPROTATION> Rotating group COO by    -151.1685348974812     
 GROUPROTATION> Rotating group NH2 by    -58.14309681683616     
 GROUPROTATION> Rotating group 2CH2CH3 by    -30.65748777269500     
Qu       4340 E=      -84.2502095145 steps=  220 RMS= 0.94181E-04 Markov E=    -84.25209496     t=      599.8
 GROUPROTATION> Rotating group NH2 by     24.88663723567687     
 GROUPROTATION> Rotating group AMIDE by    -159.2084460157014     
 GROUPROTATION> Rotating group 2CH2CH3 by     75.55449046150953     
Qu       4341 E=      -84.8392292340 steps=  232 RMS= 0.73095E-04 Markov E=    -84.25020951     t=      599.9
 GROUPROTATION> Rotating group COO by    -146.5954892569405     
 GROUPROTATION> Rotating group NH2 by    -49.45232092237211     
 GROUPROTATION> Rotating group 2CH2CH3 by     144.6411035323758     
Qu       4342 E=      -83.5688286176 steps=  372 RMS= 0.99159E-04 Markov E=    -84.83922923     t=      600.2
 GROUPROTATION> Rotating group COO by    -52.43797768267326     
 GROUPROTATION> Rotating group NH2 by    -54.80048693296454     
 GROUPROTATION> Rotating group AMIDE by     94.05229050282900     
 GROUPROTATION> Rotating group CH2CH31 by     122.6195326690576     
Qu       4343 E=      -82.8922338625 steps=  281 RMS= 0.51324E-04 Markov E=    -84.83922923     t=      600.3
 GROUPROTATION> Rotating group COO by     60.82481665155716     
 GROUPROTATION> Rotating group AMIDE by    -62.15369910108284     
 GROUPROTATION> Rotating group CH2CH31 by     142.5459899042232     
Qu       4344 E=      -83.8720627227 steps=  238 RMS= 0.78793E-04 Markov E=    -84.83922923     t=      600.4
Qu       4345 E=      -84.8392292340 steps=    0 RMS= 0.73095E-04 Markov E=    -84.83922923     t=      600.4
 GROUPROTATION> Rotating group COO by    -108.5908463064410     
 GROUPROTATION> Rotating group NH2 by    -14.18492376306264     
Qu       4346 E=      -84.8425074373 steps=  227 RMS= 0.42552E-04 Markov E=    -84.83922923     t=      600.6
 GROUPROTATION> Rotating group COO by    -133.1889307812801     
 GROUPROTATION> Rotating group NH2 by     3.529576510962347     
 GROUPROTATION> Rotating group CH2CH31 by    -69.93102926799375     
 GROUPROTATION> Rotating group 2CH2CH3 by    -49.37470621910441     
 GROUPROTATION> Rotating group O2CH2CH3 by    -39.24893465781047     
Qu       4347 E=      -85.6748800883 steps=  245 RMS= 0.46292E-04 Markov E=    -84.84250744     t=      600.7
 GROUPROTATION> Rotating group 2CH2CH3 by     80.71238139269597     
Qu       4348 E=      -84.0447948898 steps=  244 RMS= 0.38387E-04 Markov E=    -85.67488009     t=      600.9
 GROUPROTATION> Rotating group COO by    -37.34961993288940     
 GROUPROTATION> Rotating group NH2 by     90.73966638533432     
 GROUPROTATION> Rotating group AMIDE by     159.6161763701654     
 GROUPROTATION> Rotating group CH2CH32 by     134.2786176095932     
Qu       4349 E=      -83.3286537618 steps=  279 RMS= 0.94311E-04 Markov E=    -84.04479489     t=      601.0
 GROUPROTATION> Rotating group COO by     141.1144030188879     
 GROUPROTATION> Rotating group CH2CH31 by     111.1608162493464     
 GROUPROTATION> Rotating group CH2CH32 by     138.1875113939947     
Qu       4350 E=      -86.7563902237 steps=  256 RMS= 0.57222E-04 Markov E=    -84.04479489     t=      601.2
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group AMIDE by    -106.1104505355599     
 GROUPROTATION> Rotating group 2CH2CH3 by    -35.28259098698995     
 GROUPROTATION> Rotating group O2CH2CH3 by     6.047796869270776     
Qu       4351 E=      -84.6209928126 steps=  243 RMS= 0.35114E-04 Markov E=    -86.75639022     t=      601.3
 GROUPROTATION> Rotating group COO by     131.4730603772625     
 GROUPROTATION> Rotating group AMIDE by    -14.93377817442952     
 GROUPROTATION> Rotating group CH2CH32 by     151.8868838805545     
 GROUPROTATION> Rotating group O2CH2CH3 by     11.03103476811735     
Qu       4352 E=      -84.2502095157 steps=  226 RMS= 0.56008E-04 Markov E=    -84.62099281     t=      601.4
 GROUPROTATION> Rotating group COO by    -97.86978249342309     
 GROUPROTATION> Rotating group CH2CH31 by    -176.4875041697990     
 GROUPROTATION> Rotating group CH2CH32 by     170.8112066978404     
Qu       4353 E=      -83.2028141008 steps=  253 RMS= 0.93440E-04 Markov E=    -84.25020952     t=      601.6
 GROUPROTATION> Rotating group 2CH2CH3 by     89.79084441610577     
 GROUPROTATION> Rotating group O2CH2CH3 by    -35.32286135057475     
Qu       4354 E=      -83.2028141331 steps=  264 RMS= 0.77793E-04 Markov E=    -83.20281410     t=      601.7
 GROUPROTATION> Rotating group COO by    -157.5834330285266     
 GROUPROTATION> Rotating group NH2 by    -115.8358312025537     
 GROUPROTATION> Rotating group AMIDE by     84.78424317881952     
 GROUPROTATION> Rotating group 2CH2CH3 by    -173.1009286395191     
Qu       4355 E=      -83.4093744361 steps=  329 RMS= 0.88291E-04 Markov E=    -83.20281413     t=      601.9
 GROUPROTATION> Rotating group COO by     5.069645387512107     
 GROUPROTATION> Rotating group NH2 by     93.88740654896534     
 GROUPROTATION> Rotating group CH2CH31 by    -37.00609300932032     
 GROUPROTATION> Rotating group CH2CH32 by    -175.4287567967970     
Qu       4356 E=      -85.1006052827 steps=  238 RMS= 0.75369E-04 Markov E=    -83.40937444     t=      602.0
 GROUPROTATION> Rotating group COO by     114.7956747513148     
 GROUPROTATION> Rotating group CH2CH32 by     1.614719497337012     
Qu       4357 E=      -85.1003763814 steps=  215 RMS= 0.85574E-04 Markov E=    -85.10060528     t=      602.2
 GROUPROTATION> Rotating group COO by     88.32191577089711     
 GROUPROTATION> Rotating group AMIDE by    -103.7199312009866     
Qu       4358 E=      -87.0403444590 steps=  299 RMS= 0.55541E-04 Markov E=    -85.10037638     t=      602.3
 GROUPROTATION> Rotating group 2CH2CH3 by    -143.3370877422816     
 GROUPROTATION> Rotating group O2CH2CH3 by    -79.55341392303639     
Qu       4359 E=      -77.4683696023 steps=  226 RMS= 0.68543E-04 Markov E=    -87.04034446     t=      602.5
 GROUPROTATION> Rotating group COO by    -91.27554914844124     
 GROUPROTATION> Rotating group NH2 by     171.9080229266177     
 GROUPROTATION> Rotating group AMIDE by    -161.0764818150874     
 GROUPROTATION> Rotating group CH2CH31 by     30.25572305595524     
 GROUPROTATION> Rotating group CH2CH32 by    -124.4640544230101     
Qu       4360 E=      -81.6698934888 steps=  241 RMS= 0.28134E-04 Markov E=    -87.04034446     t=      602.6
 GROUPROTATION> Rotating group CH2CH32 by     133.5150006863100     
 GROUPROTATION> Rotating group 2CH2CH3 by     133.1353610916831     
Qu       4361 E=      -85.3746140506 steps=  257 RMS= 0.63805E-04 Markov E=    -87.04034446     t=      602.7
 GROUPROTATION> Rotating group O2CH2CH3 by     85.08259859140868     
Qu       4362 E=      -85.2605273806 steps=  245 RMS= 0.86536E-04 Markov E=    -87.04034446     t=      602.9
 GROUPROTATION> Rotating group COO by     124.5100887069433     
 GROUPROTATION> Rotating group AMIDE by     96.31572065356983     
 GROUPROTATION> Rotating group O2CH2CH3 by     146.1587525084416     
Qu       4363 E=      -81.9714289659 steps=  317 RMS= 0.67576E-04 Markov E=    -87.04034446     t=      603.1
 GROUPROTATION> Rotating group NH2 by    -31.66519699679073     
 GROUPROTATION> Rotating group CH2CH31 by    -40.92199900794507     
 GROUPROTATION> Rotating group CH2CH32 by     140.5344451070891     
Qu       4364 E=      -86.3034004732 steps=  231 RMS= 0.54076E-04 Markov E=    -87.04034446     t=      603.2
 GROUPROTATION> Rotating group COO by     132.5747461501037     
 GROUPROTATION> Rotating group CH2CH31 by     130.0217411361654     
 GROUPROTATION> Rotating group 2CH2CH3 by     17.00121577053994     
Qu       4365 E=      -86.4449956663 steps=  225 RMS= 0.90106E-04 Markov E=    -87.04034446     t=      603.3
 GROUPROTATION> Rotating group CH2CH32 by     115.7089701321994     
Qu       4366 E=      -86.3034004344 steps=  205 RMS= 0.41169E-04 Markov E=    -87.04034446     t=      603.4
 GROUPROTATION> Rotating group COO by     69.61286760884772     
 GROUPROTATION> Rotating group NH2 by    -56.16305469529836     
Qu       4367 E=      -86.3034001916 steps=  222 RMS= 0.65321E-04 Markov E=    -86.30340043     t=      603.5
 GROUPROTATION> Rotating group AMIDE by     96.22998250959988     
 GROUPROTATION> Rotating group 2CH2CH3 by     13.68223468310833     
Qu       4368 E=      -86.3034004733 steps=  294 RMS= 0.45385E-04 Markov E=    -86.30340019     t=      603.7
 GROUPROTATION> Rotating group COO by     61.15397323352811     
 GROUPROTATION> Rotating group CH2CH32 by    -44.39825987590045     
Qu       4369 E=      -86.3034004734 steps=  237 RMS= 0.34989E-04 Markov E=    -86.30340047     t=      603.8
 GROUPROTATION> Rotating group COO by    -133.3817903307564     
 GROUPROTATION> Rotating group NH2 by     88.92758287378037     
 GROUPROTATION> Rotating group CH2CH31 by    -118.2589968179547     
 GROUPROTATION> Rotating group O2CH2CH3 by     43.56172120159797     
Qu       4370 E=      -85.3272292066 steps=  249 RMS= 0.66800E-04 Markov E=    -86.30340047     t=      604.0
 GROUPROTATION> Rotating group COO by    -119.7902625143227     
 GROUPROTATION> Rotating group CH2CH31 by    -13.13205200024013     
 GROUPROTATION> Rotating group CH2CH32 by     37.45332700806179     
Qu       4371 E=      -85.3273034090 steps=  230 RMS= 0.74004E-04 Markov E=    -85.32722921     t=      604.1
 GROUPROTATION> Rotating group COO by     155.2696030372826     
 GROUPROTATION> Rotating group NH2 by     104.5138194105262     
 GROUPROTATION> Rotating group AMIDE by     96.54839404434001     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.0959540804700     
Qu       4372 E=      -83.4199448651 steps=  275 RMS= 0.82917E-04 Markov E=    -85.32730341     t=      604.3
 GROUPROTATION> Rotating group O2CH2CH3 by    -122.1048341636112     
Qu       4373 E=      -82.6696709621 steps=  247 RMS= 0.49369E-04 Markov E=    -83.41994487     t=      604.4
 GROUPROTATION> Rotating group COO by    -28.23562958438818     
 GROUPROTATION> Rotating group NH2 by     6.720586172418264     
 GROUPROTATION> Rotating group CH2CH31 by     65.95902746795225     
 GROUPROTATION> Rotating group CH2CH32 by    -30.86937459071188     
 GROUPROTATION> Rotating group O2CH2CH3 by     4.698500630422719     
Qu       4374 E=      -83.4093744351 steps=  241 RMS= 0.88905E-04 Markov E=    -82.66967096     t=      604.5
 GROUPROTATION> Rotating group COO by     127.0430730952883     
 GROUPROTATION> Rotating group NH2 by    -3.229726304509366     
 GROUPROTATION> Rotating group CH2CH32 by    -101.3435994528472     
 GROUPROTATION> Rotating group 2CH2CH3 by     137.6036875290636     
Qu       4375 E=      -82.1833934021 steps=  315 RMS= 0.71630E-04 Markov E=    -83.40937444     t=      604.7
 GROUPROTATION> Rotating group COO by     69.47934071806374     
 GROUPROTATION> Rotating group AMIDE by     141.8548675563163     
 GROUPROTATION> Rotating group CH2CH31 by    -40.39816014153030     
 GROUPROTATION> Rotating group 2CH2CH3 by     42.05475506806072     
Qu       4376 E=      -85.2548008183 steps=  249 RMS= 0.24499E-04 Markov E=    -83.40937444     t=      604.9
 GROUPROTATION> Rotating group COO by     15.96905644394294     
 GROUPROTATION> Rotating group 2CH2CH3 by     116.6156775599298     
Qu       4377 E=      -84.4371204764 steps=  262 RMS= 0.67432E-04 Markov E=    -85.25480082     t=      605.0
 GROUPROTATION> Rotating group COO by     54.76640012310684     
 GROUPROTATION> Rotating group NH2 by    -52.86534636722040     
 GROUPROTATION> Rotating group CH2CH31 by    -122.8846841922600     
 GROUPROTATION> Rotating group CH2CH32 by    -105.9926427969153     
 GROUPROTATION> Rotating group 2CH2CH3 by    -125.7401884191248     
Qu       4378 E=      -85.7159325698 steps=  245 RMS= 0.78886E-04 Markov E=    -84.43712048     t=      605.1
 GROUPROTATION> Rotating group NH2 by    -175.4288779288850     
 GROUPROTATION> Rotating group AMIDE by    -45.69497024219793     
 GROUPROTATION> Rotating group CH2CH32 by    -8.608331096821038     
 GROUPROTATION> Rotating group O2CH2CH3 by    -50.34382263551226     
Qu       4379 E=      -85.0275490521 steps=  273 RMS= 0.34541E-04 Markov E=    -85.71593257     t=      605.3
 GROUPROTATION> Rotating group NH2 by    -165.6943972228707     
 GROUPROTATION> Rotating group AMIDE by     78.68578083110566     
Qu       4380 E=      -86.1073556058 steps=  238 RMS= 0.78335E-04 Markov E=    -85.71593257     t=      605.4
 GROUPROTATION> Rotating group COO by    -60.69801975797115     
 GROUPROTATION> Rotating group NH2 by    -108.9343188868772     
Qu       4381 E=      -86.5191805377 steps=  207 RMS= 0.86536E-04 Markov E=    -86.10735561     t=      605.5
 GROUPROTATION> Rotating group CH2CH31 by     77.79661923817940     
 GROUPROTATION> Rotating group CH2CH32 by    -128.3590231130496     
Qu       4382 E=      -83.7414307207 steps=  280 RMS= 0.58941E-04 Markov E=    -86.51918054     t=      605.7
 GROUPROTATION> Rotating group COO by     59.79788769948214     
 GROUPROTATION> Rotating group NH2 by    -100.7125784628568     
 GROUPROTATION> Rotating group CH2CH31 by    -65.61000784305162     
Qu       4383 E=      -85.5551121107 steps=  229 RMS= 0.66230E-04 Markov E=    -86.51918054     t=      605.8
 GROUPROTATION> Rotating group COO by    -30.07353558197234     
 GROUPROTATION> Rotating group NH2 by     61.29598351582190     
 GROUPROTATION> Rotating group CH2CH31 by    -177.9985208159795     
 GROUPROTATION> Rotating group O2CH2CH3 by    -133.8235409664863     
Qu       4384 E=      -84.6477935877 steps=  340 RMS= 0.90449E-04 Markov E=    -86.51918054     t=      606.0
 GROUPROTATION> Rotating group COO by    0.3038657458163829     
 GROUPROTATION> Rotating group NH2 by    -19.34282113917535     
 GROUPROTATION> Rotating group AMIDE by    -85.01285287981695     
Qu       4385 E=      -81.5537262046 steps=  246 RMS= 0.43699E-04 Markov E=    -84.64779359     t=      606.2
 GROUPROTATION> Rotating group COO by     8.091879108783377     
Qu       4386 E=      -84.6477935344 steps=  192 RMS= 0.68193E-04 Markov E=    -84.64779359     t=      606.3
 GROUPROTATION> Rotating group COO by     75.52346802187857     
 GROUPROTATION> Rotating group NH2 by    -112.8286380528233     
Qu       4387 E=      -83.6196791290 steps=  218 RMS= 0.70983E-04 Markov E=    -84.64779353     t=      606.4
 GROUPROTATION> Rotating group NH2 by     165.4924292251806     
 GROUPROTATION> Rotating group AMIDE by    -18.55541387055604     
 GROUPROTATION> Rotating group O2CH2CH3 by    -100.5218927488268     
Qu       4388 E=      -85.6780735336 steps=  230 RMS= 0.83308E-04 Markov E=    -83.61967913     t=      606.5
 GROUPROTATION> Rotating group COO by    -77.80084341798850     
 GROUPROTATION> Rotating group O2CH2CH3 by    0.2881970913248688     
Qu       4389 E=      -85.6780735354 steps=  225 RMS= 0.19168E-04 Markov E=    -85.67807353     t=      606.6
 GROUPROTATION> Rotating group COO by    -10.43311184123516     
 GROUPROTATION> Rotating group CH2CH32 by     59.01813845594630     
Qu       4390 E=      -84.2293678006 steps=  219 RMS= 0.93014E-04 Markov E=    -85.67807354     t=      606.8
 GROUPROTATION> Rotating group CH2CH31 by    -33.87900172434303     
Qu       4391 E=      -85.6780733800 steps=  209 RMS= 0.93931E-04 Markov E=    -85.67807354     t=      606.9
 GROUPROTATION> Rotating group COO by    -1.863258805596049     
 GROUPROTATION> Rotating group NH2 by    -53.08964655916624     
 GROUPROTATION> Rotating group AMIDE by    -74.09417209088093     
 GROUPROTATION> Rotating group 2CH2CH3 by     57.52572184745441     
Qu       4392 E=      -84.0515062111 steps=  270 RMS= 0.42154E-04 Markov E=    -85.67807338     t=      607.0
 GROUPROTATION> Rotating group COO by     178.1619754368499     
 GROUPROTATION> Rotating group NH2 by    -118.9939438410019     
 GROUPROTATION> Rotating group AMIDE by     98.07114735106178     
 GROUPROTATION> Rotating group CH2CH31 by    -106.9408276738847     
 GROUPROTATION> Rotating group CH2CH32 by     1.638407566224789     
Qu       4393 E=      -82.1644284864 steps=  321 RMS= 0.69196E-04 Markov E=    -84.05150621     t=      607.2
 GROUPROTATION> Rotating group AMIDE by    -112.5718030772956     
 GROUPROTATION> Rotating group CH2CH32 by     74.35022006224949     
Qu       4394 E=      -81.9283810930 steps=  253 RMS= 0.57163E-04 Markov E=    -84.05150621     t=      607.4
 GROUPROTATION> Rotating group COO by    -13.70905244891565     
 GROUPROTATION> Rotating group CH2CH32 by     66.48964638970162     
Qu       4395 E=      -84.1621260127 steps=  243 RMS= 0.80869E-04 Markov E=    -84.05150621     t=      607.5
 GROUPROTATION> Rotating group NH2 by    -9.647012907384411     
 GROUPROTATION> Rotating group 2CH2CH3 by    -174.6445105908491     
Qu       4396 E=      -79.4358835751 steps=  268 RMS= 0.44785E-04 Markov E=    -84.16212601     t=      607.7
 GROUPROTATION> Rotating group 2CH2CH3 by     34.97669959144154     
 GROUPROTATION> Rotating group O2CH2CH3 by     77.85771634793304     
Qu       4397 E=      -83.5628813069 steps=  243 RMS= 0.95357E-04 Markov E=    -84.16212601     t=      607.8
 GROUPROTATION> Rotating group COO by     32.21328872901686     
 GROUPROTATION> Rotating group NH2 by     121.1737633103532     
 GROUPROTATION> Rotating group CH2CH32 by    -174.8109960920377     
Qu       4398 E=      -85.0823062969 steps=  287 RMS= 0.79185E-04 Markov E=    -83.56288131     t=      608.0
 GROUPROTATION> Rotating group COO by    -173.0526868256578     
 GROUPROTATION> Rotating group NH2 by    -19.79020790769001     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.96800572878605     
Qu       4399 E=      -85.9756178331 steps=  234 RMS= 0.81303E-04 Markov E=    -85.08230630     t=      608.1
 GROUPROTATION> Rotating group NH2 by    -161.8076159924440     
 GROUPROTATION> Rotating group O2CH2CH3 by     121.2873649908112     
Qu       4400 E=      -85.6805847299 steps=  261 RMS= 0.66539E-04 Markov E=    -85.97561783     t=      608.2
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     169.2562395499796     
Qu       4401 E=      -85.9762668262 steps=  186 RMS= 0.73404E-04 Markov E=    -85.97561783     t=      608.4
 GROUPROTATION> Rotating group COO by     50.64851598138105     
 GROUPROTATION> Rotating group CH2CH32 by    -168.2345483308254     
Qu       4402 E=      -85.4320878708 steps=  230 RMS= 0.26565E-04 Markov E=    -85.97626683     t=      608.5
 GROUPROTATION> Rotating group NH2 by    -25.28313756145671     
 GROUPROTATION> Rotating group CH2CH31 by    -169.3534691107423     
 GROUPROTATION> Rotating group CH2CH32 by     64.51561084624289     
Qu       4403 E=      -86.4216131771 steps=  253 RMS= 0.55093E-04 Markov E=    -85.43208787     t=      608.6
 GROUPROTATION> Rotating group COO by    -107.9780411148413     
 GROUPROTATION> Rotating group NH2 by     104.7017184808860     
 GROUPROTATION> Rotating group AMIDE by    -179.2740622034872     
Qu       4404 E=      -84.1107158680 steps=  224 RMS= 0.60994E-04 Markov E=    -86.42161318     t=      608.8
 GROUPROTATION> Rotating group NH2 by     82.10356136447297     
 GROUPROTATION> Rotating group CH2CH31 by     86.80574095677986     
 GROUPROTATION> Rotating group CH2CH32 by    -24.59346027793893     
 GROUPROTATION> Rotating group 2CH2CH3 by    -119.5320593128091     
 GROUPROTATION> Rotating group O2CH2CH3 by     146.1750923292466     
Qu       4405 E=      -73.3149062423 steps=  297 RMS= 0.84375E-04 Markov E=    -86.42161318     t=      608.9
 GROUPROTATION> Rotating group CH2CH31 by     142.9222891117219     
 GROUPROTATION> Rotating group CH2CH32 by     169.2520715406914     
Qu       4406 E=      -85.4320878697 steps=  240 RMS= 0.72198E-04 Markov E=    -86.42161318     t=      609.1
 GROUPROTATION> Rotating group COO by     6.544991801679569     
 GROUPROTATION> Rotating group NH2 by    -24.15242674604805     
 GROUPROTATION> Rotating group CH2CH31 by    -85.63487893310280     
 GROUPROTATION> Rotating group CH2CH32 by     60.73171401289939     
Qu       4407 E=      -85.3000914693 steps=  231 RMS= 0.13663E-04 Markov E=    -86.42161318     t=      609.2
 GROUPROTATION> Rotating group COO by     28.68401615688206     
 GROUPROTATION> Rotating group NH2 by     75.55857757025441     
 GROUPROTATION> Rotating group CH2CH31 by     179.3830021907622     
Qu       4408 E=      -85.2572980854 steps=  246 RMS= 0.92933E-04 Markov E=    -85.30009147     t=      609.3
 GROUPROTATION> Rotating group COO by     172.8648275510049     
Qu       4409 E=      -85.2589694515 steps=  182 RMS= 0.84917E-04 Markov E=    -85.25729809     t=      609.4
 GROUPROTATION> Rotating group NH2 by    -94.28036428648224     
Qu       4410 E=      -85.7398211521 steps=  193 RMS= 0.86545E-04 Markov E=    -85.25896945     t=      609.5
 GROUPROTATION> Rotating group NH2 by    -48.84816274639032     
 GROUPROTATION> Rotating group CH2CH31 by     164.0510654053813     
Qu       4411 E=      -83.9629932201 steps=  218 RMS= 0.91365E-04 Markov E=    -85.73982115     t=      609.7
 GROUPROTATION> Rotating group NH2 by     20.57943084497126     
 GROUPROTATION> Rotating group O2CH2CH3 by     166.6943351521493     
Qu       4412 E=      -82.0955257016 steps=  253 RMS= 0.88137E-04 Markov E=    -83.96299322     t=      609.8
 GROUPROTATION> Rotating group COO by    -12.53840761221439     
 GROUPROTATION> Rotating group CH2CH31 by    -44.10669289746043     
 GROUPROTATION> Rotating group CH2CH32 by     47.52476411368303     
Qu       4413 E=      -83.9629934643 steps=  231 RMS= 0.89983E-04 Markov E=    -83.96299322     t=      609.9
 GROUPROTATION> Rotating group COO by    -38.82228251937307     
Qu       4414 E=      -83.9629936255 steps=  224 RMS= 0.43356E-04 Markov E=    -83.96299346     t=      610.0
 GROUPROTATION> Rotating group COO by     158.8951170696213     
 GROUPROTATION> Rotating group CH2CH31 by     26.02398974902639     
Qu       4415 E=      -83.9607716047 steps=  236 RMS= 0.75141E-04 Markov E=    -83.96299363     t=      610.2
 GROUPROTATION> Rotating group NH2 by     167.0089409522946     
 GROUPROTATION> Rotating group CH2CH32 by     121.1583461244269     
 GROUPROTATION> Rotating group 2CH2CH3 by    -119.6359958654916     
 GROUPROTATION> Rotating group O2CH2CH3 by    -121.4560769766655     
Qu       4416 E=      -83.0741769400 steps=  264 RMS= 0.62120E-04 Markov E=    -83.96077160     t=      610.3
 GROUPROTATION> Rotating group COO by    -159.3196857091430     
 GROUPROTATION> Rotating group NH2 by     151.3308644113515     
 GROUPROTATION> Rotating group AMIDE by     123.8868952134771     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.4850531530965     
Qu       4417 E=      -77.4274184374 steps=  244 RMS= 0.90239E-04 Markov E=    -83.96077160     t=      610.5
 GROUPROTATION> Rotating group NH2 by    -71.62087598296981     
 GROUPROTATION> Rotating group AMIDE by    -132.0287606118413     
Qu       4418 E=      -82.4096192756 steps=  226 RMS= 0.58776E-04 Markov E=    -83.96077160     t=      610.6
 GROUPROTATION> Rotating group COO by     177.3432943183120     
 GROUPROTATION> Rotating group AMIDE by     65.43303171318240     
 GROUPROTATION> Rotating group CH2CH31 by    -172.5528904783756     
 GROUPROTATION> Rotating group CH2CH32 by     3.956297551382910     
 GROUPROTATION> Rotating group 2CH2CH3 by    -83.59786135833892     
Qu       4419 E=      -85.7398212632 steps=  307 RMS= 0.79368E-04 Markov E=    -83.96077160     t=      610.8
 GROUPROTATION> Rotating group NH2 by     21.70723166104699     
 GROUPROTATION> Rotating group CH2CH31 by     97.13796499550996     
 GROUPROTATION> Rotating group O2CH2CH3 by     143.6980453840236     
Qu       4420 E=      -84.0615050289 steps=  280 RMS= 0.54967E-04 Markov E=    -85.73982126     t=      610.9
 GROUPROTATION> Rotating group NH2 by    -44.65194463366412     
 GROUPROTATION> Rotating group CH2CH31 by    -46.64940417167486     
Qu       4421 E=      -85.7398212748 steps=  234 RMS= 0.64816E-04 Markov E=    -85.73982126     t=      611.1
 GROUPROTATION> Rotating group COO by     161.8079403248429     
 GROUPROTATION> Rotating group AMIDE by     53.86421929789492     
 GROUPROTATION> Rotating group 2CH2CH3 by    -76.93598990848353     
 GROUPROTATION> Rotating group O2CH2CH3 by     111.2197306211130     
Qu       4422 E=      -84.8937447359 steps=  354 RMS= 0.81880E-04 Markov E=    -85.73982127     t=      611.3
 GROUPROTATION> Rotating group COO by    -171.0429640427771     
 GROUPROTATION> Rotating group NH2 by    -147.4670674178620     
 GROUPROTATION> Rotating group CH2CH31 by    -141.7012624747323     
 GROUPROTATION> Rotating group CH2CH32 by    -6.022087222554422     
 GROUPROTATION> Rotating group 2CH2CH3 by    -139.5492225242523     
Qu       4423 E=      -84.3380464051 steps=  297 RMS= 0.71484E-04 Markov E=    -84.89374474     t=      611.4
 GROUPROTATION> Rotating group NH2 by     94.16242338399036     
 GROUPROTATION> Rotating group AMIDE by     164.6671442006768     
 GROUPROTATION> Rotating group CH2CH31 by     43.37332483838856     
Qu       4424 E=      -82.2443848844 steps=  247 RMS= 0.25987E-04 Markov E=    -84.33804641     t=      611.6
 GROUPROTATION> Rotating group COO by     42.65129563121346     
 GROUPROTATION> Rotating group NH2 by    -10.65778851530488     
Qu       4425 E=      -84.3380457634 steps=  202 RMS= 0.97154E-04 Markov E=    -84.33804641     t=      611.7
 GROUPROTATION> Rotating group COO by    -77.83184911707568     
 GROUPROTATION> Rotating group NH2 by     105.3718536533192     
Qu       4426 E=      -83.9540678937 steps=  212 RMS= 0.90093E-04 Markov E=    -84.33804576     t=      611.8
 GROUPROTATION> Rotating group COO by     157.0450133280668     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.0935045886274     
Qu       4427 E=      -79.8753200674 steps=  230 RMS= 0.99397E-04 Markov E=    -83.95406789     t=      611.9
 GROUPROTATION> Rotating group NH2 by    -109.7625510989836     
 GROUPROTATION> Rotating group 2CH2CH3 by    -138.6651868822510     
Qu       4428 E=      -81.9099154295 steps=  255 RMS= 0.51593E-04 Markov E=    -83.95406789     t=      612.1
 GROUPROTATION> Rotating group NH2 by    -14.12435300649248     
 GROUPROTATION> Rotating group CH2CH31 by     122.7843837954859     
 GROUPROTATION> Rotating group CH2CH32 by     29.09095353551871     
Qu       4429 E=      -83.5688286189 steps=  238 RMS= 0.63997E-04 Markov E=    -81.90991543     t=      612.2
 GROUPROTATION> Rotating group COO by     7.644325980323173     
 GROUPROTATION> Rotating group NH2 by     22.34956653940704     
 GROUPROTATION> Rotating group AMIDE by     97.64668750205905     
 GROUPROTATION> Rotating group CH2CH31 by    -75.03708649748786     
 GROUPROTATION> Rotating group CH2CH32 by     41.91790328784359     
Qu       4430 E=      -81.5118961393 steps=  251 RMS= 0.99721E-04 Markov E=    -83.56882862     t=      612.4
 GROUPROTATION> Rotating group COO by    -179.1979627643499     
 GROUPROTATION> Rotating group AMIDE by    -14.79874518199689     
 GROUPROTATION> Rotating group CH2CH31 by    -84.35835992118514     
 GROUPROTATION> Rotating group 2CH2CH3 by    -158.6596695195524     
Qu       4431 E=      -84.1589486750 steps=  280 RMS= 0.34473E-04 Markov E=    -83.56882862     t=      612.5
 GROUPROTATION> Rotating group NH2 by    -129.7005190092487     
Qu       4432 E=      -83.3058227813 steps=  205 RMS= 0.51760E-04 Markov E=    -84.15894868     t=      612.6
 GROUPROTATION> Rotating group COO by     33.08878597531378     
 GROUPROTATION> Rotating group AMIDE by    -93.89077296993996     
 GROUPROTATION> Rotating group CH2CH32 by    -18.30380858228597     
 GROUPROTATION> Rotating group O2CH2CH3 by    -27.07525375185105     
Qu       4433 E=      -83.3058228294 steps=  280 RMS= 0.48930E-04 Markov E=    -83.30582278     t=      612.8
 GROUPROTATION> Rotating group NH2 by    -165.5160514491230     
 GROUPROTATION> Rotating group CH2CH31 by    -93.61307287136376     
Qu       4434 E=      -83.8132022275 steps=  251 RMS= 0.59011E-04 Markov E=    -83.30582283     t=      612.9
 GROUPROTATION> Rotating group NH2 by     26.96579344654054     
 GROUPROTATION> Rotating group CH2CH32 by    -54.12432805431589     
 GROUPROTATION> Rotating group 2CH2CH3 by    -155.6380599853047     
 GROUPROTATION> Rotating group O2CH2CH3 by     82.10111413025045     
Qu       4435 E=      -83.5695770090 steps=  347 RMS= 0.92283E-04 Markov E=    -83.81320223     t=      613.1
 GROUPROTATION> Rotating group COO by    -137.6728541200915     
 GROUPROTATION> Rotating group AMIDE by    -27.89486405482625     
Qu       4436 E=      -83.5711636719 steps=  239 RMS= 0.56490E-04 Markov E=    -83.56957701     t=      613.3
 GROUPROTATION> Rotating group COO by    -133.9537829485132     
 GROUPROTATION> Rotating group NH2 by    -140.3265741033380     
 GROUPROTATION> Rotating group AMIDE by    -174.3550688213928     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.5731957652948     
 GROUPROTATION> Rotating group O2CH2CH3 by     6.516452306549216     
Qu       4437 E=      -79.7704492035 steps=  216 RMS= 0.89937E-04 Markov E=    -83.57116367     t=      613.4
 GROUPROTATION> Rotating group NH2 by    -19.11297650852639     
 GROUPROTATION> Rotating group CH2CH32 by    -53.36025948308923     
Qu       4438 E=      -85.9651392078 steps=  213 RMS= 0.35403E-04 Markov E=    -83.57116367     t=      613.5
 GROUPROTATION> Rotating group COO by     142.0126957757538     
 GROUPROTATION> Rotating group NH2 by     118.2751341370755     
 GROUPROTATION> Rotating group CH2CH31 by     172.0602082655139     
Qu       4439 E=      -85.9303466203 steps=  243 RMS= 0.82952E-04 Markov E=    -85.96513921     t=      613.6
 GROUPROTATION> Rotating group NH2 by     125.3486550059719     
 GROUPROTATION> Rotating group 2CH2CH3 by    -172.5792971482964     
Qu       4440 E=      -85.2182229515 steps=  323 RMS= 0.91394E-04 Markov E=    -85.93034662     t=      613.8
 GROUPROTATION> Rotating group NH2 by     86.74703800049203     
 GROUPROTATION> Rotating group O2CH2CH3 by     78.25827098948311     
Qu       4441 E=      -87.0019459767 steps=  330 RMS= 0.97189E-04 Markov E=    -85.93034662     t=      614.0
 GROUPROTATION> Rotating group COO by     9.494973971652936     
 GROUPROTATION> Rotating group NH2 by    -125.4824427146961     
Qu       4442 E=      -85.9513343964 steps=  213 RMS= 0.54394E-04 Markov E=    -87.00194598     t=      614.1
 GROUPROTATION> Rotating group NH2 by     51.78450847184031     
 GROUPROTATION> Rotating group CH2CH32 by    -100.7845858101201     
Qu       4443 E=      -83.7628747032 steps=  203 RMS= 0.73400E-04 Markov E=    -87.00194598     t=      614.3
 GROUPROTATION> Rotating group NH2 by    -174.7650689781156     
 GROUPROTATION> Rotating group AMIDE by    0.9070140037690911     
 GROUPROTATION> Rotating group 2CH2CH3 by     162.4832097696450     
Qu       4444 E=      -81.5739447954 steps=  284 RMS= 0.86089E-04 Markov E=    -83.76287470     t=      614.4
 GROUPROTATION> Rotating group NH2 by     160.5702800696917     
 GROUPROTATION> Rotating group CH2CH31 by     142.0849837599991     
Qu       4445 E=      -85.4215172714 steps=  237 RMS= 0.59995E-04 Markov E=    -83.76287470     t=      614.5
 GROUPROTATION> Rotating group NH2 by    -53.21026503527044     
 GROUPROTATION> Rotating group AMIDE by     82.18455439446157     
 GROUPROTATION> Rotating group O2CH2CH3 by     40.82935291680967     
Qu       4446 E=      -85.8833372489 steps=  287 RMS= 0.44599E-04 Markov E=    -85.42151727     t=      614.7
 GROUPROTATION> Rotating group COO by     54.27192012100169     
 GROUPROTATION> Rotating group NH2 by     110.9092679008366     
Qu       4447 E=      -85.4595026587 steps=  233 RMS= 0.74222E-04 Markov E=    -85.88333725     t=      614.8
 GROUPROTATION> Rotating group NH2 by     32.09139414733038     
 GROUPROTATION> Rotating group AMIDE by     76.44333624842581     
 GROUPROTATION> Rotating group CH2CH31 by     38.13808399098022     
Qu       4448 E=      -85.4320878704 steps=  261 RMS= 0.56510E-04 Markov E=    -85.45950266     t=      615.0
 GROUPROTATION> Rotating group NH2 by     129.4647243107903     
 GROUPROTATION> Rotating group AMIDE by    -12.78520586843141     
 GROUPROTATION> Rotating group CH2CH31 by    -145.9307252862929     
 GROUPROTATION> Rotating group 2CH2CH3 by    -25.32423918005713     
Qu       4449 E=      -82.8945181073 steps=  212 RMS= 0.51672E-04 Markov E=    -85.43208787     t=      615.1
 GROUPROTATION> Rotating group AMIDE by    -40.02312177737195     
Qu       4450 E=      -85.4320878707 steps=  236 RMS= 0.33642E-04 Markov E=    -85.43208787     t=      615.2
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 O2CH2CH3 by     86.25156274084746     
Qu       4451 E=      -85.3182652205 steps=  269 RMS= 0.96636E-04 Markov E=    -85.43208787     t=      615.4
 GROUPROTATION> Rotating group NH2 by     64.59355613300730     
 GROUPROTATION> Rotating group CH2CH31 by    -7.341608308149503     
Qu       4452 E=      -84.8341154280 steps=  220 RMS= 0.77034E-04 Markov E=    -85.31826522     t=      615.5
 GROUPROTATION> Rotating group AMIDE by    -165.0125816396804     
Qu       4453 E=      -82.5705637850 steps=  216 RMS= 0.67976E-04 Markov E=    -84.83411543     t=      615.6
 GROUPROTATION> Rotating group AMIDE by    -74.09648281982317     
 GROUPROTATION> Rotating group CH2CH32 by     174.9023467597373     
Qu       4454 E=      -83.3473379230 steps=  245 RMS= 0.43299E-04 Markov E=    -84.83411543     t=      615.8
 GROUPROTATION> Rotating group NH2 by     143.4785135818166     
Qu       4455 E=      -85.7427133055 steps=  201 RMS= 0.73149E-04 Markov E=    -84.83411543     t=      615.9
 GROUPROTATION> Rotating group COO by    -47.70781581217772     
 GROUPROTATION> Rotating group NH2 by     24.41600345413578     
 GROUPROTATION> Rotating group CH2CH31 by    -141.8970638548433     
 GROUPROTATION> Rotating group O2CH2CH3 by    -59.91048793722039     
Qu       4456 E=      -82.9142328302 steps=  311 RMS= 0.56164E-04 Markov E=    -85.74271331     t=      616.1
 GROUPROTATION> Rotating group COO by    -19.49906047363035     
 GROUPROTATION> Rotating group NH2 by     13.63781899281362     
 GROUPROTATION> Rotating group AMIDE by     129.0616330457710     
 GROUPROTATION> Rotating group O2CH2CH3 by    -93.48894326535789     
Qu       4457 E=      -83.9319404091 steps=  285 RMS= 0.64270E-04 Markov E=    -85.74271331     t=      616.2
 GROUPROTATION> Rotating group COO by     175.1288750525694     
 GROUPROTATION> Rotating group NH2 by    -121.6435705958257     
 GROUPROTATION> Rotating group CH2CH32 by    -53.65846257882941     
 GROUPROTATION> Rotating group O2CH2CH3 by    -156.7302811008826     
Qu       4458 E=      -81.4893575118 steps=  246 RMS= 0.53623E-04 Markov E=    -85.74271331     t=      616.3
 GROUPROTATION> Rotating group COO by    -26.92867129171495     
 GROUPROTATION> Rotating group NH2 by    -56.74639493732346     
Qu       4459 E=      -85.7427135923 steps=  212 RMS= 0.52335E-04 Markov E=    -85.74271331     t=      616.5
 GROUPROTATION> Rotating group NH2 by    -119.9599159357917     
 GROUPROTATION> Rotating group CH2CH31 by    -32.80294980725775     
 GROUPROTATION> Rotating group 2CH2CH3 by     168.0251625932685     
Qu       4460 E=      -82.7038396593 steps=  316 RMS= 0.59511E-04 Markov E=    -85.74271359     t=      616.6
 GROUPROTATION> Rotating group COO by     57.33977016712065     
 GROUPROTATION> Rotating group NH2 by    -136.5789612242000     
 GROUPROTATION> Rotating group AMIDE by    -136.7936620492207     
 GROUPROTATION> Rotating group CH2CH31 by     98.20979146912734     
 GROUPROTATION> Rotating group CH2CH32 by     74.75377798625698     
 GROUPROTATION> Rotating group 2CH2CH3 by     110.4502117046951     
Qu       4461 E=      -83.2643843152 steps=  280 RMS= 0.67666E-04 Markov E=    -82.70383966     t=      616.8
 GROUPROTATION> Rotating group COO by    -173.2844235619968     
 GROUPROTATION> Rotating group AMIDE by     167.6040206819862     
 GROUPROTATION> Rotating group CH2CH31 by     17.71645515511751     
Qu       4462 E=      -85.0845406323 steps=  208 RMS= 0.81601E-04 Markov E=    -83.26438432     t=      616.9
 GROUPROTATION> Rotating group COO by    -122.9097192835944     
 GROUPROTATION> Rotating group AMIDE by    -120.7703877178038     
 GROUPROTATION> Rotating group CH2CH31 by    -165.7184895323759     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.1411639494015     
Qu       4463 E=      -84.8888798700 steps=  268 RMS= 0.63538E-04 Markov E=    -85.08454063     t=      617.1
 GROUPROTATION> Rotating group NH2 by     7.789994277925699     
 GROUPROTATION> Rotating group O2CH2CH3 by     63.10311006954360     
Qu       4464 E=      -84.8888798178 steps=  262 RMS= 0.92100E-04 Markov E=    -84.88887987     t=      617.2
 GROUPROTATION> Rotating group NH2 by     72.29062005477780     
 GROUPROTATION> Rotating group CH2CH31 by    -123.3793680568289     
Qu       4465 E=      -83.3161361734 steps=  220 RMS= 0.54954E-04 Markov E=    -84.88887982     t=      617.3
 GROUPROTATION> Rotating group COO by     19.68465149396072     
 GROUPROTATION> Rotating group NH2 by     99.19973598708791     
 GROUPROTATION> Rotating group AMIDE by     123.2652330973370     
 GROUPROTATION> Rotating group CH2CH31 by    -114.0631568776011     
 GROUPROTATION> Rotating group CH2CH32 by     45.64490049002525     
Qu       4466 E=      -86.4215747975 steps=  248 RMS= 0.75417E-04 Markov E=    -83.31613617     t=      617.5
 GROUPROTATION> Rotating group COO by    -15.96564803450025     
 GROUPROTATION> Rotating group AMIDE by     168.4052915577576     
Qu       4467 E=      -84.5019687330 steps=  222 RMS= 0.78735E-04 Markov E=    -86.42157480     t=      617.6
 GROUPROTATION> Rotating group COO by    -13.89129850803888     
 GROUPROTATION> Rotating group NH2 by     56.26159644874686     
 GROUPROTATION> Rotating group AMIDE by     47.17133405447208     
 GROUPROTATION> Rotating group CH2CH32 by     1.847934235559023     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.08679119799066     
Qu       4468 E=      -82.9660175765 steps=  235 RMS= 0.83207E-04 Markov E=    -86.42157480     t=      617.7
 GROUPROTATION> Rotating group COO by    -121.3025198346124     
 GROUPROTATION> Rotating group NH2 by     119.6500337876686     
Qu       4469 E=      -85.9756179407 steps=  237 RMS= 0.46767E-04 Markov E=    -86.42157480     t=      617.9
 GROUPROTATION> Rotating group COO by    -63.69017165753305     
 GROUPROTATION> Rotating group NH2 by    -111.9079907713057     
 GROUPROTATION> Rotating group AMIDE by    -22.00845049795354     
 GROUPROTATION> Rotating group CH2CH32 by    -8.190364996864570     
Qu       4470 E=      -86.4213624059 steps=  241 RMS= 0.37026E-04 Markov E=    -85.97561794     t=      618.0
 GROUPROTATION> Rotating group NH2 by    -95.03314394612097     
 GROUPROTATION> Rotating group CH2CH31 by    -105.6889599241992     
 GROUPROTATION> Rotating group O2CH2CH3 by    -168.6148540657703     
Qu       4471 E=      -84.0004892574 steps=  212 RMS= 0.42361E-04 Markov E=    -86.42136241     t=      618.1
 GROUPROTATION> Rotating group NH2 by     10.14306805021049     
 GROUPROTATION> Rotating group AMIDE by    -60.70551194287482     
 GROUPROTATION> Rotating group 2CH2CH3 by    -103.6607229370176     
Qu       4472 E=      -76.3927478713 steps=  215 RMS= 0.83444E-04 Markov E=    -84.00048926     t=      618.2
 GROUPROTATION> Rotating group COO by    -122.2122827295284     
 GROUPROTATION> Rotating group NH2 by    -47.73942538801839     
 GROUPROTATION> Rotating group AMIDE by     112.9056144965656     
 GROUPROTATION> Rotating group CH2CH31 by     132.4220764796063     
 GROUPROTATION> Rotating group 2CH2CH3 by    -85.53337020911208     
Qu       4473 E=      -75.7376085096 steps=  245 RMS= 0.96683E-04 Markov E=    -84.00048926     t=      618.4
 GROUPROTATION> Rotating group COO by     29.80703527073840     
 GROUPROTATION> Rotating group NH2 by     84.09982939479451     
 GROUPROTATION> Rotating group CH2CH31 by     140.8780213005691     
 GROUPROTATION> Rotating group 2CH2CH3 by     143.1120242304252     
Qu       4474 E=      -83.3812803470 steps=  296 RMS= 0.66393E-04 Markov E=    -84.00048926     t=      618.6
 GROUPROTATION> Rotating group CH2CH31 by     113.5286884633498     
 GROUPROTATION> Rotating group 2CH2CH3 by    -157.7324254012169     
Qu       4475 E=      -78.3718556935 steps=  219 RMS= 0.52399E-04 Markov E=    -83.38128035     t=      618.7
 GROUPROTATION> Rotating group AMIDE by     119.7725618869009     
 GROUPROTATION> Rotating group CH2CH31 by    -84.25133057222349     
 GROUPROTATION> Rotating group CH2CH32 by    -178.0769018043059     
Qu       4476 E=      -79.6154662210 steps=  242 RMS= 0.45091E-04 Markov E=    -83.38128035     t=      618.8
 GROUPROTATION> Rotating group COO by    -8.059609116815805     
 GROUPROTATION> Rotating group NH2 by    -33.65126721064863     
 GROUPROTATION> Rotating group CH2CH31 by    -57.65077004298976     
 GROUPROTATION> Rotating group 2CH2CH3 by     96.39417989328267     
Qu       4477 E=      -82.7835710475 steps=  248 RMS= 0.33990E-04 Markov E=    -83.38128035     t=      618.9
 GROUPROTATION> Rotating group COO by    -170.2571613613961     
 GROUPROTATION> Rotating group NH2 by    -79.41808736801472     
 GROUPROTATION> Rotating group AMIDE by    -119.1958590860350     
 GROUPROTATION> Rotating group CH2CH32 by     89.06685182550673     
Qu       4478 E=      -76.6536873756 steps=  224 RMS= 0.97281E-04 Markov E=    -82.78357105     t=      619.1
 GROUPROTATION> Rotating group COO by     60.35878878556948     
 GROUPROTATION> Rotating group NH2 by     15.27153480940592     
Qu       4479 E=      -82.7835708719 steps=  199 RMS= 0.83745E-04 Markov E=    -82.78357105     t=      619.2
 GROUPROTATION> Rotating group COO by     163.1139628071383     
 GROUPROTATION> Rotating group NH2 by    -60.69451038404400     
 GROUPROTATION> Rotating group CH2CH32 by    -81.02964485801833     
Qu       4480 E=      -81.6267161933 steps=  217 RMS= 0.19445E-04 Markov E=    -82.78357087     t=      619.3
 GROUPROTATION> Rotating group COO by     44.60377842303443     
 GROUPROTATION> Rotating group NH2 by     81.55346671127329     
 GROUPROTATION> Rotating group CH2CH31 by    -64.71811196431398     
Qu       4481 E=      -81.5214172655 steps=  222 RMS= 0.72072E-04 Markov E=    -81.62671619     t=      619.4
 GROUPROTATION> Rotating group COO by    -68.06791449235324     
 GROUPROTATION> Rotating group CH2CH31 by     162.4835893612279     
Qu       4482 E=      -80.8741003172 steps=  217 RMS= 0.87010E-04 Markov E=    -81.52141727     t=      619.5
 GROUPROTATION> Rotating group COO by    -72.83117075215873     
 GROUPROTATION> Rotating group NH2 by     10.04738461393433     
 GROUPROTATION> Rotating group 2CH2CH3 by     160.1632597260517     
Qu       4483 E=      -77.4365632763 steps=  229 RMS= 0.86775E-04 Markov E=    -81.52141727     t=      619.7
 GROUPROTATION> Rotating group NH2 by     122.1834877165426     
 GROUPROTATION> Rotating group CH2CH31 by    -15.14645140433322     
 GROUPROTATION> Rotating group O2CH2CH3 by     118.8757050072415     
Qu       4484 E=      -84.9337782203 steps=  253 RMS= 0.67484E-04 Markov E=    -81.52141727     t=      619.8
 GROUPROTATION> Rotating group COO by     152.4920034810138     
 GROUPROTATION> Rotating group CH2CH31 by     150.7443339083969     
 GROUPROTATION> Rotating group O2CH2CH3 by    -100.6712575921497     
Qu       4485 E=      -85.9306421564 steps=  271 RMS= 0.61491E-04 Markov E=    -84.93377822     t=      620.0
 GROUPROTATION> Rotating group NH2 by     61.49411001395050     
 GROUPROTATION> Rotating group CH2CH32 by     53.98303759051831     
 GROUPROTATION> Rotating group O2CH2CH3 by    -153.3516340773273     
Qu       4486 E=      -85.0316996788 steps=  241 RMS= 0.88095E-04 Markov E=    -85.93064216     t=      620.1
 GROUPROTATION> Rotating group CH2CH32 by     146.8028055691329     
Qu       4487 E=      -83.8404249771 steps=  239 RMS= 0.42622E-04 Markov E=    -85.03169968     t=      620.2
 GROUPROTATION> Rotating group NH2 by     178.4918163106369     
Qu       4488 E=      -83.2288743956 steps=  237 RMS= 0.33832E-04 Markov E=    -83.84042498     t=      620.4
 GROUPROTATION> Rotating group NH2 by     87.37819693876111     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.2992093177299     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.4663147501363     
Qu       4489 E=      -81.6582312270 steps=  251 RMS= 0.74401E-04 Markov E=    -83.84042498     t=      620.5
 GROUPROTATION> Rotating group COO by     86.14630424698586     
 GROUPROTATION> Rotating group CH2CH32 by     132.6575325769361     
 GROUPROTATION> Rotating group O2CH2CH3 by    -172.0163589247850     
Qu       4490 E=      -83.7777721900 steps=  243 RMS= 0.94426E-04 Markov E=    -83.84042498     t=      620.6
 GROUPROTATION> Rotating group COO by    -77.95964813054077     
 GROUPROTATION> Rotating group NH2 by    -121.8372611187064     
Qu       4491 E=      -82.7057253299 steps=  224 RMS= 0.92093E-04 Markov E=    -83.77777219     t=      620.8
 GROUPROTATION> Rotating group COO by     46.23747758323971     
 GROUPROTATION> Rotating group AMIDE by     29.72293347211048     
 GROUPROTATION> Rotating group CH2CH32 by     97.29817560603675     
 GROUPROTATION> Rotating group O2CH2CH3 by     89.47796186977017     
Qu       4492 E=      -84.1719173725 steps=  256 RMS= 0.85787E-04 Markov E=    -82.70572533     t=      620.9
 GROUPROTATION> Rotating group NH2 by     75.12491613623779     
 GROUPROTATION> Rotating group AMIDE by     102.7948784531217     
 GROUPROTATION> Rotating group CH2CH32 by     159.0979836793589     
Qu       4493 E=      -85.3356479749 steps=  272 RMS= 0.52481E-04 Markov E=    -84.17191737     t=      621.1
 GROUPROTATION> Rotating group COO by     13.34285378626069     
 GROUPROTATION> Rotating group NH2 by    -141.6380738538138     
 GROUPROTATION> Rotating group AMIDE by    -87.27713038499427     
 GROUPROTATION> Rotating group CH2CH31 by    -88.45965758952489     
 GROUPROTATION> Rotating group O2CH2CH3 by    -63.41752722203888     
Qu       4494 E=      -85.3732646415 steps=  282 RMS= 0.93101E-04 Markov E=    -85.33564797     t=      621.2
 GROUPROTATION> Rotating group COO by     34.61081137988004     
 GROUPROTATION> Rotating group CH2CH32 by    -131.1455148327399     
 GROUPROTATION> Rotating group O2CH2CH3 by     3.249103543491962     
Qu       4495 E=      -84.9395323271 steps=  210 RMS= 0.49953E-04 Markov E=    -85.37326464     t=      621.3
 GROUPROTATION> Rotating group CH2CH32 by     122.0673527600169     
Qu       4496 E=      -85.6911454478 steps=  208 RMS= 0.88463E-04 Markov E=    -85.37326464     t=      621.5
 GROUPROTATION> Rotating group CH2CH31 by    -31.08211323296034     
 GROUPROTATION> Rotating group CH2CH32 by    -88.86748512261505     
 GROUPROTATION> Rotating group O2CH2CH3 by     39.61486762508591     
Qu       4497 E=      -85.3732647786 steps=  254 RMS= 0.95759E-04 Markov E=    -85.69114545     t=      621.6
 GROUPROTATION> Rotating group COO by     35.92558602419335     
 GROUPROTATION> Rotating group CH2CH32 by    -24.32416233521982     
 GROUPROTATION> Rotating group O2CH2CH3 by     19.41046577527109     
Qu       4498 E=      -85.3732647807 steps=  238 RMS= 0.39920E-04 Markov E=    -85.37326478     t=      621.7
 GROUPROTATION> Rotating group NH2 by    -104.6688812157725     
Qu       4499 E=      -85.6851376602 steps=  204 RMS= 0.67869E-04 Markov E=    -85.37326478     t=      621.8
 GROUPROTATION> Rotating group COO by     168.0768557611463     
 GROUPROTATION> Rotating group NH2 by    -62.82258020084581     
 GROUPROTATION> Rotating group AMIDE by    -58.40762951619148     
Qu       4500 E=      -86.4336146907 steps=  228 RMS= 0.67489E-04 Markov E=    -85.68513766     t=      622.0
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 NH2 by    -130.5888997986480     
 GROUPROTATION> Rotating group CH2CH31 by     169.9812870243593     
 GROUPROTATION> Rotating group CH2CH32 by     70.14412453097255     
Qu       4501 E=      -84.4057530847 steps=  276 RMS= 0.88484E-04 Markov E=    -86.43361469     t=      622.2
 GROUPROTATION> Rotating group COO by     6.022625736861329     
 GROUPROTATION> Rotating group NH2 by    -8.902225498947480     
 GROUPROTATION> Rotating group O2CH2CH3 by     81.71266638774975     
Qu       4502 E=      -84.0831731607 steps=  223 RMS= 0.84750E-04 Markov E=    -84.40575308     t=      622.3
 GROUPROTATION> Rotating group COO by    -144.0977773944718     
 GROUPROTATION> Rotating group NH2 by     164.7375035181336     
 GROUPROTATION> Rotating group AMIDE by    -115.4593193174521     
 GROUPROTATION> Rotating group CH2CH31 by     73.43426794672851     
 GROUPROTATION> Rotating group CH2CH32 by    -131.8362946057244     
Qu       4503 E=      -83.4113876687 steps=  276 RMS= 0.41571E-04 Markov E=    -84.08317316     t=      622.4
 GROUPROTATION> Rotating group NH2 by     146.5651407329871     
 GROUPROTATION> Rotating group AMIDE by    -123.1079588216352     
 GROUPROTATION> Rotating group CH2CH32 by     141.7162748287327     
Qu       4504 E=      -83.7555081215 steps=  251 RMS= 0.59944E-04 Markov E=    -83.41138767     t=      622.6
 GROUPROTATION> Rotating group COO by     52.56048411827008     
 GROUPROTATION> Rotating group AMIDE by     63.61149799068120     
Qu       4505 E=      -83.7555081208 steps=  269 RMS= 0.87052E-04 Markov E=    -83.75550812     t=      622.7
 GROUPROTATION> Rotating group COO by    -154.7933696873500     
 GROUPROTATION> Rotating group AMIDE by     53.05532948947771     
 GROUPROTATION> Rotating group CH2CH32 by     174.1769404715537     
 GROUPROTATION> Rotating group O2CH2CH3 by     90.88488092404238     
Qu       4506 E=      -85.1193773851 steps=  337 RMS= 0.74452E-04 Markov E=    -83.75550812     t=      622.9
 GROUPROTATION> Rotating group NH2 by    -22.55426154882231     
 GROUPROTATION> Rotating group AMIDE by     135.8153134495146     
 GROUPROTATION> Rotating group CH2CH32 by     118.4479938158497     
Qu       4507 E=      -81.7863289927 steps=  235 RMS= 0.40034E-04 Markov E=    -85.11937739     t=      623.1
 GROUPROTATION> Rotating group NH2 by    -15.96461756390734     
 GROUPROTATION> Rotating group CH2CH31 by     168.1322798721103     
 GROUPROTATION> Rotating group CH2CH32 by    -50.87550104116668     
Qu       4508 E=      -83.0686135704 steps=  243 RMS= 0.37635E-04 Markov E=    -81.78632899     t=      623.2
 GROUPROTATION> Rotating group COO by     150.0163153008928     
 GROUPROTATION> Rotating group NH2 by    -48.32498946265041     
 GROUPROTATION> Rotating group O2CH2CH3 by    -124.0704356459616     
Qu       4509 E=      -84.2017542419 steps=  283 RMS= 0.65780E-04 Markov E=    -83.06861357     t=      623.4
 GROUPROTATION> Rotating group NH2 by     88.09815555243131     
Qu       4510 E=      -83.4112092887 steps=  203 RMS= 0.77058E-04 Markov E=    -84.20175424     t=      623.5
 GROUPROTATION> Rotating group COO by     33.04035897230866     
 GROUPROTATION> Rotating group NH2 by    -104.6003364821905     
 GROUPROTATION> Rotating group CH2CH31 by     80.50448105058011     
Qu       4511 E=      -81.9483872482 steps=  221 RMS= 0.88103E-04 Markov E=    -83.41120929     t=      623.6
 GROUPROTATION> Rotating group COO by    -23.34419678909811     
 GROUPROTATION> Rotating group CH2CH31 by    -105.8160777097551     
 GROUPROTATION> Rotating group CH2CH32 by    -134.1364671207796     
Qu       4512 E=      -84.9173338636 steps=  242 RMS= 0.50526E-04 Markov E=    -81.94838725     t=      623.7
 GROUPROTATION> Rotating group COO by     100.4052989847983     
 GROUPROTATION> Rotating group NH2 by     131.9771651884959     
 GROUPROTATION> Rotating group CH2CH31 by    -56.46328315508815     
 GROUPROTATION> Rotating group CH2CH32 by     129.7885784505889     
 GROUPROTATION> Rotating group O2CH2CH3 by     101.0653569887662     
Qu       4513 E=      -82.2889204024 steps=  306 RMS= 0.80848E-04 Markov E=    -84.91733386     t=      623.9
 GROUPROTATION> Rotating group COO by    -79.34858076088481     
 GROUPROTATION> Rotating group NH2 by    -76.68148485648383     
 GROUPROTATION> Rotating group CH2CH31 by     55.92691138892692     
Qu       4514 E=      -85.1003764198 steps=  246 RMS= 0.53465E-04 Markov E=    -84.91733386     t=      624.0
 GROUPROTATION> Rotating group COO by    -41.76078619652647     
 GROUPROTATION> Rotating group AMIDE by     149.1147531709559     
 GROUPROTATION> Rotating group CH2CH31 by    -88.00863586888285     
 GROUPROTATION> Rotating group CH2CH32 by    -155.0249703137459     
Qu       4515 E=      -85.9028268332 steps=  241 RMS= 0.70381E-04 Markov E=    -85.10037642     t=      624.2
 GROUPROTATION> Rotating group CH2CH31 by     153.9443221228287     
 GROUPROTATION> Rotating group CH2CH32 by    -97.36700149253191     
 GROUPROTATION> Rotating group O2CH2CH3 by     30.88973966314305     
Qu       4516 E=      -86.3034004638 steps=  242 RMS= 0.51419E-04 Markov E=    -85.90282683     t=      624.3
 GROUPROTATION> Rotating group NH2 by    -103.2878589953521     
 GROUPROTATION> Rotating group CH2CH31 by    -19.93487988157334     
 GROUPROTATION> Rotating group CH2CH32 by     157.9351720276698     
Qu       4517 E=      -82.7350476859 steps=  207 RMS= 0.58854E-04 Markov E=    -86.30340046     t=      624.4
 GROUPROTATION> Rotating group COO by    -126.6742371132707     
 GROUPROTATION> Rotating group NH2 by    -61.41060095370927     
 GROUPROTATION> Rotating group CH2CH31 by    -169.8946675797984     
 GROUPROTATION> Rotating group 2CH2CH3 by    -145.2791965972305     
Qu       4518 E=      -82.6951833979 steps=  289 RMS= 0.56867E-04 Markov E=    -86.30340046     t=      624.6
 GROUPROTATION> Rotating group COO by    -145.7017963137404     
 GROUPROTATION> Rotating group NH2 by     112.5207565929461     
 GROUPROTATION> Rotating group CH2CH31 by     142.1263397329613     
 GROUPROTATION> Rotating group 2CH2CH3 by    -139.6257539474772     
Qu       4519 E=      -81.5308011372 steps=  240 RMS= 0.69276E-04 Markov E=    -86.30340046     t=      624.7
 GROUPROTATION> Rotating group NH2 by    -89.85902372111590     
 GROUPROTATION> Rotating group AMIDE by    -154.3189477974570     
 GROUPROTATION> Rotating group 2CH2CH3 by    -44.84329699073218     
Qu       4520 E=      -83.4112094494 steps=  247 RMS= 0.83343E-04 Markov E=    -86.30340046     t=      624.9
 GROUPROTATION> Rotating group COO by     173.0677491959732     
Qu       4521 E=      -86.3006520719 steps=  156 RMS= 0.84317E-04 Markov E=    -86.30340046     t=      624.9
 GROUPROTATION> Rotating group NH2 by    -10.80657057904256     
Qu       4522 E=      -86.3006520589 steps=  179 RMS= 0.89367E-04 Markov E=    -86.30065207     t=      625.0
 GROUPROTATION> Rotating group COO by    -106.9074701008899     
 GROUPROTATION> Rotating group NH2 by    -179.9506444851582     
 GROUPROTATION> Rotating group AMIDE by    -167.6049109805648     
 GROUPROTATION> Rotating group CH2CH32 by    -103.8515010042412     
 GROUPROTATION> Rotating group 2CH2CH3 by     114.3724920452365     
Qu       4523 E=      -82.1833934018 steps=  266 RMS= 0.57505E-04 Markov E=    -86.30065206     t=      625.2
 GROUPROTATION> Rotating group COO by     104.4092767038267     
 GROUPROTATION> Rotating group NH2 by     93.08394194773807     
 GROUPROTATION> Rotating group CH2CH31 by    -11.47154365327449     
 GROUPROTATION> Rotating group CH2CH32 by     87.17506539028142     
Qu       4524 E=      -83.3346176197 steps=  250 RMS= 0.57958E-04 Markov E=    -86.30065206     t=      625.3
 GROUPROTATION> Rotating group CH2CH31 by    -57.99411569413125     
 GROUPROTATION> Rotating group CH2CH32 by     40.22074417647058     
 GROUPROTATION> Rotating group 2CH2CH3 by     97.09602700078285     
Qu       4525 E=      -85.3718108963 steps=  323 RMS= 0.95427E-04 Markov E=    -86.30065206     t=      625.5
 GROUPROTATION> Rotating group NH2 by     102.2199176797727     
 GROUPROTATION> Rotating group CH2CH31 by     79.39291249756891     
 GROUPROTATION> Rotating group CH2CH32 by    -179.8888061474588     
Qu       4526 E=      -85.4595026831 steps=  263 RMS= 0.67367E-04 Markov E=    -86.30065206     t=      625.7
 GROUPROTATION> Rotating group AMIDE by    -23.72351964085533     
Qu       4527 E=      -85.4595026836 steps=  230 RMS= 0.48855E-04 Markov E=    -85.45950268     t=      625.8
 GROUPROTATION> Rotating group NH2 by     153.7184704041189     
 GROUPROTATION> Rotating group CH2CH31 by    -140.0164989372879     
 GROUPROTATION> Rotating group CH2CH32 by     163.5164891611120     
Qu       4528 E=      -85.9607387353 steps=  239 RMS= 0.46275E-04 Markov E=    -85.45950268     t=      625.9
 GROUPROTATION> Rotating group COO by    -128.8932767476302     
 GROUPROTATION> Rotating group AMIDE by    -103.7953225631404     
 GROUPROTATION> Rotating group CH2CH32 by     66.73050998347928     
 GROUPROTATION> Rotating group O2CH2CH3 by    -130.2172092959263     
Qu       4529 E=      -80.9089889261 steps=  292 RMS= 0.40768E-04 Markov E=    -85.96073874     t=      626.1
 GROUPROTATION> Rotating group COO by    -115.8346459389129     
 GROUPROTATION> Rotating group NH2 by     144.9576213968431     
 GROUPROTATION> Rotating group CH2CH31 by    -135.9861991135097     
 GROUPROTATION> Rotating group CH2CH32 by    -74.59328390974613     
Qu       4530 E=      -85.9100551358 steps=  248 RMS= 0.50069E-04 Markov E=    -85.96073874     t=      626.2
Qu       4531 E=      -85.9100551358 steps=    0 RMS= 0.50069E-04 Markov E=    -85.91005514     t=      626.2
 GROUPROTATION> Rotating group COO by     113.2469782861392     
 GROUPROTATION> Rotating group NH2 by     166.4028111515323     
 GROUPROTATION> Rotating group AMIDE by     29.00945042674026     
 GROUPROTATION> Rotating group CH2CH32 by     140.1196064238773     
 GROUPROTATION> Rotating group 2CH2CH3 by     118.6157141813352     
Qu       4532 E=      -84.2527806560 steps=  284 RMS= 0.65501E-04 Markov E=    -85.91005514     t=      626.4
 GROUPROTATION> Rotating group NH2 by    -9.021289169841378     
 GROUPROTATION> Rotating group AMIDE by    0.7413844903759559     
 GROUPROTATION> Rotating group O2CH2CH3 by     53.33770301568253     
Qu       4533 E=      -85.9028268314 steps=  322 RMS= 0.90194E-04 Markov E=    -85.91005514     t=      626.6
 GROUPROTATION> Rotating group COO by    -144.2016168665088     
 GROUPROTATION> Rotating group NH2 by     121.4929197283749     
 GROUPROTATION> Rotating group AMIDE by     110.6274252329384     
 GROUPROTATION> Rotating group 2CH2CH3 by    -62.10920367149593     
 GROUPROTATION> Rotating group O2CH2CH3 by     93.94420791884500     
Qu       4534 E=      -84.1854759824 steps=  393 RMS= 0.90073E-04 Markov E=    -85.90282683     t=      626.8
 GROUPROTATION> Rotating group COO by    -162.9050445570307     
 GROUPROTATION> Rotating group NH2 by    -99.83122007959125     
 GROUPROTATION> Rotating group 2CH2CH3 by     23.86965219153172     
 GROUPROTATION> Rotating group O2CH2CH3 by     138.0380969441309     
Qu       4535 E=      -84.3795995073 steps=  250 RMS= 0.61001E-04 Markov E=    -84.18547598     t=      627.0
 GROUPROTATION> Rotating group COO by     110.6264152747213     
 GROUPROTATION> Rotating group CH2CH31 by    -156.6169501844802     
 GROUPROTATION> Rotating group 2CH2CH3 by     117.3429786614145     
Qu       4536 E=      -81.7399753065 steps=  251 RMS= 0.64679E-04 Markov E=    -84.37959951     t=      627.1
 GROUPROTATION> Rotating group NH2 by    -57.52962771461883     
 GROUPROTATION> Rotating group AMIDE by     52.57111706440917     
Qu       4537 E=      -84.3795995055 steps=  226 RMS= 0.59269E-04 Markov E=    -84.37959951     t=      627.2
 GROUPROTATION> Rotating group COO by     48.46197331680376     
 GROUPROTATION> Rotating group CH2CH32 by    -7.446605297562653     
 GROUPROTATION> Rotating group O2CH2CH3 by    -92.23541383820491     
Qu       4538 E=      -84.3396450885 steps=  227 RMS= 0.82302E-04 Markov E=    -84.37959951     t=      627.4
 GROUPROTATION> Rotating group COO by    -104.7960165628043     
 GROUPROTATION> Rotating group AMIDE by    -94.81978391090155     
Qu       4539 E=      -86.5777582259 steps=  247 RMS= 0.93308E-04 Markov E=    -84.33964509     t=      627.5
 GROUPROTATION> Rotating group CH2CH32 by     73.23130274923997     
Qu       4540 E=      -85.8136260839 steps=  232 RMS= 0.28442E-04 Markov E=    -86.57775823     t=      627.6
 GROUPROTATION> Rotating group COO by    -101.8616620859558     
 GROUPROTATION> Rotating group AMIDE by    -94.43015086283015     
 GROUPROTATION> Rotating group CH2CH31 by    -102.0205107596327     
 GROUPROTATION> Rotating group O2CH2CH3 by     138.9656051932816     
Qu       4541 E=      -83.6118032872 steps=  260 RMS= 0.80954E-04 Markov E=    -85.81362608     t=      627.8
 GROUPROTATION> Rotating group NH2 by     159.1212437931241     
 GROUPROTATION> Rotating group AMIDE by     111.0575279464319     
Qu       4542 E=      -83.5567951910 steps=  256 RMS= 0.36736E-04 Markov E=    -85.81362608     t=      627.9
 GROUPROTATION> Rotating group COO by    -11.30536681189170     
 GROUPROTATION> Rotating group NH2 by    -91.37291146276169     
 GROUPROTATION> Rotating group O2CH2CH3 by    -16.74153477794087     
Qu       4543 E=      -85.0174779306 steps=  225 RMS= 0.92203E-04 Markov E=    -85.81362608     t=      628.0
 GROUPROTATION> Rotating group NH2 by    -145.7991950572407     
 GROUPROTATION> Rotating group AMIDE by    -68.73948305464474     
 GROUPROTATION> Rotating group CH2CH31 by     127.2170659609557     
 GROUPROTATION> Rotating group 2CH2CH3 by    -65.74999783832729     
 GROUPROTATION> Rotating group O2CH2CH3 by     102.3204441603346     
Qu       4544 E=      -86.3378910457 steps=  325 RMS= 0.87173E-04 Markov E=    -85.01747793     t=      628.2
 GROUPROTATION> Rotating group COO by    -22.29368710344540     
 GROUPROTATION> Rotating group AMIDE by    -93.23464811135995     
Qu       4545 E=      -84.4191642895 steps=  243 RMS= 0.12307E-04 Markov E=    -86.33789105     t=      628.4
 GROUPROTATION> Rotating group COO by    -38.97234897532829     
 GROUPROTATION> Rotating group NH2 by    -25.72158418075297     
Qu       4546 E=      -86.3378910095 steps=  208 RMS= 0.63741E-04 Markov E=    -86.33789105     t=      628.5
 GROUPROTATION> Rotating group COO by     47.21476878771241     
 GROUPROTATION> Rotating group NH2 by     82.58606465111897     
 GROUPROTATION> Rotating group AMIDE by     145.4822430153899     
Qu       4547 E=      -84.2427555332 steps=  239 RMS= 0.89972E-04 Markov E=    -86.33789101     t=      628.6
 GROUPROTATION> Rotating group NH2 by     98.46678796539564     
 GROUPROTATION> Rotating group AMIDE by    -151.8245928762531     
Qu       4548 E=      -84.2427555514 steps=  220 RMS= 0.40758E-04 Markov E=    -86.33789101     t=      628.7
 GROUPROTATION> Rotating group COO by     5.612671363633002     
 GROUPROTATION> Rotating group NH2 by     132.9338240210108     
 GROUPROTATION> Rotating group CH2CH31 by     25.48859957123709     
 GROUPROTATION> Rotating group CH2CH32 by     11.43364932423038     
 GROUPROTATION> Rotating group O2CH2CH3 by     153.3190436149587     
Qu       4549 E=      -83.6825103663 steps=  357 RMS= 0.71419E-04 Markov E=    -86.33789101     t=      628.9
 GROUPROTATION> Rotating group NH2 by     114.3796006064164     
 GROUPROTATION> Rotating group 2CH2CH3 by    -130.2130870812530     
Qu       4550 E=      -81.6811081786 steps=  238 RMS= 0.39309E-04 Markov E=    -86.33789101     t=      629.1
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by     71.18267707411978     
 GROUPROTATION> Rotating group NH2 by    -112.3597747208549     
 GROUPROTATION> Rotating group AMIDE by     46.31476490434092     
 GROUPROTATION> Rotating group CH2CH32 by     86.23821535066219     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.6248603542984     
Qu       4551 E=      -74.9812709625 steps=  281 RMS= 0.64887E-04 Markov E=    -86.33789101     t=      629.2
 GROUPROTATION> Rotating group COO by     61.39328782822381     
 GROUPROTATION> Rotating group NH2 by     174.2337163230860     
 GROUPROTATION> Rotating group AMIDE by     116.6612624416361     
 GROUPROTATION> Rotating group CH2CH31 by     46.09535117185269     
 GROUPROTATION> Rotating group CH2CH32 by    -60.10033077293037     
Qu       4552 E=      -85.7739961870 steps=  263 RMS= 0.66848E-04 Markov E=    -86.33789101     t=      629.4
 GROUPROTATION> Rotating group AMIDE by    -155.8483640994437     
Qu       4553 E=      -84.4191642181 steps=  202 RMS= 0.43318E-04 Markov E=    -86.33789101     t=      629.5
 GROUPROTATION> Rotating group COO by     44.73009219810610     
 GROUPROTATION> Rotating group CH2CH31 by    -19.96155904468502     
 GROUPROTATION> Rotating group O2CH2CH3 by     112.0131814280400     
Qu       4554 E=      -85.3825481086 steps=  263 RMS= 0.56719E-04 Markov E=    -86.33789101     t=      629.7
 GROUPROTATION> Rotating group NH2 by    -34.99438638766810     
 GROUPROTATION> Rotating group CH2CH31 by     125.8719727447895     
Qu       4555 E=      -84.3501296078 steps=  227 RMS= 0.32193E-04 Markov E=    -86.33789101     t=      629.8
 GROUPROTATION> Rotating group NH2 by     34.82601703206122     
 GROUPROTATION> Rotating group CH2CH32 by    -115.6780498850589     
 GROUPROTATION> Rotating group 2CH2CH3 by     12.06041829177253     
Qu       4556 E=      -86.4298951373 steps=  202 RMS= 0.66143E-04 Markov E=    -84.35012961     t=      629.9
 GROUPROTATION> Rotating group COO by    -160.2987107424824     
 GROUPROTATION> Rotating group NH2 by    -124.7939543325257     
 GROUPROTATION> Rotating group AMIDE by    -162.9551960599333     
Qu       4557 E=      -83.5603088475 steps=  203 RMS= 0.88623E-04 Markov E=    -86.42989514     t=      630.0
 GROUPROTATION> Rotating group COO by     63.92304313478989     
 GROUPROTATION> Rotating group NH2 by     43.71743909086509     
 GROUPROTATION> Rotating group CH2CH31 by    -94.22566524208415     
 GROUPROTATION> Rotating group 2CH2CH3 by     132.1575363403601     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.1798898746991     
Qu       4558 E=      -81.6690781551 steps=  239 RMS= 0.76308E-04 Markov E=    -86.42989514     t=      630.1
 GROUPROTATION> Rotating group COO by     179.3596715935585     
 GROUPROTATION> Rotating group AMIDE by     158.5163586034223     
 GROUPROTATION> Rotating group CH2CH31 by    -165.4281197240129     
 GROUPROTATION> Rotating group CH2CH32 by     167.6404931569431     
Qu       4559 E=      -84.4216730160 steps=  232 RMS= 0.78866E-04 Markov E=    -86.42989514     t=      630.3
 GROUPROTATION> Rotating group COO by     55.43080162773921     
 GROUPROTATION> Rotating group NH2 by    -38.26054240066611     
 GROUPROTATION> Rotating group 2CH2CH3 by     119.3311442513587     
Qu       4560 E=      -85.6499753806 steps=  292 RMS= 0.73835E-04 Markov E=    -86.42989514     t=      630.4
 GROUPROTATION> Rotating group COO by    -86.55169686436624     
 GROUPROTATION> Rotating group O2CH2CH3 by    -179.2143418275988     
Qu       4561 E=      -84.6472831602 steps=  382 RMS= 0.82693E-04 Markov E=    -85.64997538     t=      630.7
 GROUPROTATION> Rotating group COO by    -68.02223290629983     
 GROUPROTATION> Rotating group NH2 by    -47.19350739283229     
 GROUPROTATION> Rotating group CH2CH31 by     162.0005530765848     
Qu       4562 E=      -86.2875698545 steps=  239 RMS= 0.93733E-04 Markov E=    -85.64997538     t=      630.8
 GROUPROTATION> Rotating group NH2 by    -100.0436108027721     
 GROUPROTATION> Rotating group AMIDE by    -34.38587749162632     
 GROUPROTATION> Rotating group CH2CH31 by    -150.6861740231710     
Qu       4563 E=      -84.6364872367 steps=  232 RMS= 0.17179E-04 Markov E=    -86.28756985     t=      630.9
 GROUPROTATION> Rotating group COO by     126.3090492005261     
 GROUPROTATION> Rotating group AMIDE by    -36.87499369010756     
 GROUPROTATION> Rotating group 2CH2CH3 by     169.9596870646513     
Qu       4564 E=      -82.7744978087 steps=  261 RMS= 0.45518E-04 Markov E=    -84.63648724     t=      631.1
 GROUPROTATION> Rotating group NH2 by     136.1236098507117     
 GROUPROTATION> Rotating group AMIDE by    -43.62136901106862     
 GROUPROTATION> Rotating group CH2CH32 by     147.4817279158360     
 GROUPROTATION> Rotating group 2CH2CH3 by     174.7455396821054     
Qu       4565 E=      -84.3527777384 steps=  284 RMS= 0.47332E-04 Markov E=    -82.77449781     t=      631.2
 GROUPROTATION> Rotating group COO by    -46.94501012170151     
 GROUPROTATION> Rotating group NH2 by    -34.61846282752231     
Qu       4566 E=      -84.3527774129 steps=  216 RMS= 0.80096E-04 Markov E=    -84.35277774     t=      631.4
 GROUPROTATION> Rotating group CH2CH31 by    -115.9260346940387     
Qu       4567 E=      -86.3406481211 steps=  229 RMS= 0.10035E-04 Markov E=    -84.35277741     t=      631.5
 GROUPROTATION> Rotating group NH2 by     124.7329842545330     
 GROUPROTATION> Rotating group AMIDE by     11.32196055965129     
 GROUPROTATION> Rotating group CH2CH31 by    -102.1733734037605     
 GROUPROTATION> Rotating group CH2CH32 by    -48.90735761518636     
 GROUPROTATION> Rotating group O2CH2CH3 by    -174.0219365319364     
Qu       4568 E=      -82.1390407815 steps=  244 RMS= 0.59091E-04 Markov E=    -86.34064812     t=      631.6
 GROUPROTATION> Rotating group NH2 by     89.00175171219166     
 GROUPROTATION> Rotating group AMIDE by     143.2195316041511     
 GROUPROTATION> Rotating group CH2CH31 by     91.18720101268069     
 GROUPROTATION> Rotating group O2CH2CH3 by     151.9890136278891     
Qu       4569 E=      -79.1285558038 steps=  232 RMS= 0.63183E-04 Markov E=    -86.34064812     t=      631.8
 GROUPROTATION> Rotating group O2CH2CH3 by     72.79116157319356     
Qu       4570 E=      -86.3406481208 steps=  293 RMS= 0.43243E-04 Markov E=    -86.34064812     t=      631.9
 GROUPROTATION> Rotating group COO by    -147.5900900469229     
 GROUPROTATION> Rotating group AMIDE by     98.90410122821878     
 GROUPROTATION> Rotating group CH2CH31 by     125.9447771498337     
 GROUPROTATION> Rotating group CH2CH32 by    -174.0272717574809     
Qu       4571 E=      -86.4065344624 steps=  270 RMS= 0.80339E-04 Markov E=    -86.34064812     t=      632.1
 GROUPROTATION> Rotating group COO by    -68.89764113010952     
 GROUPROTATION> Rotating group NH2 by    -3.306403327170397     
Qu       4572 E=      -86.4065340913 steps=  217 RMS= 0.88444E-04 Markov E=    -86.40653446     t=      632.2
 GROUPROTATION> Rotating group NH2 by     92.05460415657872     
 GROUPROTATION> Rotating group AMIDE by     109.9996998441334     
 GROUPROTATION> Rotating group CH2CH32 by     8.740841033286078     
Qu       4573 E=      -85.9514830207 steps=  248 RMS= 0.59327E-04 Markov E=    -86.40653409     t=      632.3
 GROUPROTATION> Rotating group COO by     165.0956514437193     
 GROUPROTATION> Rotating group CH2CH32 by     168.7932118549523     
Qu       4574 E=      -83.9383533781 steps=  236 RMS= 0.26028E-04 Markov E=    -85.95148302     t=      632.5
 GROUPROTATION> Rotating group COO by    -157.0364767059707     
 GROUPROTATION> Rotating group NH2 by    -71.87760226814781     
 GROUPROTATION> Rotating group 2CH2CH3 by     94.09160240486857     
 GROUPROTATION> Rotating group O2CH2CH3 by    -30.53210887665027     
Qu       4575 E=      -85.6119458979 steps=  311 RMS= 0.56883E-04 Markov E=    -85.95148302     t=      632.6
 GROUPROTATION> Rotating group NH2 by     123.9987898951071     
 GROUPROTATION> Rotating group CH2CH31 by    -116.4386742939588     
 GROUPROTATION> Rotating group 2CH2CH3 by     95.77869996568401     
Qu       4576 E=      -83.3110867954 steps=  238 RMS= 0.19884E-04 Markov E=    -85.61194590     t=      632.8
 GROUPROTATION> Rotating group COO by     41.02096515450422     
 GROUPROTATION> Rotating group NH2 by     148.3952868266461     
 GROUPROTATION> Rotating group CH2CH32 by     85.74511042684537     
Qu       4577 E=      -83.7821072813 steps=  223 RMS= 0.59663E-04 Markov E=    -85.61194590     t=      632.9
 GROUPROTATION> Rotating group COO by     100.4134572190235     
 GROUPROTATION> Rotating group NH2 by    -87.01209433389815     
 GROUPROTATION> Rotating group 2CH2CH3 by    -171.6152284281978     
 GROUPROTATION> Rotating group O2CH2CH3 by     88.99146604418735     
Qu       4578 E=      -77.9920167321 steps=  233 RMS= 0.71746E-04 Markov E=    -85.61194590     t=      633.0
 GROUPROTATION> Rotating group COO by    -143.2310406957515     
 GROUPROTATION> Rotating group CH2CH32 by     156.2070661942906     
 GROUPROTATION> Rotating group 2CH2CH3 by     96.06543992837166     
Qu       4579 E=      -83.5688671678 steps=  260 RMS= 0.61527E-04 Markov E=    -85.61194590     t=      633.2
 GROUPROTATION> Rotating group COO by    -90.49563454732186     
 GROUPROTATION> Rotating group NH2 by     74.32837059970521     
Qu       4580 E=      -85.0147668448 steps=  241 RMS= 0.98877E-04 Markov E=    -85.61194590     t=      633.3
 GROUPROTATION> Rotating group NH2 by    -6.596974933574558     
 GROUPROTATION> Rotating group CH2CH32 by     104.9672909068119     
Qu       4581 E=      -83.7144369840 steps=  237 RMS= 0.76925E-04 Markov E=    -85.01476684     t=      633.4
 GROUPROTATION> Rotating group COO by    -99.64053678972355     
 GROUPROTATION> Rotating group NH2 by     47.13713323243829     
 GROUPROTATION> Rotating group AMIDE by    -87.74484247065189     
 GROUPROTATION> Rotating group CH2CH31 by     148.8284889476064     
Qu       4582 E=      -84.9060352589 steps=  263 RMS= 0.88521E-04 Markov E=    -83.71443698     t=      633.6
 GROUPROTATION> Rotating group COO by    -66.51579543208263     
 GROUPROTATION> Rotating group NH2 by     122.2077732352556     
 GROUPROTATION> Rotating group CH2CH31 by    -5.870040768183475     
Qu       4583 E=      -84.4170063146 steps=  209 RMS= 0.42771E-04 Markov E=    -84.90603526     t=      633.7
 GROUPROTATION> Rotating group COO by    -138.9662462085373     
 GROUPROTATION> Rotating group O2CH2CH3 by     169.0229029017153     
Qu       4584 E=      -83.4195954808 steps=  267 RMS= 0.52883E-04 Markov E=    -84.41700631     t=      633.9
 GROUPROTATION> Rotating group COO by     96.40359177470670     
 GROUPROTATION> Rotating group NH2 by    -53.02533519982539     
 GROUPROTATION> Rotating group AMIDE by     57.02702126709710     
Qu       4585 E=      -84.4151066321 steps=  239 RMS= 0.23374E-04 Markov E=    -84.41700631     t=      634.0
 GROUPROTATION> Rotating group COO by     56.16035767374348     
 GROUPROTATION> Rotating group NH2 by     176.7121756790778     
Qu       4586 E=      -84.9034451537 steps=  229 RMS= 0.84729E-04 Markov E=    -84.41510663     t=      634.1
 GROUPROTATION> Rotating group NH2 by     21.97634662261965     
 GROUPROTATION> Rotating group CH2CH31 by    -39.18815461350844     
 GROUPROTATION> Rotating group CH2CH32 by    -118.1693911663598     
Qu       4587 E=      -84.5841811879 steps=  225 RMS= 0.76606E-04 Markov E=    -84.90344515     t=      634.2
 GROUPROTATION> Rotating group COO by     54.77666216198949     
 GROUPROTATION> Rotating group NH2 by    -149.3254749453975     
 GROUPROTATION> Rotating group CH2CH31 by     109.5106837650373     
Qu       4588 E=      -85.6094464259 steps=  219 RMS= 0.80959E-04 Markov E=    -84.58418119     t=      634.4
 GROUPROTATION> Rotating group COO by    -7.228528324057333     
Qu       4589 E=      -85.6094463232 steps=  185 RMS= 0.87695E-04 Markov E=    -85.60944643     t=      634.5
 GROUPROTATION> Rotating group COO by    -156.2887689441281     
 GROUPROTATION> Rotating group NH2 by     119.7083280988030     
Qu       4590 E=      -85.0169885764 steps=  205 RMS= 0.32960E-04 Markov E=    -85.60944632     t=      634.6
 GROUPROTATION> Rotating group COO by     162.2042338473961     
 GROUPROTATION> Rotating group NH2 by     8.857232128560044     
 GROUPROTATION> Rotating group AMIDE by     146.6867629669130     
 GROUPROTATION> Rotating group CH2CH31 by    -48.70623076271076     
 GROUPROTATION> Rotating group CH2CH32 by    -176.0119591564747     
 GROUPROTATION> Rotating group O2CH2CH3 by    -117.8174792646548     
Qu       4591 E=      -83.7442742945 steps=  289 RMS= 0.38646E-04 Markov E=    -85.01698858     t=      634.7
 GROUPROTATION> Rotating group COO by    -162.5821193981612     
 GROUPROTATION> Rotating group NH2 by     17.80812226018329     
 GROUPROTATION> Rotating group AMIDE by     83.17025715472506     
Qu       4592 E=      -85.0544412301 steps=  254 RMS= 0.23454E-04 Markov E=    -85.01698858     t=      634.9
 GROUPROTATION> Rotating group COO by     158.7389613028414     
 GROUPROTATION> Rotating group NH2 by     30.55090238872540     
 GROUPROTATION> Rotating group CH2CH31 by     11.42507207148213     
 GROUPROTATION> Rotating group O2CH2CH3 by    -142.7471623337697     
Qu       4593 E=      -85.9887848430 steps=  297 RMS= 0.71406E-04 Markov E=    -85.05444123     t=      635.1
 GROUPROTATION> Rotating group COO by     98.44128364100091     
Qu       4594 E=      -85.9894084207 steps=  220 RMS= 0.78493E-04 Markov E=    -85.98878484     t=      635.2
 GROUPROTATION> Rotating group NH2 by    -26.80527798137422     
 GROUPROTATION> Rotating group O2CH2CH3 by    -122.4493378261336     
Qu       4595 E=      -84.0673881932 steps=  307 RMS= 0.51028E-04 Markov E=    -85.98940842     t=      635.4
 GROUPROTATION> Rotating group NH2 by    -86.38101606390993     
 GROUPROTATION> Rotating group AMIDE by     110.0531602824532     
 GROUPROTATION> Rotating group CH2CH32 by     83.46616362833673     
Qu       4596 E=      -82.1042833651 steps=  247 RMS= 0.84746E-04 Markov E=    -85.98940842     t=      635.5
 GROUPROTATION> Rotating group COO by    -41.48029203425890     
 GROUPROTATION> Rotating group NH2 by    -17.44868441023632     
 GROUPROTATION> Rotating group CH2CH31 by     85.03647204971328     
 GROUPROTATION> Rotating group 2CH2CH3 by     20.77577761119361     
Qu       4597 E=      -86.1719517887 steps=  229 RMS= 0.31432E-04 Markov E=    -85.98940842     t=      635.6
 GROUPROTATION> Rotating group COO by    -128.9587112232205     
 GROUPROTATION> Rotating group NH2 by     134.4585239009901     
 GROUPROTATION> Rotating group CH2CH32 by    -136.3967221135217     
Qu       4598 E=      -85.1547769774 steps=  204 RMS= 0.94830E-04 Markov E=    -86.17195179     t=      635.7
 GROUPROTATION> Rotating group COO by    -58.25301871935321     
 GROUPROTATION> Rotating group NH2 by     164.0824319970115     
 GROUPROTATION> Rotating group CH2CH32 by     171.7431291393911     
Qu       4599 E=      -85.0174779315 steps=  259 RMS= 0.49544E-04 Markov E=    -86.17195179     t=      635.9
 GROUPROTATION> Rotating group NH2 by     91.27607363436054     
 GROUPROTATION> Rotating group CH2CH31 by     53.36112674075303     
 GROUPROTATION> Rotating group 2CH2CH3 by     85.27891589446655     
 GROUPROTATION> Rotating group O2CH2CH3 by    -1.586966521509645     
Qu       4600 E=      -85.2213189373 steps=  254 RMS= 0.80157E-04 Markov E=    -86.17195179     t=      636.0
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     19.19502738256175     
 GROUPROTATION> Rotating group NH2 by     8.147674369714007     
 GROUPROTATION> Rotating group CH2CH31 by    -8.938707694556118     
 GROUPROTATION> Rotating group 2CH2CH3 by     119.5409378122001     
Qu       4601 E=      -85.3819362468 steps=  256 RMS= 0.62564E-04 Markov E=    -86.17195179     t=      636.2
 GROUPROTATION> Rotating group COO by    -98.25025988866804     
 GROUPROTATION> Rotating group NH2 by     33.70764851142868     
 GROUPROTATION> Rotating group O2CH2CH3 by    -63.54044869534745     
Qu       4602 E=      -86.1680190699 steps=  294 RMS= 0.51912E-04 Markov E=    -85.38193625     t=      636.4
 GROUPROTATION> Rotating group NH2 by     137.7831504191352     
 GROUPROTATION> Rotating group AMIDE by     134.3848033908320     
 GROUPROTATION> Rotating group CH2CH32 by     51.22858434673763     
Qu       4603 E=      -82.8007737086 steps=  250 RMS= 0.67216E-04 Markov E=    -86.16801907     t=      636.5
Qu       4604 E=      -86.1680190699 steps=    0 RMS= 0.51912E-04 Markov E=    -86.16801907     t=      636.5
 GROUPROTATION> Rotating group COO by     78.52010338141048     
 GROUPROTATION> Rotating group NH2 by    -136.5390952151117     
Qu       4605 E=      -86.5739600751 steps=  219 RMS= 0.92755E-04 Markov E=    -86.16801907     t=      636.6
 GROUPROTATION> Rotating group COO by    -154.2143498355776     
 GROUPROTATION> Rotating group NH2 by     176.6334490568920     
 GROUPROTATION> Rotating group CH2CH32 by    -120.0655367354924     
Qu       4606 E=      -85.5538666878 steps=  225 RMS= 0.85348E-04 Markov E=    -86.57396008     t=      636.8
 GROUPROTATION> Rotating group NH2 by     94.18389147437023     
 GROUPROTATION> Rotating group CH2CH31 by     14.67799281110324     
 GROUPROTATION> Rotating group 2CH2CH3 by     65.71303488892215     
 GROUPROTATION> Rotating group O2CH2CH3 by    -46.69649965933703     
Qu       4607 E=      -86.1680190702 steps=  256 RMS= 0.42605E-04 Markov E=    -86.57396008     t=      636.9
 GROUPROTATION> Rotating group COO by    -95.01951949197949     
 GROUPROTATION> Rotating group CH2CH31 by     155.9496625333339     
 GROUPROTATION> Rotating group CH2CH32 by     167.8569635745251     
Qu       4608 E=      -85.8016527773 steps=  259 RMS= 0.92925E-04 Markov E=    -86.16801907     t=      637.1
 GROUPROTATION> Rotating group COO by    -159.8013067471440     
 GROUPROTATION> Rotating group CH2CH31 by     38.53460105846461     
Qu       4609 E=      -85.8039979027 steps=  200 RMS= 0.98523E-04 Markov E=    -85.80165278     t=      637.2
 GROUPROTATION> Rotating group COO by     107.8451062431859     
 GROUPROTATION> Rotating group NH2 by     48.78600653911295     
 GROUPROTATION> Rotating group AMIDE by     146.0368616665122     
 GROUPROTATION> Rotating group CH2CH32 by    -89.00518084057855     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.8945753385440     
Qu       4610 E=      -82.0450801571 steps=  253 RMS= 0.48814E-04 Markov E=    -85.80399790     t=      637.3
 GROUPROTATION> Rotating group COO by     45.41554440033121     
 GROUPROTATION> Rotating group NH2 by     56.07460820409098     
Qu       4611 E=      -85.8039979531 steps=  209 RMS= 0.92828E-04 Markov E=    -85.80399790     t=      637.4
 GROUPROTATION> Rotating group COO by    -64.47951119092778     
 GROUPROTATION> Rotating group CH2CH31 by    -157.0267517656860     
 GROUPROTATION> Rotating group O2CH2CH3 by     9.751530378879707     
Qu       4612 E=      -85.4094948862 steps=  238 RMS= 0.65020E-04 Markov E=    -85.80399795     t=      637.5
 GROUPROTATION> Rotating group COO by     153.7365807526208     
 GROUPROTATION> Rotating group NH2 by    -155.2491584818432     
 GROUPROTATION> Rotating group CH2CH32 by     66.05050330590093     
Qu       4613 E=      -85.8136260837 steps=  256 RMS= 0.48616E-04 Markov E=    -85.40949489     t=      637.7
 GROUPROTATION> Rotating group NH2 by     75.64743991849568     
 GROUPROTATION> Rotating group AMIDE by    -101.6705828929141     
 GROUPROTATION> Rotating group CH2CH31 by    -177.3559347449589     
Qu       4614 E=      -84.2427555499 steps=  277 RMS= 0.75886E-04 Markov E=    -85.81362608     t=      637.8
 GROUPROTATION> Rotating group COO by     137.2708152248717     
 GROUPROTATION> Rotating group NH2 by    -16.66003696751434     
 GROUPROTATION> Rotating group AMIDE by     55.43015525795919     
 GROUPROTATION> Rotating group 2CH2CH3 by    -179.1859473908738     
Qu       4615 E=      -83.0832028618 steps=  297 RMS= 0.52623E-04 Markov E=    -84.24275555     t=      638.0
 GROUPROTATION> Rotating group COO by     135.5751814976512     
 GROUPROTATION> Rotating group NH2 by     94.68147610671730     
 GROUPROTATION> Rotating group CH2CH31 by     114.8984937495575     
 GROUPROTATION> Rotating group O2CH2CH3 by     148.9447672981798     
Qu       4616 E=      -78.6797027203 steps=  279 RMS= 0.81415E-04 Markov E=    -84.24275555     t=      638.2
 GROUPROTATION> Rotating group COO by     170.0543353305987     
 GROUPROTATION> Rotating group CH2CH31 by     161.6728246133042     
Qu       4617 E=      -82.2741126625 steps=  209 RMS= 0.62899E-04 Markov E=    -84.24275555     t=      638.3
 GROUPROTATION> Rotating group COO by    -165.5844473170219     
 GROUPROTATION> Rotating group NH2 by     11.11494567204222     
 GROUPROTATION> Rotating group CH2CH31 by    -152.6264190237223     
 GROUPROTATION> Rotating group O2CH2CH3 by     169.9803491914488     
Qu       4618 E=      -79.5798452006 steps=  212 RMS= 0.42229E-04 Markov E=    -84.24275555     t=      638.4
 GROUPROTATION> Rotating group COO by    -86.66959825259509     
 GROUPROTATION> Rotating group NH2 by    -30.16087844420128     
 GROUPROTATION> Rotating group AMIDE by    -110.3849506893465     
 GROUPROTATION> Rotating group CH2CH31 by    -88.56198759286454     
 GROUPROTATION> Rotating group CH2CH32 by    -47.82680750256910     
Qu       4619 E=      -85.4096338999 steps=  270 RMS= 0.66432E-04 Markov E=    -84.24275555     t=      638.6
 GROUPROTATION> Rotating group COO by    -92.38075641669936     
 GROUPROTATION> Rotating group 2CH2CH3 by     114.1657206829085     
Qu       4620 E=      -85.9917711169 steps=  261 RMS= 0.99913E-04 Markov E=    -85.40963390     t=      638.7
 GROUPROTATION> Rotating group COO by    -142.0763440213738     
 GROUPROTATION> Rotating group NH2 by    -102.2864270604319     
 GROUPROTATION> Rotating group 2CH2CH3 by    -170.1739440656440     
 GROUPROTATION> Rotating group O2CH2CH3 by    -138.0012303017240     
Qu       4621 E=      -83.7521060019 steps=  328 RMS= 0.68957E-04 Markov E=    -85.99177112     t=      638.9
 GROUPROTATION> Rotating group COO by     98.24033531034686     
 GROUPROTATION> Rotating group CH2CH31 by     59.43168094377150     
Qu       4622 E=      -85.9887643097 steps=  242 RMS= 0.60675E-04 Markov E=    -85.99177112     t=      639.0
 GROUPROTATION> Rotating group COO by    -86.32407641077721     
 GROUPROTATION> Rotating group NH2 by     24.96604951832049     
 GROUPROTATION> Rotating group AMIDE by     82.46570896112289     
 GROUPROTATION> Rotating group 2CH2CH3 by     99.55768316497240     
Qu       4623 E=      -83.2771416987 steps=  264 RMS= 0.63778E-04 Markov E=    -85.98876431     t=      639.2
 GROUPROTATION> Rotating group COO by     83.99046352808755     
 GROUPROTATION> Rotating group NH2 by    -27.95980625601494     
 GROUPROTATION> Rotating group CH2CH31 by    -61.95999950163313     
 GROUPROTATION> Rotating group 2CH2CH3 by     72.83457701008440     
Qu       4624 E=      -82.9531287656 steps=  264 RMS= 0.50283E-04 Markov E=    -85.98876431     t=      639.3
 GROUPROTATION> Rotating group COO by     48.13346980677562     
 GROUPROTATION> Rotating group NH2 by     98.00780988928054     
 GROUPROTATION> Rotating group AMIDE by    -98.63797491235995     
 GROUPROTATION> Rotating group CH2CH31 by     4.483900166296135     
 GROUPROTATION> Rotating group 2CH2CH3 by     136.1527964824840     
Qu       4625 E=      -80.8958435104 steps=  243 RMS= 0.87288E-04 Markov E=    -85.98876431     t=      639.5
 GROUPROTATION> Rotating group NH2 by    -102.4242101956406     
Qu       4626 E=      -86.7132982728 steps=  208 RMS= 0.75884E-04 Markov E=    -85.98876431     t=      639.6
 GROUPROTATION> Rotating group COO by    -119.9912500890893     
 GROUPROTATION> Rotating group AMIDE by    -131.3270508593419     
 GROUPROTATION> Rotating group CH2CH31 by     174.1257321652336     
 GROUPROTATION> Rotating group CH2CH32 by     51.24142025368153     
Qu       4627 E=      -83.2560499592 steps=  247 RMS= 0.41140E-04 Markov E=    -86.71329827     t=      639.7
 GROUPROTATION> Rotating group COO by     90.81385863217481     
 GROUPROTATION> Rotating group AMIDE by     93.86487688465694     
 GROUPROTATION> Rotating group CH2CH31 by     42.44057618543490     
 GROUPROTATION> Rotating group 2CH2CH3 by     121.6303759729890     
Qu       4628 E=      -83.7521060014 steps=  318 RMS= 0.95689E-04 Markov E=    -86.71329827     t=      639.9
 GROUPROTATION> Rotating group AMIDE by    -101.9175010064090     
Qu       4629 E=      -84.5680382888 steps=  232 RMS= 0.53643E-04 Markov E=    -86.71329827     t=      640.0
 GROUPROTATION> Rotating group COO by    -69.76915084569973     
 GROUPROTATION> Rotating group NH2 by    -170.7814038234351     
 GROUPROTATION> Rotating group AMIDE by    -50.94270677122579     
 GROUPROTATION> Rotating group CH2CH31 by     103.1995362486933     
 GROUPROTATION> Rotating group CH2CH32 by     172.3631047062294     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.90154066747558     
Qu       4630 E=      -82.0154687582 steps=  272 RMS= 0.61937E-04 Markov E=    -86.71329827     t=      640.2
 GROUPROTATION> Rotating group COO by     119.1574209562391     
 GROUPROTATION> Rotating group AMIDE by     92.99348329089577     
 GROUPROTATION> Rotating group 2CH2CH3 by    -91.76642738563119     
Qu       4631 E=      -85.7829217129 steps=  299 RMS= 0.65022E-04 Markov E=    -86.71329827     t=      640.4
 GROUPROTATION> Rotating group COO by     94.58945717743032     
 GROUPROTATION> Rotating group NH2 by     118.3182789743761     
 GROUPROTATION> Rotating group AMIDE by    -36.62424964436794     
 GROUPROTATION> Rotating group CH2CH32 by     151.0545370516362     
Qu       4632 E=      -85.5229137342 steps=  252 RMS= 0.20537E-04 Markov E=    -85.78292171     t=      640.5
 GROUPROTATION> Rotating group COO by     166.2095205739475     
 GROUPROTATION> Rotating group AMIDE by     71.86781495352170     
 GROUPROTATION> Rotating group O2CH2CH3 by    -63.82548274430356     
Qu       4633 E=      -84.1125836149 steps=  314 RMS= 0.56765E-04 Markov E=    -85.52291373     t=      640.7
 GROUPROTATION> Rotating group COO by     19.00091090204852     
 GROUPROTATION> Rotating group NH2 by    -75.79348803443020     
 GROUPROTATION> Rotating group CH2CH32 by     119.0799185007543     
 GROUPROTATION> Rotating group O2CH2CH3 by     62.04900821823651     
Qu       4634 E=      -86.2544895661 steps=  274 RMS= 0.83560E-04 Markov E=    -85.52291373     t=      640.8
 GROUPROTATION> Rotating group AMIDE by     50.80098764274821     
 GROUPROTATION> Rotating group CH2CH32 by     19.76156726907767     
 GROUPROTATION> Rotating group O2CH2CH3 by     114.5593519625213     
Qu       4635 E=      -82.0757625729 steps=  314 RMS= 0.90240E-04 Markov E=    -86.25448957     t=      641.0
 GROUPROTATION> Rotating group COO by     117.1507644350418     
 GROUPROTATION> Rotating group O2CH2CH3 by     69.46811663815072     
Qu       4636 E=      -86.2565820491 steps=  272 RMS= 0.78173E-04 Markov E=    -86.25448957     t=      641.2
 GROUPROTATION> Rotating group AMIDE by     107.9172465626766     
Qu       4637 E=      -86.2490605192 steps=  250 RMS= 0.85027E-04 Markov E=    -86.25658205     t=      641.3
 GROUPROTATION> Rotating group AMIDE by     172.5300074615411     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.7870062338261     
Qu       4638 E=      -81.8852496831 steps=  299 RMS= 0.72140E-04 Markov E=    -86.24906052     t=      641.5
 GROUPROTATION> Rotating group NH2 by     72.85145410327232     
Qu       4639 E=      -81.7340335050 steps=  204 RMS= 0.90666E-04 Markov E=    -81.88524968     t=      641.6
 GROUPROTATION> Rotating group COO by     133.7493334450183     
 GROUPROTATION> Rotating group NH2 by     126.6770213040209     
 GROUPROTATION> Rotating group AMIDE by    -159.8080483614842     
Qu       4640 E=      -83.0024374773 steps=  216 RMS= 0.91163E-04 Markov E=    -81.88524968     t=      641.7
 GROUPROTATION> Rotating group NH2 by     121.5669156136883     
 GROUPROTATION> Rotating group CH2CH32 by     178.7339555633035     
 GROUPROTATION> Rotating group 2CH2CH3 by    -175.1350967100684     
Qu       4641 E=      -85.1215645285 steps=  289 RMS= 0.81442E-04 Markov E=    -83.00243748     t=      641.9
 GROUPROTATION> Rotating group COO by     176.5110260243655     
 GROUPROTATION> Rotating group CH2CH31 by     167.5699123468844     
Qu       4642 E=      -82.7798722773 steps=  241 RMS= 0.43511E-04 Markov E=    -85.12156453     t=      642.0
 GROUPROTATION> Rotating group COO by     19.86847304778241     
 GROUPROTATION> Rotating group NH2 by    -47.45549791231827     
 GROUPROTATION> Rotating group AMIDE by     128.2609619680697     
 GROUPROTATION> Rotating group CH2CH31 by    -168.2759957305929     
Qu       4643 E=      -82.8697560015 steps=  281 RMS= 0.49343E-04 Markov E=    -82.77987228     t=      642.2
 GROUPROTATION> Rotating group NH2 by     82.77924894260092     
 GROUPROTATION> Rotating group AMIDE by     18.79945981202267     
 GROUPROTATION> Rotating group CH2CH31 by     85.63352901935873     
Qu       4644 E=      -81.3888517325 steps=  275 RMS= 0.63687E-04 Markov E=    -82.86975600     t=      642.3
 GROUPROTATION> Rotating group COO by     43.53815432779360     
 GROUPROTATION> Rotating group AMIDE by    -167.1341972587388     
 GROUPROTATION> Rotating group CH2CH32 by    -138.9026860380718     
 GROUPROTATION> Rotating group O2CH2CH3 by    -37.84895980914247     
Qu       4645 E=      -84.9841900387 steps=  242 RMS= 0.41612E-04 Markov E=    -82.86975600     t=      642.5
 GROUPROTATION> Rotating group COO by     119.0450607558712     
 GROUPROTATION> Rotating group CH2CH32 by     19.39528195892517     
Qu       4646 E=      -84.9849049708 steps=  215 RMS= 0.86800E-04 Markov E=    -84.98419004     t=      642.6
 GROUPROTATION> Rotating group COO by     163.1346276277143     
 GROUPROTATION> Rotating group NH2 by     14.05853026324668     
 GROUPROTATION> Rotating group AMIDE by     164.1532611804707     
Qu       4647 E=      -82.7633520904 steps=  204 RMS= 0.88793E-04 Markov E=    -84.98490497     t=      642.7
 GROUPROTATION> Rotating group NH2 by     121.9476018216929     
 GROUPROTATION> Rotating group CH2CH31 by     18.26194628719593     
Qu       4648 E=      -85.7740310352 steps=  219 RMS= 0.39082E-04 Markov E=    -84.98490497     t=      642.8
 GROUPROTATION> Rotating group COO by     13.13215716825243     
 GROUPROTATION> Rotating group AMIDE by     177.3994313012512     
 GROUPROTATION> Rotating group CH2CH31 by     34.66601239707097     
Qu       4649 E=      -83.6812013790 steps=  207 RMS= 0.89798E-04 Markov E=    -85.77403104     t=      642.9
 GROUPROTATION> Rotating group NH2 by    -102.2603764356506     
Qu       4650 E=      -84.9849050125 steps=  212 RMS= 0.52514E-04 Markov E=    -85.77403104     t=      643.0
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by     8.896969406437769     
 GROUPROTATION> Rotating group CH2CH31 by    -106.5935113015231     
 GROUPROTATION> Rotating group 2CH2CH3 by     123.1174866609551     
 GROUPROTATION> Rotating group O2CH2CH3 by     129.6110632810130     
Qu       4651 E=      -79.4334126862 steps=  288 RMS= 0.65951E-04 Markov E=    -85.77403104     t=      643.2
 GROUPROTATION> Rotating group COO by    -136.7052856798015     
 GROUPROTATION> Rotating group NH2 by    -144.7096948577193     
 GROUPROTATION> Rotating group CH2CH32 by     143.7551086563345     
Qu       4652 E=      -85.1218627753 steps=  209 RMS= 0.80793E-04 Markov E=    -85.77403104     t=      643.3
 GROUPROTATION> Rotating group COO by     80.46472848244449     
 GROUPROTATION> Rotating group AMIDE by     145.0088589070947     
Qu       4653 E=      -83.6812014324 steps=  237 RMS= 0.68288E-04 Markov E=    -85.77403104     t=      643.4
 GROUPROTATION> Rotating group COO by    -47.20502768858372     
 GROUPROTATION> Rotating group NH2 by    -51.43618813928197     
 GROUPROTATION> Rotating group CH2CH31 by    -127.1779221425824     
 GROUPROTATION> Rotating group CH2CH32 by    -30.46727278184177     
 GROUPROTATION> Rotating group O2CH2CH3 by    -115.7418170220123     
Qu       4654 E=      -83.3567218163 steps=  219 RMS= 0.40892E-04 Markov E=    -85.77403104     t=      643.6
 GROUPROTATION> Rotating group COO by    -158.2778908257878     
 GROUPROTATION> Rotating group NH2 by    -4.494246022595361     
 GROUPROTATION> Rotating group O2CH2CH3 by     147.6496057300472     
Qu       4655 E=      -85.9714819828 steps=  245 RMS= 0.49629E-04 Markov E=    -85.77403104     t=      643.7
 GROUPROTATION> Rotating group NH2 by    -74.38138059442954     
 GROUPROTATION> Rotating group AMIDE by    -63.69865035326583     
 GROUPROTATION> Rotating group CH2CH32 by     146.7936111237727     
Qu       4656 E=      -86.9881426349 steps=  313 RMS= 0.70585E-04 Markov E=    -85.97148198     t=      643.9
 GROUPROTATION> Rotating group NH2 by     51.06021581762779     
 GROUPROTATION> Rotating group CH2CH31 by    -95.72219185376279     
 GROUPROTATION> Rotating group CH2CH32 by    -28.18005310780036     
 GROUPROTATION> Rotating group O2CH2CH3 by     109.5604610293458     
Qu       4657 E=      -84.7357197626 steps=  263 RMS= 0.81915E-04 Markov E=    -86.98814263     t=      644.0
 GROUPROTATION> Rotating group NH2 by     11.10675403709998     
 GROUPROTATION> Rotating group AMIDE by    -5.980782535542533     
 GROUPROTATION> Rotating group CH2CH31 by    -129.1800393807380     
 GROUPROTATION> Rotating group CH2CH32 by    -50.69413157904067     
 GROUPROTATION> Rotating group 2CH2CH3 by     76.08064878946617     
Qu       4658 E=      -85.2889384389 steps=  266 RMS= 0.85166E-04 Markov E=    -86.98814263     t=      644.2
 GROUPROTATION> Rotating group NH2 by    -2.520096888797247     
 GROUPROTATION> Rotating group CH2CH31 by     141.1637634388475     
 GROUPROTATION> Rotating group O2CH2CH3 by     138.1381522559407     
Qu       4659 E=      -82.6337322673 steps=  210 RMS= 0.44545E-04 Markov E=    -86.98814263     t=      644.3
 GROUPROTATION> Rotating group COO by    -42.07952567887302     
 GROUPROTATION> Rotating group NH2 by     124.5396494371122     
 GROUPROTATION> Rotating group AMIDE by     105.2591747438052     
 GROUPROTATION> Rotating group CH2CH31 by    -164.1293639136458     
 GROUPROTATION> Rotating group CH2CH32 by     42.00106447990971     
 GROUPROTATION> Rotating group O2CH2CH3 by    -22.05012681105103     
Qu       4660 E=      -85.3190840530 steps=  266 RMS= 0.96307E-04 Markov E=    -86.98814263     t=      644.5
 GROUPROTATION> Rotating group NH2 by    -102.3160661995896     
 GROUPROTATION> Rotating group 2CH2CH3 by     153.7489516506380     
 GROUPROTATION> Rotating group O2CH2CH3 by     115.9397006918262     
Qu       4661 E=      -77.1646489933 steps=  208 RMS= 0.90408E-04 Markov E=    -86.98814263     t=      644.6
 GROUPROTATION> Rotating group COO by     1.326811939999128     
Qu       4662 E=      -86.9881425947 steps=  136 RMS= 0.95096E-04 Markov E=    -86.98814263     t=      644.6
 GROUPROTATION> Rotating group COO by    -177.8697463206196     
 GROUPROTATION> Rotating group CH2CH31 by     47.13444791745648     
 GROUPROTATION> Rotating group CH2CH32 by     97.02742497622759     
Qu       4663 E=      -86.2469708623 steps=  219 RMS= 0.45083E-04 Markov E=    -86.98814259     t=      644.8
 GROUPROTATION> Rotating group COO by     7.900236352236579     
 GROUPROTATION> Rotating group NH2 by     168.5853530774837     
 GROUPROTATION> Rotating group CH2CH31 by    -17.01751792099730     
 GROUPROTATION> Rotating group CH2CH32 by    -137.3408714609077     
Qu       4664 E=      -86.2850830325 steps=  215 RMS= 0.74138E-04 Markov E=    -86.24697086     t=      644.9
 GROUPROTATION> Rotating group COO by     66.36048611091205     
 GROUPROTATION> Rotating group CH2CH31 by    -33.82924873951350     
 GROUPROTATION> Rotating group CH2CH32 by    -9.251399591354938     
Qu       4665 E=      -86.2850832050 steps=  234 RMS= 0.87839E-04 Markov E=    -86.28508303     t=      645.0
 GROUPROTATION> Rotating group COO by     130.4460469773767     
 GROUPROTATION> Rotating group NH2 by    -147.0676194392621     
 GROUPROTATION> Rotating group AMIDE by     161.6810334551909     
 GROUPROTATION> Rotating group CH2CH31 by    -157.2704013888392     
 GROUPROTATION> Rotating group 2CH2CH3 by     41.76738466510905     
 GROUPROTATION> Rotating group O2CH2CH3 by     7.938506909416726     
Qu       4666 E=      -83.4732879054 steps=  286 RMS= 0.61914E-04 Markov E=    -86.28508320     t=      645.2
 GROUPROTATION> Rotating group COO by    -38.25924301845517     
 GROUPROTATION> Rotating group NH2 by     20.96975040568267     
Qu       4667 E=      -86.2850831997 steps=  207 RMS= 0.80644E-04 Markov E=    -86.28508320     t=      645.3
 GROUPROTATION> Rotating group CH2CH31 by    -43.34191000276267     
Qu       4668 E=      -86.2850832041 steps=  222 RMS= 0.70682E-04 Markov E=    -86.28508320     t=      645.4
 GROUPROTATION> Rotating group NH2 by     13.37050304883429     
 GROUPROTATION> Rotating group AMIDE by     73.30028196239466     
 GROUPROTATION> Rotating group CH2CH31 by    -94.01983461212208     
 GROUPROTATION> Rotating group 2CH2CH3 by     72.48061314538452     
Qu       4669 E=      -84.6467128171 steps=  247 RMS= 0.63248E-04 Markov E=    -86.28508320     t=      645.6
 GROUPROTATION> Rotating group AMIDE by     166.2017397530940     
 GROUPROTATION> Rotating group CH2CH31 by     86.96382457434713     
Qu       4670 E=      -80.7432927172 steps=  223 RMS= 0.97932E-04 Markov E=    -86.28508320     t=      645.7
 GROUPROTATION> Rotating group AMIDE by    -168.2850038615112     
Qu       4671 E=      -84.6011679408 steps=  215 RMS= 0.72625E-04 Markov E=    -86.28508320     t=      645.8
 GROUPROTATION> Rotating group COO by    -152.5365659119846     
 GROUPROTATION> Rotating group AMIDE by     53.24413621672922     
Qu       4672 E=      -86.2865057148 steps=  245 RMS= 0.56604E-04 Markov E=    -86.28508320     t=      645.9
 GROUPROTATION> Rotating group COO by     175.9938169925861     
 GROUPROTATION> Rotating group AMIDE by    -157.2760490063399     
Qu       4673 E=      -84.6011679362 steps=  204 RMS= 0.69970E-04 Markov E=    -86.28650571     t=      646.0
 GROUPROTATION> Rotating group CH2CH31 by     3.353045659031300     
 GROUPROTATION> Rotating group O2CH2CH3 by     32.71415990413553     
Qu       4674 E=      -86.2865056015 steps=  247 RMS= 0.99259E-04 Markov E=    -86.28650571     t=      646.2
 GROUPROTATION> Rotating group NH2 by     27.71671015526623     
 GROUPROTATION> Rotating group AMIDE by    -118.0406943525697     
 GROUPROTATION> Rotating group CH2CH32 by    -48.76817737554440     
 GROUPROTATION> Rotating group 2CH2CH3 by    -145.5189777435633     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.9259766397385     
Qu       4675 E=      -79.7372869178 steps=  234 RMS= 0.46388E-04 Markov E=    -86.28650560     t=      646.3
 GROUPROTATION> Rotating group COO by    -18.09868256462388     
 GROUPROTATION> Rotating group NH2 by     92.49549172248929     
 GROUPROTATION> Rotating group AMIDE by     130.4792355365560     
 GROUPROTATION> Rotating group 2CH2CH3 by    -81.70519180263322     
Qu       4676 E=      -83.8107615158 steps=  333 RMS= 0.60258E-04 Markov E=    -86.28650560     t=      646.5
 GROUPROTATION> Rotating group NH2 by     106.3285629063489     
 GROUPROTATION> Rotating group O2CH2CH3 by    -3.092389300105065     
Qu       4677 E=      -85.9354176035 steps=  211 RMS= 0.64340E-04 Markov E=    -86.28650560     t=      646.6
 GROUPROTATION> Rotating group COO by    -155.1116432685561     
 GROUPROTATION> Rotating group NH2 by     32.90041251981722     
 GROUPROTATION> Rotating group CH2CH32 by     37.87038824054205     
 GROUPROTATION> Rotating group 2CH2CH3 by    -151.5886395842030     
Qu       4678 E=      -84.0367773880 steps=  290 RMS= 0.70134E-04 Markov E=    -85.93541760     t=      646.8
 GROUPROTATION> Rotating group COO by     97.06793933288893     
 GROUPROTATION> Rotating group NH2 by     65.27867057630918     
 GROUPROTATION> Rotating group AMIDE by     20.75670086029720     
 GROUPROTATION> Rotating group CH2CH32 by     56.11349435117450     
 GROUPROTATION> Rotating group 2CH2CH3 by     143.9208860205220     
Qu       4679 E=      -84.1196577945 steps=  265 RMS= 0.93950E-04 Markov E=    -84.03677739     t=      646.9
 GROUPROTATION> Rotating group CH2CH31 by    -120.8657648718311     
 GROUPROTATION> Rotating group CH2CH32 by    -115.1797038760062     
 GROUPROTATION> Rotating group 2CH2CH3 by    -167.3896954442046     
Qu       4680 E=      -81.9989130651 steps=  280 RMS= 0.87405E-04 Markov E=    -84.11965779     t=      647.1
 GROUPROTATION> Rotating group COO by    -93.03410413964792     
 GROUPROTATION> Rotating group NH2 by    -104.0689276045961     
Qu       4681 E=      -83.2717635725 steps=  221 RMS= 0.98529E-04 Markov E=    -84.11965779     t=      647.2
 GROUPROTATION> Rotating group COO by     64.73204832689805     
 GROUPROTATION> Rotating group CH2CH31 by    -88.78267515336555     
 GROUPROTATION> Rotating group 2CH2CH3 by    7.8520479933583687E-002
Qu       4682 E=      -83.3171262866 steps=  245 RMS= 0.39646E-04 Markov E=    -83.27176357     t=      647.4
 GROUPROTATION> Rotating group NH2 by     32.44840944342631     
 GROUPROTATION> Rotating group AMIDE by     161.2301342486389     
 GROUPROTATION> Rotating group O2CH2CH3 by     151.9970960809984     
Qu       4683 E=      -79.6641076328 steps=  219 RMS= 0.75279E-04 Markov E=    -83.31712629     t=      647.5
 GROUPROTATION> Rotating group COO by    -106.5949849729111     
 GROUPROTATION> Rotating group NH2 by     16.47313177598101     
 GROUPROTATION> Rotating group AMIDE by    -34.32852209032584     
 GROUPROTATION> Rotating group CH2CH32 by    -151.1884526398917     
 GROUPROTATION> Rotating group 2CH2CH3 by     8.773795399677722     
Qu       4684 E=      -84.8039324423 steps=  267 RMS= 0.53774E-04 Markov E=    -83.31712629     t=      647.6
 GROUPROTATION> Rotating group COO by    -138.7642465598514     
 GROUPROTATION> Rotating group NH2 by    -130.0755381234833     
 GROUPROTATION> Rotating group AMIDE by    -42.95012100131904     
 GROUPROTATION> Rotating group CH2CH31 by     126.1573420922889     
Qu       4685 E=      -86.2850830222 steps=  215 RMS= 0.74318E-04 Markov E=    -84.80393244     t=      647.8
 GROUPROTATION> Rotating group AMIDE by     61.18781509811301     
 GROUPROTATION> Rotating group CH2CH31 by    -55.63943520867500     
 GROUPROTATION> Rotating group CH2CH32 by     121.3572160975069     
 GROUPROTATION> Rotating group 2CH2CH3 by     12.59922907363507     
 GROUPROTATION> Rotating group O2CH2CH3 by    -154.5595832912853     
Qu       4686 E=      -82.4553475659 steps=  343 RMS= 0.95322E-04 Markov E=    -86.28508302     t=      648.0
 GROUPROTATION> Rotating group COO by     66.29826690190545     
 GROUPROTATION> Rotating group NH2 by     166.8596338756649     
 GROUPROTATION> Rotating group CH2CH31 by     50.81603578880565     
Qu       4687 E=      -85.9345536657 steps=  235 RMS= 0.15724E-04 Markov E=    -86.28508302     t=      648.1
 GROUPROTATION> Rotating group NH2 by    -58.99727477094105     
 GROUPROTATION> Rotating group CH2CH31 by     73.06439399320691     
Qu       4688 E=      -82.1276366282 steps=  242 RMS= 0.84681E-04 Markov E=    -85.93455367     t=      648.2
 GROUPROTATION> Rotating group COO by    -45.96791508024104     
 GROUPROTATION> Rotating group NH2 by     173.1428979335139     
Qu       4689 E=      -86.9864658681 steps=  210 RMS= 0.49131E-04 Markov E=    -85.93455367     t=      648.3
 GROUPROTATION> Rotating group COO by    -8.247854070500194     
 GROUPROTATION> Rotating group CH2CH31 by     149.0955454205053     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.9467693012987     
Qu       4690 E=      -83.8282828203 steps=  237 RMS= 0.60875E-04 Markov E=    -86.98646587     t=      648.5
 GROUPROTATION> Rotating group AMIDE by    -129.2297755799708     
Qu       4691 E=      -84.7771079679 steps=  223 RMS= 0.89445E-04 Markov E=    -86.98646587     t=      648.6
 GROUPROTATION> Rotating group COO by    -93.95951135129326     
 GROUPROTATION> Rotating group NH2 by    -33.35660061023680     
 GROUPROTATION> Rotating group CH2CH32 by     100.8205505353008     
 GROUPROTATION> Rotating group 2CH2CH3 by     51.12059864776204     
Qu       4692 E=      -85.0518632101 steps=  269 RMS= 0.87402E-04 Markov E=    -86.98646587     t=      648.8
 GROUPROTATION> Rotating group COO by    -95.18765624676207     
 GROUPROTATION> Rotating group NH2 by    -3.298543919906178     
 GROUPROTATION> Rotating group O2CH2CH3 by    -110.6238774014185     
Qu       4693 E=      -85.9204757351 steps=  313 RMS= 0.54426E-04 Markov E=    -86.98646587     t=      648.9
 GROUPROTATION> Rotating group COO by    -76.22254054454670     
 GROUPROTATION> Rotating group NH2 by     36.26840143495571     
 GROUPROTATION> Rotating group AMIDE by    -63.04837707409332     
 GROUPROTATION> Rotating group CH2CH32 by     70.54055514203236     
 GROUPROTATION> Rotating group O2CH2CH3 by    -96.02442839176332     
Qu       4694 E=      -85.9204757337 steps=  307 RMS= 0.90372E-04 Markov E=    -86.98646587     t=      649.1
 GROUPROTATION> Rotating group COO by     94.32248599087400     
 GROUPROTATION> Rotating group NH2 by    -76.03077594836421     
 GROUPROTATION> Rotating group AMIDE by    -23.45309492839583     
 GROUPROTATION> Rotating group CH2CH31 by    -23.83731589364233     
Qu       4695 E=      -85.9354176873 steps=  234 RMS= 0.61715E-04 Markov E=    -86.98646587     t=      649.2
Qu       4696 E=      -86.9864658681 steps=    0 RMS= 0.49131E-04 Markov E=    -86.98646587     t=      649.2
 GROUPROTATION> Rotating group COO by    -17.51477564289902     
 GROUPROTATION> Rotating group NH2 by     88.92137486031156     
Qu       4697 E=      -86.2850831446 steps=  211 RMS= 0.45250E-04 Markov E=    -86.98646587     t=      649.4
 GROUPROTATION> Rotating group COO by    -66.29687734338957     
 GROUPROTATION> Rotating group NH2 by     130.6851711477073     
 GROUPROTATION> Rotating group O2CH2CH3 by    -108.7045312735049     
Qu       4698 E=      -85.5146103404 steps=  262 RMS= 0.33824E-04 Markov E=    -86.98646587     t=      649.5
 GROUPROTATION> Rotating group NH2 by     178.1223826929086     
 GROUPROTATION> Rotating group CH2CH31 by     155.0567461559476     
 GROUPROTATION> Rotating group CH2CH32 by    -156.7392866640716     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.7628501688700     
Qu       4699 E=      -83.4195953464 steps=  225 RMS= 0.95855E-04 Markov E=    -85.51461034     t=      649.6
 GROUPROTATION> Rotating group COO by     53.88551329572490     
 GROUPROTATION> Rotating group AMIDE by    -142.7376688703128     
 GROUPROTATION> Rotating group O2CH2CH3 by     146.2917499030295     
Qu       4700 E=      -84.6011679409 steps=  331 RMS= 0.69628E-04 Markov E=    -85.51461034     t=      649.8
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    -39.46335537034798     
 GROUPROTATION> Rotating group AMIDE by     115.8050334170138     
 GROUPROTATION> Rotating group CH2CH32 by     44.65420516833349     
Qu       4701 E=      -86.2850830502 steps=  228 RMS= 0.97157E-04 Markov E=    -84.60116794     t=      650.0
 GROUPROTATION> Rotating group NH2 by     74.79412259214649     
 GROUPROTATION> Rotating group CH2CH31 by    -68.38539276981528     
 GROUPROTATION> Rotating group O2CH2CH3 by     162.1905319451241     
Qu       4702 E=      -83.6277029308 steps=  236 RMS= 0.73995E-04 Markov E=    -86.28508305     t=      650.1
 GROUPROTATION> Rotating group NH2 by    -114.2651134523723     
 GROUPROTATION> Rotating group CH2CH31 by    -133.1841806582444     
 GROUPROTATION> Rotating group 2CH2CH3 by    -148.4770516734517     
 GROUPROTATION> Rotating group O2CH2CH3 by    -128.1004680201894     
Qu       4703 E=      -81.9763387676 steps=  262 RMS= 0.67192E-04 Markov E=    -86.28508305     t=      650.3
 GROUPROTATION> Rotating group NH2 by    -60.27801990262606     
Qu       4704 E=      -86.9864658054 steps=  217 RMS= 0.76442E-04 Markov E=    -86.28508305     t=      650.4
 GROUPROTATION> Rotating group COO by     58.09998164179301     
 GROUPROTATION> Rotating group O2CH2CH3 by    -110.0187132851595     
Qu       4705 E=      -85.9204757327 steps=  294 RMS= 0.93991E-04 Markov E=    -86.98646581     t=      650.6
 GROUPROTATION> Rotating group COO by    -68.17524282617198     
 GROUPROTATION> Rotating group NH2 by     132.8676210797895     
 GROUPROTATION> Rotating group CH2CH32 by    -107.0327845416918     
Qu       4706 E=      -85.3704085462 steps=  222 RMS= 0.69114E-04 Markov E=    -85.92047573     t=      650.7
 GROUPROTATION> Rotating group COO by    -150.9600231997988     
 GROUPROTATION> Rotating group AMIDE by    -94.63302738275260     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.9839851971671     
Qu       4707 E=      -85.2955133418 steps=  258 RMS= 0.64653E-04 Markov E=    -85.37040855     t=      650.8
 GROUPROTATION> Rotating group COO by    -174.3638808975154     
Qu       4708 E=      -85.2923085918 steps=  179 RMS= 0.90597E-04 Markov E=    -85.29551334     t=      650.9
 GROUPROTATION> Rotating group NH2 by     105.8915084897408     
 GROUPROTATION> Rotating group CH2CH31 by    -7.241336690409747     
 GROUPROTATION> Rotating group 2CH2CH3 by    -114.0879739119755     
Qu       4709 E=      -83.2717637146 steps=  366 RMS= 0.65668E-04 Markov E=    -85.29230859     t=      651.1
 GROUPROTATION> Rotating group NH2 by     58.61348810586185     
 GROUPROTATION> Rotating group CH2CH32 by    -19.84340237913619     
Qu       4710 E=      -84.1163143500 steps=  211 RMS= 0.54483E-04 Markov E=    -83.27176371     t=      651.3
 GROUPROTATION> Rotating group COO by    -173.2269234001118     
 GROUPROTATION> Rotating group NH2 by    -118.7126229831575     
 GROUPROTATION> Rotating group AMIDE by     11.30578369896720     
 GROUPROTATION> Rotating group 2CH2CH3 by    -133.7863409068935     
Qu       4711 E=      -83.5412923675 steps=  235 RMS= 0.85946E-04 Markov E=    -84.11631435     t=      651.4
 GROUPROTATION> Rotating group AMIDE by    -87.33482890795344     
 GROUPROTATION> Rotating group CH2CH32 by     60.14808095538195     
 GROUPROTATION> Rotating group O2CH2CH3 by     175.9906479262686     
Qu       4712 E=      -83.2441205951 steps=  270 RMS= 0.59215E-04 Markov E=    -84.11631435     t=      651.5
 GROUPROTATION> Rotating group AMIDE by     105.0352882240444     
 GROUPROTATION> Rotating group CH2CH31 by    -143.8699133534245     
 GROUPROTATION> Rotating group CH2CH32 by    -104.4141965295044     
 GROUPROTATION> Rotating group 2CH2CH3 by    -69.80067249086638     
Qu       4713 E=      -85.0487717627 steps=  275 RMS= 0.70650E-04 Markov E=    -83.24412060     t=      651.7
 GROUPROTATION> Rotating group NH2 by     167.7902981620130     
 GROUPROTATION> Rotating group CH2CH32 by    -150.3197850847371     
Qu       4714 E=      -81.7950397602 steps=  321 RMS= 0.58863E-04 Markov E=    -85.04877176     t=      651.9
 GROUPROTATION> Rotating group COO by    -118.3907312883375     
 GROUPROTATION> Rotating group NH2 by     131.8503258031093     
 GROUPROTATION> Rotating group 2CH2CH3 by     32.87093890447520     
 GROUPROTATION> Rotating group O2CH2CH3 by    -64.34037676183998     
Qu       4715 E=      -83.3110867349 steps=  249 RMS= 0.72931E-04 Markov E=    -85.04877176     t=      652.0
 GROUPROTATION> Rotating group COO by     79.20862151787784     
 GROUPROTATION> Rotating group CH2CH31 by     159.1836053317454     
 GROUPROTATION> Rotating group O2CH2CH3 by    -164.2440327097336     
Qu       4716 E=      -86.3921576927 steps=  249 RMS= 0.49785E-04 Markov E=    -85.04877176     t=      652.2
 GROUPROTATION> Rotating group COO by    -84.54140510759120     
 GROUPROTATION> Rotating group AMIDE by     162.7007538307228     
 GROUPROTATION> Rotating group CH2CH31 by    -87.51528074884371     
 GROUPROTATION> Rotating group O2CH2CH3 by    -114.7537361087224     
Qu       4717 E=      -82.0198674280 steps=  258 RMS= 0.56731E-04 Markov E=    -86.39215769     t=      652.3
 GROUPROTATION> Rotating group NH2 by    -89.95850098748826     
 GROUPROTATION> Rotating group AMIDE by    -52.16245850932611     
 GROUPROTATION> Rotating group CH2CH31 by     100.7794626332363     
 GROUPROTATION> Rotating group O2CH2CH3 by     129.6825418978594     
Qu       4718 E=      -86.2469708612 steps=  306 RMS= 0.75464E-04 Markov E=    -86.39215769     t=      652.5
 GROUPROTATION> Rotating group COO by    -11.47152274423535     
 GROUPROTATION> Rotating group AMIDE by    -18.90213449433048     
 GROUPROTATION> Rotating group CH2CH31 by    -134.9658896668092     
 GROUPROTATION> Rotating group 2CH2CH3 by    -121.6571119623867     
Qu       4719 E=      -81.9992574200 steps=  224 RMS= 0.81588E-04 Markov E=    -86.39215769     t=      652.6
 GROUPROTATION> Rotating group NH2 by     132.7179929859437     
 GROUPROTATION> Rotating group CH2CH31 by     117.7150965037970     
 GROUPROTATION> Rotating group O2CH2CH3 by     149.8804049823321     
Qu       4720 E=      -84.4289567196 steps=  296 RMS= 0.51177E-04 Markov E=    -86.39215769     t=      652.8
 GROUPROTATION> Rotating group NH2 by     90.90069660767952     
 GROUPROTATION> Rotating group AMIDE by    -105.5476377998311     
 GROUPROTATION> Rotating group CH2CH31 by     56.95986884510364     
Qu       4721 E=      -84.1854760126 steps=  283 RMS= 0.88000E-04 Markov E=    -86.39215769     t=      652.9
 GROUPROTATION> Rotating group NH2 by    -58.65210157283467     
 GROUPROTATION> Rotating group AMIDE by     47.54144255969795     
 GROUPROTATION> Rotating group CH2CH32 by     147.7720565997068     
 GROUPROTATION> Rotating group 2CH2CH3 by    -153.6233801744174     
Qu       4722 E=      -81.7855896745 steps=  248 RMS= 0.90681E-04 Markov E=    -84.18547601     t=      653.1
 GROUPROTATION> Rotating group AMIDE by     106.5374399137776     
 GROUPROTATION> Rotating group CH2CH31 by    -59.73699257965445     
 GROUPROTATION> Rotating group CH2CH32 by    -112.4429912982470     
Qu       4723 E=      -85.4106093169 steps=  254 RMS= 0.95853E-04 Markov E=    -84.18547601     t=      653.2
 GROUPROTATION> Rotating group COO by     80.51189919432375     
 GROUPROTATION> Rotating group AMIDE by     130.7593248469749     
 GROUPROTATION> Rotating group CH2CH31 by    -37.82719156470579     
Qu       4724 E=      -83.7442738611 steps=  227 RMS= 0.85160E-04 Markov E=    -85.41060932     t=      653.3
Qu       4725 E=      -83.7442738611 steps=    0 RMS= 0.85160E-04 Markov E=    -83.74427386     t=      653.3
 GROUPROTATION> Rotating group NH2 by    -129.9921143464062     
 GROUPROTATION> Rotating group CH2CH31 by     70.35566705287893     
 GROUPROTATION> Rotating group CH2CH32 by    -42.16920334832889     
Qu       4726 E=      -83.8005926523 steps=  265 RMS= 0.51316E-04 Markov E=    -83.74427386     t=      653.5
 GROUPROTATION> Rotating group COO by     163.9676899351530     
 GROUPROTATION> Rotating group CH2CH31 by    -85.16572058266316     
 GROUPROTATION> Rotating group CH2CH32 by    -130.1726444435104     
 GROUPROTATION> Rotating group O2CH2CH3 by    -49.20295550875241     
Qu       4727 E=      -82.3993237045 steps=  260 RMS= 0.41187E-04 Markov E=    -83.80059265     t=      653.6
 GROUPROTATION> Rotating group COO by     27.51239875504728     
 GROUPROTATION> Rotating group NH2 by     81.29516752811503     
 GROUPROTATION> Rotating group CH2CH31 by    -148.7490467325418     
 GROUPROTATION> Rotating group CH2CH32 by    -146.0750642433243     
 GROUPROTATION> Rotating group O2CH2CH3 by     36.36916072779261     
Qu       4728 E=      -81.9028875884 steps=  304 RMS= 0.64283E-04 Markov E=    -83.80059265     t=      653.8
 GROUPROTATION> Rotating group COO by    -126.9164405243150     
 GROUPROTATION> Rotating group NH2 by    -14.73211594726840     
Qu       4729 E=      -83.8010317290 steps=  199 RMS= 0.31236E-04 Markov E=    -83.80059265     t=      653.9
 GROUPROTATION> Rotating group COO by     37.90119993414446     
 GROUPROTATION> Rotating group NH2 by    -68.21105506045917     
 GROUPROTATION> Rotating group 2CH2CH3 by     159.5733547421549     
Qu       4730 E=      -78.2795098827 steps=  270 RMS= 0.49854E-04 Markov E=    -83.80103173     t=      654.1
 GROUPROTATION> Rotating group NH2 by    -62.34772681244644     
 GROUPROTATION> Rotating group AMIDE by    -10.03604518246531     
 GROUPROTATION> Rotating group CH2CH32 by    -57.33061847980053     
Qu       4731 E=      -83.8010317637 steps=  233 RMS= 0.23895E-04 Markov E=    -83.80103173     t=      654.2
 GROUPROTATION> Rotating group COO by    -21.11125366651684     
 GROUPROTATION> Rotating group NH2 by    0.4211536831369767     
 GROUPROTATION> Rotating group CH2CH32 by     83.18508863183179     
 GROUPROTATION> Rotating group 2CH2CH3 by    -7.785723403694848     
Qu       4732 E=      -84.3396451896 steps=  213 RMS= 0.67277E-04 Markov E=    -83.80103176     t=      654.3
 GROUPROTATION> Rotating group NH2 by    -90.08163549634584     
 GROUPROTATION> Rotating group CH2CH31 by    -108.8503186412934     
 GROUPROTATION> Rotating group CH2CH32 by    -83.15077988698712     
 GROUPROTATION> Rotating group O2CH2CH3 by     23.30013699149108     
Qu       4733 E=      -82.9492684800 steps=  251 RMS= 0.12017E-04 Markov E=    -84.33964519     t=      654.5
 GROUPROTATION> Rotating group COO by     161.1615286000299     
 GROUPROTATION> Rotating group NH2 by    -174.9993621023216     
 GROUPROTATION> Rotating group AMIDE by     126.0811383828665     
 GROUPROTATION> Rotating group CH2CH32 by     2.976738248919588     
Qu       4734 E=      -85.7477821753 steps=  250 RMS= 0.84817E-04 Markov E=    -84.33964519     t=      654.6
 GROUPROTATION> Rotating group COO by    -23.18927449962347     
 GROUPROTATION> Rotating group NH2 by     84.30573272206783     
 GROUPROTATION> Rotating group AMIDE by     39.94256852490631     
Qu       4735 E=      -86.5381874206 steps=  223 RMS= 0.64885E-04 Markov E=    -85.74778218     t=      654.7
 GROUPROTATION> Rotating group NH2 by     125.5018984264202     
 GROUPROTATION> Rotating group 2CH2CH3 by    -175.7829652081983     
Qu       4736 E=      -82.3852807309 steps=  203 RMS= 0.84471E-04 Markov E=    -86.53818742     t=      654.8
 GROUPROTATION> Rotating group COO by     92.03786756292310     
 GROUPROTATION> Rotating group NH2 by    -19.61499288434776     
 GROUPROTATION> Rotating group CH2CH31 by    -161.6769251792163     
 GROUPROTATION> Rotating group CH2CH32 by     67.94964604824045     
 GROUPROTATION> Rotating group O2CH2CH3 by    -79.96458938843305     
Qu       4737 E=      -83.3572726044 steps=  265 RMS= 0.73941E-04 Markov E=    -86.53818742     t=      655.0
 GROUPROTATION> Rotating group COO by    -37.54667466031098     
 GROUPROTATION> Rotating group NH2 by     25.94500568986029     
 GROUPROTATION> Rotating group AMIDE by    -65.48338443250660     
 GROUPROTATION> Rotating group CH2CH31 by     55.03024557830386     
 GROUPROTATION> Rotating group O2CH2CH3 by    -63.68710326467557     
Qu       4738 E=      -84.9681589357 steps=  282 RMS= 0.40025E-04 Markov E=    -86.53818742     t=      655.2
 GROUPROTATION> Rotating group NH2 by    -44.75561441486332     
 GROUPROTATION> Rotating group CH2CH31 by     66.88980250383338     
Qu       4739 E=      -87.0562668393 steps=  255 RMS= 0.88382E-04 Markov E=    -86.53818742     t=      655.3
 GROUPROTATION> Rotating group AMIDE by     28.62294541202744     
 GROUPROTATION> Rotating group CH2CH31 by    -8.139628518838538     
 GROUPROTATION> Rotating group 2CH2CH3 by    -48.17273037978313     
 GROUPROTATION> Rotating group O2CH2CH3 by    -170.7501807200330     
Qu       4740 E=      -85.0487717615 steps=  250 RMS= 0.94680E-04 Markov E=    -87.05626684     t=      655.4
 GROUPROTATION> Rotating group NH2 by     56.14779122837806     
Qu       4741 E=      -85.0487717122 steps=  224 RMS= 0.56815E-04 Markov E=    -85.04877176     t=      655.6
 GROUPROTATION> Rotating group COO by    -119.3359446121906     
 GROUPROTATION> Rotating group AMIDE by     75.93636940856288     
 GROUPROTATION> Rotating group 2CH2CH3 by     16.00184607635557     
Qu       4742 E=      -85.0799450150 steps=  277 RMS= 0.43556E-04 Markov E=    -85.04877171     t=      655.7
 GROUPROTATION> Rotating group COO by     30.04546218803116     
 GROUPROTATION> Rotating group NH2 by    -30.23322521013548     
 GROUPROTATION> Rotating group CH2CH32 by    -108.2934410706711     
 GROUPROTATION> Rotating group O2CH2CH3 by    -58.19047018195326     
Qu       4743 E=      -83.0232690833 steps=  267 RMS= 0.98170E-04 Markov E=    -85.07994502     t=      655.9
 GROUPROTATION> Rotating group COO by    -103.3720355055439     
 GROUPROTATION> Rotating group NH2 by    -106.2594071754175     
 GROUPROTATION> Rotating group AMIDE by     107.6207803817177     
 GROUPROTATION> Rotating group CH2CH31 by    -14.06832470094658     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.42660377460672     
Qu       4744 E=      -81.1515481296 steps=  317 RMS= 0.74034E-04 Markov E=    -85.07994502     t=      656.1
Qu       4745 E=      -85.0799450150 steps=    0 RMS= 0.43556E-04 Markov E=    -85.07994502     t=      656.1
 GROUPROTATION> Rotating group COO by     136.3837740020972     
 GROUPROTATION> Rotating group 2CH2CH3 by     149.1567298846031     
Qu       4746 E=      -81.6690781559 steps=  237 RMS= 0.35488E-04 Markov E=    -85.07994502     t=      656.2
 GROUPROTATION> Rotating group COO by     104.1567513593631     
 GROUPROTATION> Rotating group NH2 by     153.9453578292755     
 GROUPROTATION> Rotating group CH2CH31 by     163.9353977886779     
 GROUPROTATION> Rotating group 2CH2CH3 by    -101.3678049066371     
Qu       4747 E=      -78.9763114360 steps=  256 RMS= 0.71410E-04 Markov E=    -85.07994502     t=      656.3
 GROUPROTATION> Rotating group AMIDE by    -35.73871810960050     
 GROUPROTATION> Rotating group O2CH2CH3 by    -158.7580398055605     
Qu       4748 E=      -87.0942190691 steps=  266 RMS= 0.40624E-04 Markov E=    -85.07994502     t=      656.5
 GROUPROTATION> Rotating group COO by     116.2866674641109     
Qu       4749 E=      -87.0941111310 steps=  228 RMS= 0.99927E-04 Markov E=    -87.09421907     t=      656.6
 GROUPROTATION> Rotating group COO by     150.1189213500629     
 GROUPROTATION> Rotating group NH2 by     109.6037506069554     
 GROUPROTATION> Rotating group AMIDE by     12.01554678702092     
 GROUPROTATION> Rotating group 2CH2CH3 by     96.76224916921703     
Qu       4750 E=      -84.6256866836 steps=  252 RMS= 0.67750E-04 Markov E=    -87.09411113     t=      656.8
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    -172.2113119042780     
 GROUPROTATION> Rotating group NH2 by     130.5812702641022     
Qu       4751 E=      -86.4990809344 steps=  219 RMS= 0.93121E-04 Markov E=    -87.09411113     t=      656.9
 GROUPROTATION> Rotating group COO by     122.9797724016590     
 GROUPROTATION> Rotating group NH2 by    -1.529578331260506     
 GROUPROTATION> Rotating group AMIDE by     42.80054400457553     
 GROUPROTATION> Rotating group CH2CH31 by     65.89965668946239     
Qu       4752 E=      -86.3819440708 steps=  248 RMS= 0.55424E-04 Markov E=    -87.09411113     t=      657.0
 GROUPROTATION> Rotating group AMIDE by     155.5803441057751     
 GROUPROTATION> Rotating group CH2CH31 by    -14.10343562786728     
 GROUPROTATION> Rotating group 2CH2CH3 by    -142.7750544998305     
 GROUPROTATION> Rotating group O2CH2CH3 by    -112.1245533975106     
Qu       4753 E=      -76.5928300614 steps=  223 RMS= 0.83573E-04 Markov E=    -86.38194407     t=      657.1
 GROUPROTATION> Rotating group NH2 by    -55.83454610654062     
 GROUPROTATION> Rotating group CH2CH32 by    -165.0128224595922     
 GROUPROTATION> Rotating group 2CH2CH3 by     161.5826403676498     
Qu       4754 E=      -82.0188587358 steps=  346 RMS= 0.30284E-04 Markov E=    -86.38194407     t=      657.3
 GROUPROTATION> Rotating group NH2 by    -89.23847720833969     
 GROUPROTATION> Rotating group AMIDE by    -150.5017940270619     
 GROUPROTATION> Rotating group CH2CH31 by     34.22642779922916     
 GROUPROTATION> Rotating group CH2CH32 by     93.90199578060131     
Qu       4755 E=      -81.4995578717 steps=  232 RMS= 0.17768E-04 Markov E=    -86.38194407     t=      657.5
 GROUPROTATION> Rotating group COO by    -60.41623980047471     
 GROUPROTATION> Rotating group AMIDE by     126.8412309897206     
 GROUPROTATION> Rotating group CH2CH31 by    -128.5846196267727     
Qu       4756 E=      -85.1580493910 steps=  235 RMS= 0.62353E-04 Markov E=    -86.38194407     t=      657.6
 GROUPROTATION> Rotating group COO by    -78.83559903858325     
 GROUPROTATION> Rotating group NH2 by    -101.3710517420686     
 GROUPROTATION> Rotating group AMIDE by    -178.0017186115951     
 GROUPROTATION> Rotating group CH2CH31 by     15.35477704588774     
 GROUPROTATION> Rotating group O2CH2CH3 by    -139.3740645397266     
Qu       4757 E=      -84.0500565661 steps=  240 RMS= 0.87436E-04 Markov E=    -85.15804939     t=      657.7
 GROUPROTATION> Rotating group NH2 by    -117.5174518477052     
 GROUPROTATION> Rotating group CH2CH32 by    -58.71904159153545     
 GROUPROTATION> Rotating group 2CH2CH3 by    -104.8586396090707     
Qu       4758 E=      -79.2103958133 steps=  231 RMS= 0.32145E-04 Markov E=    -85.15804939     t=      657.9
 GROUPROTATION> Rotating group NH2 by    -6.914439646009249     
 GROUPROTATION> Rotating group AMIDE by    -105.2025937474733     
Qu       4759 E=      -87.0942190684 steps=  289 RMS= 0.73208E-04 Markov E=    -85.15804939     t=      658.0
 GROUPROTATION> Rotating group COO by    -164.5939319437277     
 GROUPROTATION> Rotating group NH2 by     7.783342772115561     
 GROUPROTATION> Rotating group AMIDE by     96.13409876078845     
 GROUPROTATION> Rotating group CH2CH31 by     170.5375047504825     
 GROUPROTATION> Rotating group O2CH2CH3 by    -97.69526982471430     
Qu       4760 E=      -84.6472831602 steps=  397 RMS= 0.82973E-04 Markov E=    -87.09421907     t=      658.3
 GROUPROTATION> Rotating group NH2 by    -128.0764761132010     
 GROUPROTATION> Rotating group AMIDE by    -4.049469360930589     
 GROUPROTATION> Rotating group O2CH2CH3 by    -143.8698867548745     
Qu       4761 E=      -84.0500565486 steps=  219 RMS= 0.95221E-04 Markov E=    -87.09421907     t=      658.4
 GROUPROTATION> Rotating group COO by    -165.6934145171089     
 GROUPROTATION> Rotating group NH2 by     95.11713867859012     
 GROUPROTATION> Rotating group AMIDE by    -150.3939104864874     
Qu       4762 E=      -84.9753990860 steps=  212 RMS= 0.45964E-04 Markov E=    -87.09421907     t=      658.5
 GROUPROTATION> Rotating group NH2 by     162.6096698711315     
 GROUPROTATION> Rotating group AMIDE by     18.92280192763040     
 GROUPROTATION> Rotating group CH2CH32 by     13.60257470526999     
Qu       4763 E=      -86.4990811598 steps=  228 RMS= 0.59035E-04 Markov E=    -87.09421907     t=      658.6
Qu       4764 E=      -86.4990811598 steps=    0 RMS= 0.59035E-04 Markov E=    -86.49908116     t=      658.6
 GROUPROTATION> Rotating group NH2 by     109.7118455100012     
 GROUPROTATION> Rotating group CH2CH31 by     70.63237464736662     
 GROUPROTATION> Rotating group O2CH2CH3 by     71.46237930435790     
Qu       4765 E=      -84.6381919458 steps=  298 RMS= 0.74644E-04 Markov E=    -86.49908116     t=      658.8
 GROUPROTATION> Rotating group COO by     82.95886112521519     
 GROUPROTATION> Rotating group NH2 by     151.6119770174963     
 GROUPROTATION> Rotating group AMIDE by    -99.40684187688363     
 GROUPROTATION> Rotating group CH2CH32 by     124.3279211333776     
 GROUPROTATION> Rotating group 2CH2CH3 by    -157.2841658225784     
 GROUPROTATION> Rotating group O2CH2CH3 by     155.5462867144215     
Qu       4766 E=      -79.3952672121 steps=  279 RMS= 0.85319E-04 Markov E=    -86.49908116     t=      659.0
 GROUPROTATION> Rotating group NH2 by    -79.11800633642514     
 GROUPROTATION> Rotating group CH2CH32 by     8.414390295710277     
 GROUPROTATION> Rotating group 2CH2CH3 by     54.49183012221408     
 GROUPROTATION> Rotating group O2CH2CH3 by    -125.0621529183448     
Qu       4767 E=      -84.5577007969 steps=  268 RMS= 0.54181E-04 Markov E=    -86.49908116     t=      659.1
 GROUPROTATION> Rotating group COO by     64.97445515187466     
 GROUPROTATION> Rotating group CH2CH32 by     20.63149770232278     
Qu       4768 E=      -84.5577007912 steps=  214 RMS= 0.61707E-04 Markov E=    -84.55770080     t=      659.2
 GROUPROTATION> Rotating group COO by     73.51534154082864     
 GROUPROTATION> Rotating group NH2 by     17.12021738216779     
 GROUPROTATION> Rotating group AMIDE by    -165.3580460445375     
Qu       4769 E=      -81.8028514902 steps=  225 RMS= 0.56617E-04 Markov E=    -84.55770079     t=      659.4
 GROUPROTATION> Rotating group NH2 by     120.3127243280055     
 GROUPROTATION> Rotating group 2CH2CH3 by     112.4628017031378     
 GROUPROTATION> Rotating group O2CH2CH3 by     151.8305071293746     
Qu       4770 E=      -84.9446653166 steps=  277 RMS= 0.58832E-04 Markov E=    -84.55770079     t=      659.5
 GROUPROTATION> Rotating group NH2 by     43.22093576811405     
 GROUPROTATION> Rotating group AMIDE by     164.6968481131905     
 GROUPROTATION> Rotating group CH2CH31 by     148.0350005946425     
Qu       4771 E=      -81.7444817159 steps=  206 RMS= 0.74985E-04 Markov E=    -84.94466532     t=      659.6
 GROUPROTATION> Rotating group NH2 by    -119.8153813022081     
 GROUPROTATION> Rotating group AMIDE by    -76.04636306974226     
 GROUPROTATION> Rotating group CH2CH31 by    -29.42479160456708     
 GROUPROTATION> Rotating group O2CH2CH3 by     5.902101382537861     
Qu       4772 E=      -85.3853640384 steps=  262 RMS= 0.77974E-04 Markov E=    -84.94466532     t=      659.8
 GROUPROTATION> Rotating group COO by     46.98179276598653     
 GROUPROTATION> Rotating group NH2 by    -82.42649760151099     
Qu       4773 E=      -84.4483924335 steps=  217 RMS= 0.54862E-04 Markov E=    -85.38536404     t=      659.9
 GROUPROTATION> Rotating group AMIDE by    -99.14111570022880     
 GROUPROTATION> Rotating group CH2CH31 by    -33.59833814380508     
Qu       4774 E=      -84.4483925180 steps=  291 RMS= 0.94138E-04 Markov E=    -84.44839243     t=      660.1
 GROUPROTATION> Rotating group NH2 by     167.2972437092976     
 GROUPROTATION> Rotating group O2CH2CH3 by    -173.4599454405777     
Qu       4775 E=      -82.8188876132 steps=  228 RMS= 0.46177E-04 Markov E=    -84.44839252     t=      660.2
 GROUPROTATION> Rotating group COO by     81.20610453549976     
 GROUPROTATION> Rotating group NH2 by    -77.84635792845161     
 GROUPROTATION> Rotating group CH2CH32 by     141.6873313354387     
 GROUPROTATION> Rotating group 2CH2CH3 by    -49.06389361674867     
Qu       4776 E=      -82.6457687179 steps=  311 RMS= 0.68626E-04 Markov E=    -84.44839252     t=      660.4
 GROUPROTATION> Rotating group CH2CH32 by     2.765177749579224     
Qu       4777 E=      -84.4483923063 steps=  197 RMS= 0.62465E-04 Markov E=    -84.44839252     t=      660.5
 GROUPROTATION> Rotating group NH2 by    -73.70023626070989     
 GROUPROTATION> Rotating group 2CH2CH3 by    -52.49320550001309     
 GROUPROTATION> Rotating group O2CH2CH3 by   -0.5866658000969771     
Qu       4778 E=      -84.9446653163 steps=  285 RMS= 0.79242E-04 Markov E=    -84.44839231     t=      660.6
 GROUPROTATION> Rotating group AMIDE by     78.48076793075066     
 GROUPROTATION> Rotating group O2CH2CH3 by     138.6769674273207     
Qu       4779 E=      -81.7916731680 steps=  242 RMS= 0.68267E-04 Markov E=    -84.94466532     t=      660.8
 GROUPROTATION> Rotating group NH2 by    -49.01182743708546     
 GROUPROTATION> Rotating group AMIDE by     15.19088254186250     
 GROUPROTATION> Rotating group CH2CH31 by    -103.1685666545176     
Qu       4780 E=      -85.9917711186 steps=  233 RMS= 0.22246E-04 Markov E=    -84.94466532     t=      660.9
 GROUPROTATION> Rotating group CH2CH31 by    -63.77319261137433     
Qu       4781 E=      -83.7543800248 steps=  212 RMS= 0.75118E-04 Markov E=    -85.99177112     t=      661.0
 GROUPROTATION> Rotating group COO by    -112.6518840477384     
 GROUPROTATION> Rotating group NH2 by    -26.42487923077575     
 GROUPROTATION> Rotating group AMIDE by    -123.5376668690169     
 GROUPROTATION> Rotating group CH2CH32 by     9.419704455053006     
Qu       4782 E=      -84.3988406210 steps=  228 RMS= 0.55459E-04 Markov E=    -85.99177112     t=      661.1
 GROUPROTATION> Rotating group COO by     74.78803975175632     
 GROUPROTATION> Rotating group AMIDE by    -51.47283479023901     
Qu       4783 E=      -85.9917711184 steps=  242 RMS= 0.32417E-04 Markov E=    -85.99177112     t=      661.3
 GROUPROTATION> Rotating group COO by     177.3158226258850     
 GROUPROTATION> Rotating group NH2 by     44.59769089050700     
 GROUPROTATION> Rotating group AMIDE by    -57.79541079165905     
 GROUPROTATION> Rotating group CH2CH31 by    -156.7622443029901     
Qu       4784 E=      -83.8177129178 steps=  252 RMS= 0.49825E-04 Markov E=    -85.99177112     t=      661.4
 GROUPROTATION> Rotating group COO by     80.09091276389910     
 GROUPROTATION> Rotating group AMIDE by    -110.3512139042260     
 GROUPROTATION> Rotating group O2CH2CH3 by    -169.8140768822222     
Qu       4785 E=      -80.5775528797 steps=  315 RMS= 0.86462E-04 Markov E=    -83.81771292     t=      661.6
 GROUPROTATION> Rotating group COO by     134.7998390405118     
 GROUPROTATION> Rotating group 2CH2CH3 by    -78.32423737537650     
Qu       4786 E=      -79.1285557298 steps=  207 RMS= 0.81283E-04 Markov E=    -80.57755288     t=      661.7
 GROUPROTATION> Rotating group COO by     27.31876315689982     
 GROUPROTATION> Rotating group CH2CH31 by     129.0756559833694     
 GROUPROTATION> Rotating group 2CH2CH3 by    -162.7839820694989     
Qu       4787 E=      -75.9898047437 steps=  222 RMS= 0.59428E-04 Markov E=    -80.57755288     t=      661.8
 GROUPROTATION> Rotating group AMIDE by    -15.63553299814097     
Qu       4788 E=      -75.9898047393 steps=  208 RMS= 0.81882E-04 Markov E=    -75.98980474     t=      662.0
 GROUPROTATION> Rotating group COO by    -152.1791999367249     
 GROUPROTATION> Rotating group NH2 by     21.01107560846924     
 GROUPROTATION> Rotating group AMIDE by     154.2179379058427     
 GROUPROTATION> Rotating group 2CH2CH3 by    -154.1091042925260     
Qu       4789 E=      -83.6734061244 steps=  250 RMS= 0.65782E-04 Markov E=    -75.98980474     t=      662.1
 GROUPROTATION> Rotating group COO by     46.32262663622478     
 GROUPROTATION> Rotating group NH2 by     168.0224156940648     
Qu       4790 E=      -83.5243830884 steps=  210 RMS= 0.56453E-04 Markov E=    -83.67340612     t=      662.2
 GROUPROTATION> Rotating group COO by    -46.81225870326124     
 GROUPROTATION> Rotating group CH2CH31 by    -147.2433905012835     
Qu       4791 E=      -82.2614558289 steps=  219 RMS= 0.98996E-04 Markov E=    -83.52438309     t=      662.3
 GROUPROTATION> Rotating group NH2 by     174.5542159638376     
 GROUPROTATION> Rotating group AMIDE by    -154.5727171789788     
 GROUPROTATION> Rotating group CH2CH31 by     95.23386954790543     
 GROUPROTATION> Rotating group 2CH2CH3 by    -133.9974443207475     
Qu       4792 E=      -75.9068921379 steps=  218 RMS= 0.73545E-04 Markov E=    -82.26145583     t=      662.5
 GROUPROTATION> Rotating group COO by    -85.14283100574629     
 GROUPROTATION> Rotating group O2CH2CH3 by    -115.7718698676131     
Qu       4793 E=      -83.3511602114 steps=  261 RMS= 0.73331E-04 Markov E=    -82.26145583     t=      662.6
 GROUPROTATION> Rotating group COO by     49.03357716085175     
 GROUPROTATION> Rotating group AMIDE by     118.1534891936957     
 GROUPROTATION> Rotating group O2CH2CH3 by    -23.00960709648548     
Qu       4794 E=      -81.0973747847 steps=  253 RMS= 0.31018E-04 Markov E=    -83.35116021     t=      662.7
 GROUPROTATION> Rotating group COO by    -131.8784213543290     
 GROUPROTATION> Rotating group NH2 by    -84.21764073707172     
 GROUPROTATION> Rotating group AMIDE by     51.99815366438821     
 GROUPROTATION> Rotating group CH2CH31 by     22.43620793130424     
Qu       4795 E=      -83.8177125380 steps=  238 RMS= 0.94255E-04 Markov E=    -83.35116021     t=      662.9
 GROUPROTATION> Rotating group CH2CH31 by    -7.864508024987399     
 GROUPROTATION> Rotating group CH2CH32 by    -119.7092867642090     
Qu       4796 E=      -85.0544411612 steps=  219 RMS= 0.57424E-04 Markov E=    -83.81771254     t=      663.0
 GROUPROTATION> Rotating group COO by     42.71631560094173     
 GROUPROTATION> Rotating group NH2 by    -54.47200467865836     
 GROUPROTATION> Rotating group CH2CH32 by     152.4800776729802     
Qu       4797 E=      -83.7512534890 steps=  226 RMS= 0.70252E-04 Markov E=    -85.05444116     t=      663.1
 GROUPROTATION> Rotating group CH2CH31 by    -151.1354374421027     
Qu       4798 E=      -84.9420737589 steps=  208 RMS= 0.61457E-04 Markov E=    -83.75125349     t=      663.2
 GROUPROTATION> Rotating group COO by     96.61729533221467     
 GROUPROTATION> Rotating group CH2CH32 by    -93.01662905224262     
Qu       4799 E=      -84.6256865421 steps=  225 RMS= 0.66286E-04 Markov E=    -84.94207376     t=      663.4
 GROUPROTATION> Rotating group COO by     9.424703891508308     
 GROUPROTATION> Rotating group CH2CH31 by    -179.6721705617485     
 GROUPROTATION> Rotating group 2CH2CH3 by    -131.9015359076341     
 GROUPROTATION> Rotating group O2CH2CH3 by    -68.02888783380716     
Qu       4800 E=      -85.9887848438 steps=  307 RMS= 0.66892E-04 Markov E=    -84.62568654     t=      663.5
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group COO by    -70.00269759844782     
 GROUPROTATION> Rotating group NH2 by     141.7388595657321     
 GROUPROTATION> Rotating group 2CH2CH3 by    0.1985251308484637     
 GROUPROTATION> Rotating group O2CH2CH3 by    -1.642027318644992     
Qu       4801 E=      -85.5664714682 steps=  224 RMS= 0.46239E-04 Markov E=    -85.98878484     t=      663.7
 GROUPROTATION> Rotating group COO by     88.92352979383303     
 GROUPROTATION> Rotating group NH2 by    -45.58347767309508     
 GROUPROTATION> Rotating group 2CH2CH3 by     21.42761039234436     
Qu       4802 E=      -85.5664714439 steps=  235 RMS= 0.53096E-04 Markov E=    -85.56647147     t=      663.8
 GROUPROTATION> Rotating group NH2 by     134.6426152242153     
 GROUPROTATION> Rotating group AMIDE by    -38.74571530639806     
 GROUPROTATION> Rotating group CH2CH32 by    -48.76006618682915     
Qu       4803 E=      -86.4297112903 steps=  220 RMS= 0.48657E-04 Markov E=    -85.56647144     t=      664.0
 GROUPROTATION> Rotating group NH2 by     18.70975772832523     
 GROUPROTATION> Rotating group CH2CH31 by    -159.5457566415308     
 GROUPROTATION> Rotating group CH2CH32 by    -44.69508120766747     
Qu       4804 E=      -87.0942190687 steps=  232 RMS= 0.46363E-04 Markov E=    -86.42971129     t=      664.1
 GROUPROTATION> Rotating group COO by     35.50119965566883     
 GROUPROTATION> Rotating group AMIDE by     136.8164375551782     
 GROUPROTATION> Rotating group CH2CH31 by     164.2852454025426     
 GROUPROTATION> Rotating group CH2CH32 by     169.4986929695642     
 GROUPROTATION> Rotating group O2CH2CH3 by    -142.9757035344035     
Qu       4805 E=      -81.8742947754 steps=  285 RMS= 0.83075E-04 Markov E=    -87.09421907     t=      664.2
 GROUPROTATION> Rotating group COO by    -22.71348759033906     
 GROUPROTATION> Rotating group NH2 by    -6.368903764180445     
 GROUPROTATION> Rotating group CH2CH32 by     58.86711205976511     
Qu       4806 E=      -86.3406481195 steps=  244 RMS= 0.80898E-04 Markov E=    -87.09421907     t=      664.4
Qu       4807 E=      -87.0942190687 steps=    0 RMS= 0.46363E-04 Markov E=    -87.09421907     t=      664.4
 GROUPROTATION> Rotating group COO by    -148.8046831613646     
 GROUPROTATION> Rotating group NH2 by     111.3269570966821     
 GROUPROTATION> Rotating group CH2CH31 by     21.82167606796924     
 GROUPROTATION> Rotating group CH2CH32 by     56.62663808397692     
 GROUPROTATION> Rotating group O2CH2CH3 by     125.2916211350855     
Qu       4808 E=      -84.9420738789 steps=  253 RMS= 0.50664E-04 Markov E=    -87.09421907     t=      664.5
 GROUPROTATION> Rotating group COO by    -11.29904164760497     
 GROUPROTATION> Rotating group NH2 by    -10.98798644320116     
 GROUPROTATION> Rotating group AMIDE by    -130.7958288807872     
 GROUPROTATION> Rotating group CH2CH32 by    -150.8530101644395     
Qu       4809 E=      -81.4257246648 steps=  253 RMS= 0.97028E-04 Markov E=    -87.09421907     t=      664.7
 GROUPROTATION> Rotating group COO by    -156.2954214281585     
 GROUPROTATION> Rotating group NH2 by    -37.58490018469848     
 GROUPROTATION> Rotating group AMIDE by     128.3326362133254     
 GROUPROTATION> Rotating group CH2CH31 by    -151.4824504344391     
Qu       4810 E=      -84.3812873681 steps=  318 RMS= 0.89820E-04 Markov E=    -87.09421907     t=      664.9
 GROUPROTATION> Rotating group COO by     99.98602318106686     
 GROUPROTATION> Rotating group NH2 by     79.21852605636776     
 GROUPROTATION> Rotating group AMIDE by    -167.8240428686381     
 GROUPROTATION> Rotating group CH2CH31 by     134.5541424840909     
 GROUPROTATION> Rotating group CH2CH32 by     27.07796130122751     
Qu       4811 E=      -84.3471338820 steps=  229 RMS= 0.36558E-04 Markov E=    -87.09421907     t=      665.0
 GROUPROTATION> Rotating group NH2 by    -2.761593530148712     
 GROUPROTATION> Rotating group CH2CH31 by    -46.57017542558755     
Qu       4812 E=      -87.0942190679 steps=  225 RMS= 0.60714E-04 Markov E=    -87.09421907     t=      665.1
 GROUPROTATION> Rotating group COO by     79.54980763596507     
 GROUPROTATION> Rotating group AMIDE by     155.5169639123021     
Qu       4813 E=      -85.1580493433 steps=  230 RMS= 0.80680E-04 Markov E=    -87.09421907     t=      665.2
 GROUPROTATION> Rotating group COO by     28.16838390471902     
 GROUPROTATION> Rotating group NH2 by     37.53412369427564     
 GROUPROTATION> Rotating group 2CH2CH3 by     138.9083030425654     
Qu       4814 E=      -83.1741127184 steps=  327 RMS= 0.89536E-04 Markov E=    -85.15804934     t=      665.4
 GROUPROTATION> Rotating group COO by    -56.43392837036410     
 GROUPROTATION> Rotating group NH2 by    -155.6942374854464     
 GROUPROTATION> Rotating group AMIDE by    -18.55060281883505     
 GROUPROTATION> Rotating group CH2CH31 by     109.5647191580270     
Qu       4815 E=      -83.5603089181 steps=  215 RMS= 0.77767E-04 Markov E=    -85.15804934     t=      665.5
 GROUPROTATION> Rotating group COO by     88.80381441553158     
 GROUPROTATION> Rotating group NH2 by    -14.29560882348223     
 GROUPROTATION> Rotating group 2CH2CH3 by     113.3116441899847     
Qu       4816 E=      -83.1741127004 steps=  257 RMS= 0.54076E-04 Markov E=    -85.15804934     t=      665.7
 GROUPROTATION> Rotating group NH2 by     111.6656014201306     
 GROUPROTATION> Rotating group O2CH2CH3 by    -11.29019430966086     
Qu       4817 E=      -84.9750291958 steps=  203 RMS= 0.71690E-04 Markov E=    -85.15804934     t=      665.8
 GROUPROTATION> Rotating group COO by     37.18740151859858     
 GROUPROTATION> Rotating group NH2 by    -75.35232376631468     
 GROUPROTATION> Rotating group CH2CH31 by     35.82456321211854     
Qu       4818 E=      -85.1580491529 steps=  197 RMS= 0.80955E-04 Markov E=    -84.97502920     t=      665.9
 GROUPROTATION> Rotating group NH2 by    -39.87384644177274     
 GROUPROTATION> Rotating group O2CH2CH3 by    -136.0548771956889     
Qu       4819 E=      -82.0517987876 steps=  205 RMS= 0.94840E-04 Markov E=    -85.15804915     t=      666.0
 GROUPROTATION> Rotating group COO by     119.5110554509131     
 GROUPROTATION> Rotating group NH2 by     93.32596706695671     
 GROUPROTATION> Rotating group AMIDE by    -157.4190722296386     
 GROUPROTATION> Rotating group CH2CH31 by     107.2603866191314     
Qu       4820 E=      -84.0673882014 steps=  270 RMS= 0.47474E-04 Markov E=    -82.05179879     t=      666.2
 GROUPROTATION> Rotating group COO by    -136.7079824230318     
 GROUPROTATION> Rotating group NH2 by     138.4507934370114     
 GROUPROTATION> Rotating group AMIDE by     49.35958386924354     
 GROUPROTATION> Rotating group 2CH2CH3 by     79.08136029246327     
Qu       4821 E=      -80.8126383920 steps=  281 RMS= 0.90865E-04 Markov E=    -84.06738820     t=      666.3
 GROUPROTATION> Rotating group AMIDE by     95.44405786905899     
 GROUPROTATION> Rotating group O2CH2CH3 by     107.3501124677693     
Qu       4822 E=      -85.3679412817 steps=  261 RMS= 0.90497E-04 Markov E=    -80.81263839     t=      666.5
 GROUPROTATION> Rotating group COO by     72.37345046141587     
 GROUPROTATION> Rotating group AMIDE by    -89.53945476108905     
 GROUPROTATION> Rotating group CH2CH32 by    -146.6573877168467     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.4397338375220     
 GROUPROTATION> Rotating group O2CH2CH3 by    -137.4801014401317     
Qu       4823 E=      -73.9819396048 steps=  263 RMS= 0.80097E-04 Markov E=    -85.36794128     t=      666.6
 GROUPROTATION> Rotating group NH2 by     59.03157827954640     
 GROUPROTATION> Rotating group CH2CH31 by    -123.3828405692909     
 GROUPROTATION> Rotating group CH2CH32 by     65.34571955124503     
 GROUPROTATION> Rotating group O2CH2CH3 by     52.98324506117018     
Qu       4824 E=      -86.3027868309 steps=  249 RMS= 0.71113E-04 Markov E=    -85.36794128     t=      666.8
 GROUPROTATION> Rotating group COO by     159.0262063231605     
 GROUPROTATION> Rotating group AMIDE by    -136.3239568708994     
 GROUPROTATION> Rotating group CH2CH31 by    -94.08309542358765     
 GROUPROTATION> Rotating group CH2CH32 by    -99.64487678674340     
Qu       4825 E=      -84.3442211494 steps=  213 RMS= 0.45246E-04 Markov E=    -86.30278683     t=      666.9
 GROUPROTATION> Rotating group COO by    -59.20714029521252     
Qu       4826 E=      -86.3027868480 steps=  235 RMS= 0.12583E-04 Markov E=    -86.30278683     t=      667.0
 GROUPROTATION> Rotating group COO by     44.45702993206766     
 GROUPROTATION> Rotating group NH2 by    -65.40318249330839     
 GROUPROTATION> Rotating group AMIDE by    -122.1296529462400     
 GROUPROTATION> Rotating group CH2CH32 by    -97.10232475692008     
Qu       4827 E=      -85.1212199985 steps=  231 RMS= 0.79021E-04 Markov E=    -86.30278685     t=      667.2
 GROUPROTATION> Rotating group NH2 by     70.08392024526124     
 GROUPROTATION> Rotating group AMIDE by    -3.669332748868275     
 GROUPROTATION> Rotating group 2CH2CH3 by     121.2803428220382     
Qu       4828 E=      -84.9060352598 steps=  251 RMS= 0.58960E-04 Markov E=    -86.30278685     t=      667.3
 GROUPROTATION> Rotating group COO by    -67.18986249619122     
 GROUPROTATION> Rotating group NH2 by     117.3610900471885     
 GROUPROTATION> Rotating group CH2CH31 by     22.95073661971218     
 GROUPROTATION> Rotating group O2CH2CH3 by    -50.71479168284880     
Qu       4829 E=      -85.7670236882 steps=  279 RMS= 0.79556E-04 Markov E=    -86.30278685     t=      667.5
 GROUPROTATION> Rotating group COO by    -88.78662299650841     
 GROUPROTATION> Rotating group NH2 by     139.2480072017776     
 GROUPROTATION> Rotating group AMIDE by     97.25533996437549     
Qu       4830 E=      -83.4299337463 steps=  264 RMS= 0.96037E-04 Markov E=    -85.76702369     t=      667.6
Qu       4831 E=      -83.4299337463 steps=    0 RMS= 0.96037E-04 Markov E=    -83.42993375     t=      667.6
 GROUPROTATION> Rotating group COO by    -60.52122525641420     
 GROUPROTATION> Rotating group CH2CH32 by    -52.44304781067326     
Qu       4832 E=      -83.4299338809 steps=  249 RMS= 0.15384E-04 Markov E=    -83.42993375     t=      667.7
 GROUPROTATION> Rotating group COO by     50.12060111072992     
 GROUPROTATION> Rotating group NH2 by    -106.7831833950564     
 GROUPROTATION> Rotating group AMIDE by     109.6950640435266     
 GROUPROTATION> Rotating group CH2CH31 by     101.8897570780456     
Qu       4833 E=      -83.5721304965 steps=  268 RMS= 0.62171E-04 Markov E=    -83.42993388     t=      667.9
 GROUPROTATION> Rotating group COO by     96.65952934563914     
 GROUPROTATION> Rotating group CH2CH32 by    -110.1399931434892     
Qu       4834 E=      -85.9620809166 steps=  233 RMS= 0.69438E-04 Markov E=    -83.57213050     t=      668.0
 GROUPROTATION> Rotating group AMIDE by    -90.94958396159450     
 GROUPROTATION> Rotating group CH2CH31 by    -96.96578682852295     
Qu       4835 E=      -86.4720186234 steps=  260 RMS= 0.44991E-04 Markov E=    -85.96208092     t=      668.2
 GROUPROTATION> Rotating group NH2 by    -82.89707856153937     
 GROUPROTATION> Rotating group CH2CH32 by     33.16618790041987     
Qu       4836 E=      -87.0694130387 steps=  236 RMS= 0.52761E-04 Markov E=    -86.47201862     t=      668.3
 GROUPROTATION> Rotating group COO by    -131.2513599834728     
 GROUPROTATION> Rotating group AMIDE by     117.2587894946590     
 GROUPROTATION> Rotating group CH2CH31 by     51.08053228830282     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.07701137220380     
Qu       4837 E=      -87.0563722894 steps=  263 RMS= 0.64958E-04 Markov E=    -87.06941304     t=      668.4
 GROUPROTATION> Rotating group NH2 by     163.6064238076077     
 GROUPROTATION> Rotating group 2CH2CH3 by    -115.4916366775852     
 GROUPROTATION> Rotating group O2CH2CH3 by    -29.69873198949819     
Qu       4838 E=      -81.2516996409 steps=  215 RMS= 0.31188E-04 Markov E=    -87.05637229     t=      668.6
 GROUPROTATION> Rotating group NH2 by    -106.3448419009619     
 GROUPROTATION> Rotating group AMIDE by    -78.53648399540702     
 GROUPROTATION> Rotating group 2CH2CH3 by    -123.9865010316788     
Qu       4839 E=      -79.1692584669 steps=  247 RMS= 0.88680E-04 Markov E=    -87.05637229     t=      668.7
 GROUPROTATION> Rotating group COO by    -118.8741358969588     
 GROUPROTATION> Rotating group 2CH2CH3 by     33.85748970881540     
Qu       4840 E=      -87.0562668397 steps=  232 RMS= 0.63540E-04 Markov E=    -87.05637229     t=      668.8
 GROUPROTATION> Rotating group NH2 by    -12.84265033817723     
 GROUPROTATION> Rotating group CH2CH32 by     106.5557611236061     
 GROUPROTATION> Rotating group O2CH2CH3 by    -54.93353625155608     
Qu       4841 E=      -86.3000304527 steps=  264 RMS= 0.53232E-04 Markov E=    -87.05626684     t=      669.0
 GROUPROTATION> Rotating group COO by     143.5676156540170     
 GROUPROTATION> Rotating group CH2CH32 by    -99.91639784386487     
Qu       4842 E=      -83.8309740117 steps=  198 RMS= 0.39656E-04 Markov E=    -87.05626684     t=      669.1
 GROUPROTATION> Rotating group NH2 by    -120.5858157737970     
 GROUPROTATION> Rotating group AMIDE by    -1.077412210816322     
 GROUPROTATION> Rotating group CH2CH32 by     20.79652850963936     
 GROUPROTATION> Rotating group 2CH2CH3 by     27.18352077282421     
Qu       4843 E=      -86.0022715088 steps=  228 RMS= 0.96737E-04 Markov E=    -87.05626684     t=      669.2
 GROUPROTATION> Rotating group AMIDE by     10.26759072715491     
 GROUPROTATION> Rotating group CH2CH32 by    -129.7561893257298     
 GROUPROTATION> Rotating group 2CH2CH3 by    -154.2652622378457     
Qu       4844 E=      -75.8261230929 steps=  278 RMS= 0.60792E-04 Markov E=    -86.00227151     t=      669.4
 GROUPROTATION> Rotating group NH2 by    8.6319124244953471E-002
Qu       4845 E=      -86.0022714587 steps=   53 RMS= 0.86071E-04 Markov E=    -86.00227151     t=      669.4
 GROUPROTATION> Rotating group COO by    -105.9520707131095     
 GROUPROTATION> Rotating group NH2 by    -94.54852461127444     
 GROUPROTATION> Rotating group AMIDE by    -70.90020525217571     
 GROUPROTATION> Rotating group CH2CH32 by     76.13052481242610     
 GROUPROTATION> Rotating group 2CH2CH3 by     159.6699150042308     
Qu       4846 E=      -84.9060352598 steps=  301 RMS= 0.62643E-04 Markov E=    -86.00227146     t=      669.6
 GROUPROTATION> Rotating group COO by     54.59907857522822     
 GROUPROTATION> Rotating group NH2 by     103.5035728555858     
 GROUPROTATION> Rotating group 2CH2CH3 by    -46.28379412238626     
Qu       4847 E=      -84.4170064233 steps=  264 RMS= 0.58951E-04 Markov E=    -84.90603526     t=      669.7
 GROUPROTATION> Rotating group COO by    -98.62457873240446     
 GROUPROTATION> Rotating group NH2 by    -164.4713247768335     
 GROUPROTATION> Rotating group AMIDE by     115.8472817848602     
 GROUPROTATION> Rotating group O2CH2CH3 by    -70.04844430215560     
Qu       4848 E=      -84.2066222188 steps=  321 RMS= 0.36994E-04 Markov E=    -84.41700642     t=      669.9
 GROUPROTATION> Rotating group AMIDE by     29.99095705030915     
 GROUPROTATION> Rotating group CH2CH31 by    -54.43121761572591     
 GROUPROTATION> Rotating group CH2CH32 by     103.3654422814323     
Qu       4849 E=      -81.2196809196 steps=  216 RMS= 0.35209E-04 Markov E=    -84.20662222     t=      670.0
 GROUPROTATION> Rotating group COO by     11.47751871693993     
 GROUPROTATION> Rotating group CH2CH31 by    -99.20740513423915     
 GROUPROTATION> Rotating group 2CH2CH3 by     166.8933920270501     
Qu       4850 E=      -81.6209778928 steps=  298 RMS= 0.86395E-04 Markov E=    -84.20662222     t=      670.2
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
 GROUPROTATION> Rotating group NH2 by     87.94892283178314     
 GROUPROTATION> Rotating group AMIDE by     10.63141664287174     
 GROUPROTATION> Rotating group CH2CH31 by     145.4933944142810     
 GROUPROTATION> Rotating group 2CH2CH3 by     147.8194043689745     
Qu       4851 E=      -83.4144329849 steps=  213 RMS= 0.69659E-04 Markov E=    -81.62097789     t=      670.3
 GROUPROTATION> Rotating group CH2CH31 by    -171.6512383012131     
 GROUPROTATION> Rotating group CH2CH32 by     61.37028258749154     
 GROUPROTATION> Rotating group 2CH2CH3 by    -108.3630824618310     
Qu       4852 E=      -78.2821884066 steps=  220 RMS= 0.37099E-04 Markov E=    -83.41443298     t=      670.4
 GROUPROTATION> Rotating group AMIDE by     31.38782033464592     
Qu       4853 E=      -83.4144331180 steps=  228 RMS= 0.12425E-04 Markov E=    -83.41443298     t=      670.6
Qu       4854 E=      -83.4144331180 steps=    0 RMS= 0.12425E-04 Markov E=    -83.41443312     t=      670.6
 GROUPROTATION> Rotating group COO by    -158.0390875601650     
 GROUPROTATION> Rotating group AMIDE by     151.3052552357144     
Qu       4855 E=      -85.2607114661 steps=  217 RMS= 0.81783E-04 Markov E=    -83.41443312     t=      670.7
 GROUPROTATION> Rotating group CH2CH31 by     177.2088633579114     
Qu       4856 E=      -83.5412923665 steps=  283 RMS= 0.97198E-04 Markov E=    -85.26071147     t=      670.9
 GROUPROTATION> Rotating group NH2 by     49.08449387796426     
 GROUPROTATION> Rotating group CH2CH31 by     74.95739162128118     
 GROUPROTATION> Rotating group CH2CH32 by     100.7931905448786     
 GROUPROTATION> Rotating group 2CH2CH3 by    -18.46345284297529     
 GROUPROTATION> Rotating group O2CH2CH3 by     86.60914207464198     
Qu       4857 E=      -85.9215492207 steps=  273 RMS= 0.74212E-04 Markov E=    -83.54129237     t=      671.0
 GROUPROTATION> Rotating group NH2 by    -153.1755540324660     
Qu       4858 E=      -85.1218627885 steps=  209 RMS= 0.45485E-04 Markov E=    -85.92154922     t=      671.1
 GROUPROTATION> Rotating group COO by     158.2318701492017     
 GROUPROTATION> Rotating group NH2 by     153.2047109528722     
 GROUPROTATION> Rotating group AMIDE by    -83.24897799945764     
 GROUPROTATION> Rotating group CH2CH31 by    -103.5770764807444     
 GROUPROTATION> Rotating group 2CH2CH3 by    -140.4753116131450     
Qu       4859 E=      -81.9763387622 steps=  256 RMS= 0.71585E-04 Markov E=    -85.12186279     t=      671.3
 GROUPROTATION> Rotating group NH2 by     125.6564634312834     
 GROUPROTATION> Rotating group CH2CH31 by     63.61315432607084     
 GROUPROTATION> Rotating group O2CH2CH3 by    -81.14957101038885     
Qu       4860 E=      -83.8411289473 steps=  285 RMS= 0.70571E-04 Markov E=    -85.12186279     t=      671.4
 GROUPROTATION> Rotating group NH2 by    -15.84306246613198     
 GROUPROTATION> Rotating group CH2CH32 by     48.15996466961411     
Qu       4861 E=      -85.1218627102 steps=  216 RMS= 0.71264E-04 Markov E=    -85.12186279     t=      671.6
 GROUPROTATION> Rotating group COO by     81.90992985063656     
 GROUPROTATION> Rotating group NH2 by     120.0247713137428     
 GROUPROTATION> Rotating group CH2CH32 by     12.39663961915475     
Qu       4862 E=      -85.9215491701 steps=  224 RMS= 0.91445E-04 Markov E=    -85.12186271     t=      671.7
 GROUPROTATION> Rotating group COO by     86.64981956442683     
 GROUPROTATION> Rotating group CH2CH31 by    -99.39438078861519     
Qu       4863 E=      -85.8063879354 steps=  252 RMS= 0.94723E-04 Markov E=    -85.92154917     t=      671.8
 GROUPROTATION> Rotating group COO by    -152.8109067623842     
 GROUPROTATION> Rotating group AMIDE by     90.78963545075274     
 GROUPROTATION> Rotating group CH2CH32 by     141.8330184429006     
Qu       4864 E=      -86.3824361916 steps=  263 RMS= 0.30392E-04 Markov E=    -85.80638794     t=      672.0
 GROUPROTATION> Rotating group COO by    -131.1537325460692     
 GROUPROTATION> Rotating group NH2 by     72.13394455361610     
 GROUPROTATION> Rotating group AMIDE by    -70.30925343168245     
 GROUPROTATION> Rotating group CH2CH31 by    -10.43774232873179     
 GROUPROTATION> Rotating group 2CH2CH3 by    -11.59356479153251     
Qu       4865 E=      -86.4297109573 steps=  245 RMS= 0.64296E-04 Markov E=    -86.38243619     t=      672.1
 GROUPROTATION> Rotating group NH2 by    -92.28965153236065     
 GROUPROTATION> Rotating group CH2CH31 by     55.85863337177150     
 GROUPROTATION> Rotating group O2CH2CH3 by    -36.72842588058392     
Qu       4866 E=      -83.9670919533 steps=  236 RMS= 0.98475E-04 Markov E=    -86.42971096     t=      672.2
 GROUPROTATION> Rotating group COO by     37.03965324351764     
 GROUPROTATION> Rotating group CH2CH31 by    -137.9100013111810     
 GROUPROTATION> Rotating group CH2CH32 by    -157.8962808433575     
 GROUPROTATION> Rotating group 2CH2CH3 by    -40.81105178302304     
Qu       4867 E=      -82.8103225895 steps=  312 RMS= 0.67599E-04 Markov E=    -83.96709195     t=      672.4
 GROUPROTATION> Rotating group COO by     159.4615083309979     
 GROUPROTATION> Rotating group NH2 by    -125.5819833790878     
 GROUPROTATION> Rotating group CH2CH31 by     36.77956266767495     
 GROUPROTATION> Rotating group CH2CH32 by    0.5029348127237210     
 GROUPROTATION> Rotating group 2CH2CH3 by    -116.4956161566138     
Qu       4868 E=      -76.1209473850 steps=  216 RMS= 0.66798E-04 Markov E=    -82.81032259     t=      672.5
 GROUPROTATION> Rotating group CH2CH32 by    -93.00524873404595     
Qu       4869 E=      -85.3202705909 steps=  243 RMS= 0.63629E-04 Markov E=    -82.81032259     t=      672.7
Qu       4870 E=      -85.3202705909 steps=    0 RMS= 0.63629E-04 Markov E=    -85.32027059     t=      672.7
 GROUPROTATION> Rotating group COO by    -76.73029441954415     
 GROUPROTATION> Rotating group AMIDE by     119.6934350980000     
Qu       4871 E=      -83.4514104623 steps=  248 RMS= 0.50472E-04 Markov E=    -85.32027059     t=      672.8
 GROUPROTATION> Rotating group COO by     145.5824339903452     
 GROUPROTATION> Rotating group NH2 by     151.5883063098431     
 GROUPROTATION> Rotating group AMIDE by    -146.3617025622821     
 GROUPROTATION> Rotating group CH2CH32 by     172.2279169012689     
Qu       4872 E=      -81.9248018403 steps=  230 RMS= 0.88597E-04 Markov E=    -85.32027059     t=      672.9
 GROUPROTATION> Rotating group NH2 by    -151.9701432487724     
 GROUPROTATION> Rotating group AMIDE by     121.6224836526957     
 GROUPROTATION> Rotating group CH2CH31 by    -82.53901370340952     
 GROUPROTATION> Rotating group CH2CH32 by     22.70262866717740     
 GROUPROTATION> Rotating group 2CH2CH3 by    -153.4302398775646     
Qu       4873 E=      -82.0229062605 steps=  327 RMS= 0.63600E-04 Markov E=    -81.92480184     t=      673.1
 GROUPROTATION> Rotating group AMIDE by     97.05193968600064     
 GROUPROTATION> Rotating group CH2CH31 by     6.449224654032299     
 GROUPROTATION> Rotating group CH2CH32 by    -34.40391056591361     
 GROUPROTATION> Rotating group O2CH2CH3 by     157.2420118715008     
Qu       4874 E=      -78.7945557420 steps=  311 RMS= 0.83341E-04 Markov E=    -82.02290626     t=      673.3
 GROUPROTATION> Rotating group COO by    -152.5548731281304     
Qu       4875 E=      -78.7962520092 steps=  194 RMS= 0.63487E-04 Markov E=    -78.79455574     t=      673.4
 GROUPROTATION> Rotating group COO by     20.02021282886163     
 GROUPROTATION> Rotating group CH2CH32 by    -97.76817695230422     
Qu       4876 E=      -81.6184494750 steps=  280 RMS= 0.93771E-04 Markov E=    -78.79625201     t=      673.6
 GROUPROTATION> Rotating group NH2 by     122.4409622170039     
 GROUPROTATION> Rotating group CH2CH31 by    -91.56512009924249     
 GROUPROTATION> Rotating group CH2CH32 by    -49.55619542145687     
 GROUPROTATION> Rotating group O2CH2CH3 by    0.5048825148616132     
Qu       4877 E=      -83.9547204947 steps=  248 RMS= 0.95943E-04 Markov E=    -81.61844948     t=      673.7
 GROUPROTATION> Rotating group COO by     128.6409634019624     
 GROUPROTATION> Rotating group NH2 by     46.83285190199783     
 GROUPROTATION> Rotating group CH2CH31 by     89.29670160281556     
 GROUPROTATION> Rotating group CH2CH32 by    -29.03392204878328     
Qu       4878 E=      -83.8384224261 steps=  242 RMS= 0.72014E-04 Markov E=    -83.95472049     t=      673.9
 GROUPROTATION> Rotating group COO by    -71.12087568091759     
 GROUPROTATION> Rotating group NH2 by     76.95207230835059     
 GROUPROTATION> Rotating group CH2CH31 by     40.94259244644793     
 GROUPROTATION> Rotating group CH2CH32 by    -129.2710358396614     
 GROUPROTATION> Rotating group 2CH2CH3 by    -7.346542213260375     
Qu       4879 E=      -83.5567951673 steps=  217 RMS= 0.82857E-04 Markov E=    -83.83842243     t=      674.0
 GROUPROTATION> Rotating group COO by    -154.8147014562708     
 GROUPROTATION> Rotating group NH2 by     131.7805611243440     
 GROUPROTATION> Rotating group AMIDE by    -123.8211824371441     
 GROUPROTATION> Rotating group 2CH2CH3 by     88.29522178843308     
Qu       4880 E=      -85.6564811329 steps=  253 RMS= 0.51085E-04 Markov E=    -83.55679517     t=      674.1
 GROUPROTATION> Rotating group AMIDE by     8.273474607468048     
 GROUPROTATION> Rotating group CH2CH32 by    -88.33510071980271     
Qu       4881 E=      -85.2225250724 steps=  212 RMS= 0.85005E-04 Markov E=    -85.65648113     t=      674.2
 GROUPROTATION> Rotating group COO by     77.67165075509513     
 GROUPROTATION> Rotating group NH2 by     152.6684615907971     
 GROUPROTATION> Rotating group AMIDE by    -4.934177326828030     
Qu       4882 E=      -86.2896603522 steps=  217 RMS= 0.56432E-04 Markov E=    -85.22252507     t=      674.4
 GROUPROTATION> Rotating group NH2 by     50.43078771988947     
 GROUPROTATION> Rotating group AMIDE by    -124.4106422231895     
 GROUPROTATION> Rotating group CH2CH31 by     28.12018065714685     
 GROUPROTATION> Rotating group O2CH2CH3 by    -78.60622157490852     
Qu       4883 E=      -84.3767058264 steps=  245 RMS= 0.97356E-04 Markov E=    -86.28966035     t=      674.5
 GROUPROTATION> Rotating group COO by    -103.9054485147642     
 GROUPROTATION> Rotating group NH2 by    -134.5726520320644     
 GROUPROTATION> Rotating group CH2CH32 by     41.62759457309744     
Qu       4884 E=      -85.2213189387 steps=  247 RMS= 0.55039E-04 Markov E=    -86.28966035     t=      674.6
 GROUPROTATION> Rotating group COO by     169.2246100255965     
 GROUPROTATION> Rotating group NH2 by     153.9220199219234     
 GROUPROTATION> Rotating group AMIDE by    -60.33534859977522     
 GROUPROTATION> Rotating group CH2CH32 by     154.2340119244429     
Qu       4885 E=      -85.9887644814 steps=  252 RMS= 0.87292E-04 Markov E=    -86.28966035     t=      674.8
 GROUPROTATION> Rotating group COO by    -88.39005202366178     
 GROUPROTATION> Rotating group NH2 by     100.0471414253347     
 GROUPROTATION> Rotating group AMIDE by    -97.20223799108031     
 GROUPROTATION> Rotating group CH2CH31 by     167.6304555640134     
 GROUPROTATION> Rotating group CH2CH32 by    -76.33744715736181     
Qu       4886 E=      -82.2143312754 steps=  245 RMS= 0.69470E-04 Markov E=    -85.98876448     t=      674.9
 GROUPROTATION> Rotating group COO by     87.30160600586021     
 GROUPROTATION> Rotating group NH2 by    -20.64649204810083     
Qu       4887 E=      -85.9887643501 steps=  214 RMS= 0.67701E-04 Markov E=    -85.98876448     t=      675.0
 GROUPROTATION> Rotating group COO by     60.82848670172613     
 GROUPROTATION> Rotating group NH2 by     134.6661743592367     
 GROUPROTATION> Rotating group CH2CH32 by    -86.98042584766024     
Qu       4888 E=      -85.2213188160 steps=  220 RMS= 0.79068E-04 Markov E=    -85.98876435     t=      675.1
 GROUPROTATION> Rotating group AMIDE by     76.05457035111318     
 GROUPROTATION> Rotating group CH2CH32 by     114.9655872324943     
 GROUPROTATION> Rotating group O2CH2CH3 by     127.5145859437175     
Qu       4889 E=      -81.2050026836 steps=  244 RMS= 0.87615E-04 Markov E=    -85.22131882     t=      675.3
 GROUPROTATION> Rotating group NH2 by    -178.4469227599826     
 GROUPROTATION> Rotating group CH2CH31 by     94.33583994365209     
Qu       4890 E=      -84.6239345729 steps=  226 RMS= 0.81853E-04 Markov E=    -85.22131882     t=      675.4
 GROUPROTATION> Rotating group NH2 by    -41.61109879366263     
 GROUPROTATION> Rotating group CH2CH31 by     43.90358494403510     
 GROUPROTATION> Rotating group O2CH2CH3 by     85.11321296831851     
Qu       4891 E=      -84.2335580407 steps=  301 RMS= 0.56866E-04 Markov E=    -85.22131882     t=      675.6
 GROUPROTATION> Rotating group COO by     112.2949205516969     
 GROUPROTATION> Rotating group NH2 by     37.12857844482155     
 GROUPROTATION> Rotating group AMIDE by     41.88491064704434     
Qu       4892 E=      -85.2225249766 steps=  219 RMS= 0.88259E-04 Markov E=    -85.22131882     t=      675.7
 GROUPROTATION> Rotating group COO by     53.67710670748234     
 GROUPROTATION> Rotating group NH2 by    -38.00273434572225     
 GROUPROTATION> Rotating group CH2CH31 by    -59.16162912623675     
 GROUPROTATION> Rotating group CH2CH32 by    -25.32497228420137     
Qu       4893 E=      -84.6381919455 steps=  234 RMS= 0.78529E-04 Markov E=    -85.22252498     t=      675.8
 GROUPROTATION> Rotating group COO by    -102.6786849156281     
 GROUPROTATION> Rotating group NH2 by     67.64459692923458     
 GROUPROTATION> Rotating group CH2CH32 by     37.02673235595820     
 GROUPROTATION> Rotating group 2CH2CH3 by    -169.4109286114274     
 GROUPROTATION> Rotating group O2CH2CH3 by     9.632085254931027     
Qu       4894 E=      -79.4753404293 steps=  212 RMS= 0.54577E-04 Markov E=    -84.63819195     t=      675.9
 GROUPROTATION> Rotating group COO by     96.81006915190717     
 GROUPROTATION> Rotating group NH2 by     23.64592712916059     
 GROUPROTATION> Rotating group AMIDE by    -85.62722970927398     
Qu       4895 E=      -82.4606644430 steps=  269 RMS= 0.61945E-04 Markov E=    -84.63819195     t=      676.1
 GROUPROTATION> Rotating group NH2 by    -41.60551079232194     
 GROUPROTATION> Rotating group CH2CH31 by     86.56748023463727     
 GROUPROTATION> Rotating group CH2CH32 by    -36.35799380940382     
Qu       4896 E=      -83.4671773277 steps=  220 RMS= 0.64103E-04 Markov E=    -82.46066444     t=      676.2
 GROUPROTATION> Rotating group COO by    -123.8007006012791     
 GROUPROTATION> Rotating group NH2 by    -167.9843902332233     
 GROUPROTATION> Rotating group CH2CH31 by     164.1871705784915     
Qu       4897 E=      -83.0016946849 steps=  223 RMS= 0.95708E-04 Markov E=    -83.46717733     t=      676.3
 GROUPROTATION> Rotating group COO by     24.79963382324484     
 GROUPROTATION> Rotating group NH2 by    -56.64634067036963     
 GROUPROTATION> Rotating group CH2CH31 by    -25.02281984670280     
Qu       4898 E=      -83.0016947439 steps=  218 RMS= 0.96927E-04 Markov E=    -83.00169468     t=      676.5
 GROUPROTATION> Rotating group COO by     150.6893679589055     
 GROUPROTATION> Rotating group NH2 by    -142.2104187981484     
 GROUPROTATION> Rotating group AMIDE by    -157.0533507413140     
 GROUPROTATION> Rotating group CH2CH32 by    -39.94677655284569     
 GROUPROTATION> Rotating group 2CH2CH3 by    -95.00313539893007     
Qu       4899 E=      -87.0941111339 steps=  273 RMS= 0.69960E-04 Markov E=    -83.00169474     t=      676.6
 GROUPROTATION> Rotating group COO by    -165.6365340235042     
 GROUPROTATION> Rotating group NH2 by    -135.8961698566854     
 GROUPROTATION> Rotating group CH2CH31 by    -65.86294045638954     
 GROUPROTATION> Rotating group CH2CH32 by    -176.0952717716201     
Qu       4900 E=      -83.0626776821 steps=  257 RMS= 0.53512E-04 Markov E=    -87.09411113     t=      676.8
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 NH2 by     160.7820475770627     
 GROUPROTATION> Rotating group AMIDE by     162.5269136609659     
 GROUPROTATION> Rotating group CH2CH31 by     44.73012904516239     
 GROUPROTATION> Rotating group CH2CH32 by    -173.7960567858291     
Qu       4901 E=      -81.2556765195 steps=  292 RMS= 0.74232E-04 Markov E=    -87.09411113     t=      677.0
 GROUPROTATION> Rotating group NH2 by    -50.30507033030744     
 GROUPROTATION> Rotating group CH2CH31 by    -101.0468256442688     
 GROUPROTATION> Rotating group CH2CH32 by     87.67276344968101     
 GROUPROTATION> Rotating group 2CH2CH3 by     65.38208485934726     
 GROUPROTATION> Rotating group O2CH2CH3 by     156.6462953422777     
Qu       4902 E=      -84.6979782256 steps=  300 RMS= 0.63173E-04 Markov E=    -87.09411113     t=      677.1
 GROUPROTATION> Rotating group COO by     115.1896385807514     
 GROUPROTATION> Rotating group NH2 by     141.7376716222833     
 GROUPROTATION> Rotating group AMIDE by     126.1699544995514     
 GROUPROTATION> Rotating group CH2CH32 by    -95.89727999014382     
 GROUPROTATION> Rotating group O2CH2CH3 by    -108.0941397252920     
Qu       4903 E=      -79.6289035037 steps=  251 RMS= 0.93438E-04 Markov E=    -87.09411113     t=      677.3
 GROUPROTATION> Rotating group COO by     110.9719137589333     
 GROUPROTATION> Rotating group CH2CH31 by    -99.20741936142875     
 GROUPROTATION> Rotating group CH2CH32 by    -49.97041248202370     
 GROUPROTATION> Rotating group 2CH2CH3 by     172.6902187316451     
Qu       4904 E=      -83.8073386690 steps=  398 RMS= 0.85176E-04 Markov E=    -87.09411113     t=      677.5
 GROUPROTATION> Rotating group COO by     161.7621259468669     
 GROUPROTATION> Rotating group NH2 by    -13.16752499473106     
Qu       4905 E=      -87.0942189499 steps=  193 RMS= 0.68503E-04 Markov E=    -87.09411113     t=      677.6
 GROUPROTATION> Rotating group COO by    -78.41517542659746     
 GROUPROTATION> Rotating group CH2CH31 by    -55.68096687881376     
 GROUPROTATION> Rotating group CH2CH32 by     125.2775251105250     
 GROUPROTATION> Rotating group 2CH2CH3 by     162.2292203540073     
Qu       4906 E=      -83.7514285109 steps=  327 RMS= 0.54956E-04 Markov E=    -87.09421895     t=      677.8
 GROUPROTATION> Rotating group NH2 by    -171.1265267247367     
 GROUPROTATION> Rotating group CH2CH31 by    -73.09290193110023     
Qu       4907 E=      -85.7760146343 steps=  268 RMS= 0.85014E-04 Markov E=    -87.09421895     t=      678.0
 GROUPROTATION> Rotating group AMIDE by    -53.15265274193571     
 GROUPROTATION> Rotating group 2CH2CH3 by    -98.23242937500376     
Qu       4908 E=      -83.9670910754 steps=  255 RMS= 0.99132E-04 Markov E=    -85.77601463     t=      678.1
 GROUPROTATION> Rotating group COO by     163.9557288602827     
 GROUPROTATION> Rotating group NH2 by    -77.94503080946178     
 GROUPROTATION> Rotating group CH2CH31 by     32.35857694657899     
 GROUPROTATION> Rotating group CH2CH32 by     97.07249035405124     
 GROUPROTATION> Rotating group 2CH2CH3 by     145.6323372559925     
Qu       4909 E=      -85.9887644811 steps=  249 RMS= 0.70415E-04 Markov E=    -83.96709108     t=      678.3
 GROUPROTATION> Rotating group CH2CH32 by     159.8506554816293     
Qu       4910 E=      -86.3248366553 steps=  221 RMS= 0.91757E-05 Markov E=    -85.98876448     t=      678.4
 GROUPROTATION> Rotating group COO by     59.27424845502598     
 GROUPROTATION> Rotating group NH2 by    -160.6123448448251     
 GROUPROTATION> Rotating group 2CH2CH3 by    -23.82171117503748     
 GROUPROTATION> Rotating group O2CH2CH3 by     71.63481184740560     
Qu       4911 E=      -87.0262472361 steps=  293 RMS= 0.79974E-04 Markov E=    -86.32483666     t=      678.6
 GROUPROTATION> Rotating group COO by     85.52065786055418     
 GROUPROTATION> Rotating group NH2 by    -97.60422075949198     
Qu       4912 E=      -85.9660733172 steps=  226 RMS= 0.96977E-04 Markov E=    -87.02624724     t=      678.7
 GROUPROTATION> Rotating group COO by    -153.4460990199213     
 GROUPROTATION> Rotating group AMIDE by    -122.6244654071182     
 GROUPROTATION> Rotating group CH2CH32 by     65.95742473365765     
 GROUPROTATION> Rotating group O2CH2CH3 by    -133.7441027170289     
Qu       4913 E=      -82.9059024534 steps=  273 RMS= 0.63359E-04 Markov E=    -85.96607332     t=      678.8
 GROUPROTATION> Rotating group COO by    -69.07369607284251     
 GROUPROTATION> Rotating group 2CH2CH3 by    -1.028577077203643     
Qu       4914 E=      -85.9660731669 steps=  204 RMS= 0.93039E-04 Markov E=    -85.96607332     t=      679.0
 GROUPROTATION> Rotating group COO by    -31.86528289892065     
 GROUPROTATION> Rotating group NH2 by     50.89366877845054     
Qu       4915 E=      -85.9660733778 steps=  218 RMS= 0.77221E-04 Markov E=    -85.96607317     t=      679.1
 GROUPROTATION> Rotating group NH2 by     139.3871527878538     
 GROUPROTATION> Rotating group AMIDE by    -1.680760797486585     
 GROUPROTATION> Rotating group 2CH2CH3 by     148.6911283325887     
Qu       4916 E=      -81.5782762572 steps=  288 RMS= 0.83120E-04 Markov E=    -85.96607338     t=      679.3
 GROUPROTATION> Rotating group COO by    -80.56224638456159     
 GROUPROTATION> Rotating group NH2 by    -103.2091583661877     
 GROUPROTATION> Rotating group AMIDE by    -142.6243291497187     
 GROUPROTATION> Rotating group CH2CH32 by    -102.0222418786266     
Qu       4917 E=      -84.3988406702 steps=  236 RMS= 0.76525E-04 Markov E=    -85.96607338     t=      679.4
 GROUPROTATION> Rotating group COO by     35.53142273499436     
 GROUPROTATION> Rotating group CH2CH31 by     135.2415710028476     
Qu       4918 E=      -82.0154687574 steps=  249 RMS= 0.94284E-04 Markov E=    -85.96607338     t=      679.5
 GROUPROTATION> Rotating group COO by    -29.93148018945189     
 GROUPROTATION> Rotating group NH2 by    -7.126565256801607     
 GROUPROTATION> Rotating group CH2CH31 by     138.8292849880286     
Qu       4919 E=      -82.0154687569 steps=  245 RMS= 0.87807E-04 Markov E=    -85.96607338     t=      679.7
 GROUPROTATION> Rotating group NH2 by    -25.82359007311736     
 GROUPROTATION> Rotating group AMIDE by     58.86412653544721     
 GROUPROTATION> Rotating group O2CH2CH3 by     177.3306761842861     
Qu       4920 E=      -82.4969350506 steps=  321 RMS= 0.61926E-04 Markov E=    -85.96607338     t=      679.8
 GROUPROTATION> Rotating group COO by    -48.19920006255509     
 GROUPROTATION> Rotating group NH2 by    -140.5965149545393     
 GROUPROTATION> Rotating group AMIDE by    -92.09319425152376     
 GROUPROTATION> Rotating group 2CH2CH3 by    -143.7470890482157     
Qu       4921 E=      -82.4157175748 steps=  258 RMS= 0.77270E-04 Markov E=    -85.96607338     t=      680.0
 GROUPROTATION> Rotating group COO by     97.97495083804471     
 GROUPROTATION> Rotating group CH2CH32 by     74.90833341212037     
 GROUPROTATION> Rotating group O2CH2CH3 by     87.12666393402604     
Qu       4922 E=      -85.2225250771 steps=  297 RMS= 0.43478E-04 Markov E=    -85.96607338     t=      680.2
 GROUPROTATION> Rotating group NH2 by    -155.8661191054481     
 GROUPROTATION> Rotating group AMIDE by    -162.2892568510679     
Qu       4923 E=      -84.2820178685 steps=  206 RMS= 0.43167E-04 Markov E=    -85.22252508     t=      680.3
 GROUPROTATION> Rotating group NH2 by     171.0431069896231     
Qu       4924 E=      -86.2896603635 steps=  207 RMS= 0.48164E-04 Markov E=    -85.22252508     t=      680.4
 GROUPROTATION> Rotating group O2CH2CH3 by    -150.1936858808026     
Qu       4925 E=      -82.5208730308 steps=  228 RMS= 0.44752E-04 Markov E=    -86.28966036     t=      680.5
 GROUPROTATION> Rotating group COO by     73.79932566589692     
 GROUPROTATION> Rotating group NH2 by     50.72136776672618     
 GROUPROTATION> Rotating group CH2CH31 by    -19.21303571468774     
Qu       4926 E=      -86.2896603810 steps=  210 RMS= 0.71136E-04 Markov E=    -86.28966036     t=      680.6
 GROUPROTATION> Rotating group COO by    -113.6281198236703     
 GROUPROTATION> Rotating group NH2 by     120.4581671084292     
 GROUPROTATION> Rotating group CH2CH32 by    -43.09016160626537     
Qu       4927 E=      -85.3819362390 steps=  223 RMS= 0.40305E-04 Markov E=    -86.28966038     t=      680.8
 GROUPROTATION> Rotating group CH2CH31 by     22.73384382909653     
 GROUPROTATION> Rotating group 2CH2CH3 by     151.9896843221258     
Qu       4928 E=      -83.0423289673 steps=  250 RMS= 0.89838E-04 Markov E=    -85.38193624     t=      680.9
 GROUPROTATION> Rotating group NH2 by     8.996246229881306     
 GROUPROTATION> Rotating group AMIDE by     79.97247252160410     
 GROUPROTATION> Rotating group CH2CH32 by    -77.14140073420843     
Qu       4929 E=      -81.1211879200 steps=  290 RMS= 0.67577E-04 Markov E=    -83.04232897     t=      681.1
 GROUPROTATION> Rotating group AMIDE by     112.7857771062997     
 GROUPROTATION> Rotating group CH2CH32 by    -172.8729518881160     
 GROUPROTATION> Rotating group 2CH2CH3 by    -178.0508472831560     
Qu       4930 E=      -84.6416255812 steps=  313 RMS= 0.65523E-04 Markov E=    -83.04232897     t=      681.2
 GROUPROTATION> Rotating group NH2 by     175.2417529337063     
 GROUPROTATION> Rotating group CH2CH32 by    -20.89788872269553     
Qu       4931 E=      -83.8489356185 steps=  215 RMS= 0.28360E-04 Markov E=    -84.64162558     t=      681.4
Qu       4932 E=      -83.8489356185 steps=    0 RMS= 0.28360E-04 Markov E=    -83.84893562     t=      681.4
 GROUPROTATION> Rotating group NH2 by     135.4761745916058     
 GROUPROTATION> Rotating group 2CH2CH3 by    -93.55276376310030     
Qu       4933 E=      -83.8384224293 steps=  261 RMS= 0.51849E-04 Markov E=    -83.84893562     t=      681.5
Qu       4934 E=      -83.8384224293 steps=    0 RMS= 0.51849E-04 Markov E=    -83.83842243     t=      681.5
 GROUPROTATION> Rotating group COO by     46.18916966822695     
 GROUPROTATION> Rotating group CH2CH31 by    -124.4419336477158     
 GROUPROTATION> Rotating group O2CH2CH3 by    -19.08361192205682     
Qu       4935 E=      -83.9519369065 steps=  240 RMS= 0.39473E-04 Markov E=    -83.83842243     t=      681.6
 GROUPROTATION> Rotating group NH2 by     34.00239779146030     
 GROUPROTATION> Rotating group 2CH2CH3 by    -57.64290515176307     
Qu       4936 E=      -83.9519369047 steps=  271 RMS= 0.94162E-04 Markov E=    -83.95193691     t=      681.8
 GROUPROTATION> Rotating group COO by     2.129486778630203     
 GROUPROTATION> Rotating group CH2CH32 by    -162.8430514034236     
Qu       4937 E=      -82.1042829919 steps=  206 RMS= 0.97190E-04 Markov E=    -83.95193690     t=      681.9
Qu       4938 E=      -83.9519369047 steps=    0 RMS= 0.94162E-04 Markov E=    -83.95193690     t=      681.9
 GROUPROTATION> Rotating group COO by    -90.67287300976720     
 GROUPROTATION> Rotating group NH2 by    -179.5042207114166     
 GROUPROTATION> Rotating group CH2CH32 by    -141.9978290312571     
 GROUPROTATION> Rotating group 2CH2CH3 by     118.9522757267798     
Qu       4939 E=      -81.0973747847 steps=  259 RMS= 0.36229E-04 Markov E=    -83.95193690     t=      682.1
 GROUPROTATION> Rotating group COO by    -95.16362525225864     
 GROUPROTATION> Rotating group NH2 by    -54.16301542315171     
 GROUPROTATION> Rotating group CH2CH32 by    -55.51536728403494     
Qu       4940 E=      -83.9547206322 steps=  252 RMS= 0.42692E-04 Markov E=    -83.95193690     t=      682.2
 GROUPROTATION> Rotating group COO by    -61.91244130764803     
 GROUPROTATION> Rotating group NH2 by    -167.3708317135849     
 GROUPROTATION> Rotating group CH2CH31 by     25.02084379150191     
 GROUPROTATION> Rotating group CH2CH32 by     144.6495009343859     
 GROUPROTATION> Rotating group 2CH2CH3 by    -2.723148446838335     
Qu       4941 E=      -83.5603092075 steps=  232 RMS= 0.51093E-05 Markov E=    -83.95472063     t=      682.3
 GROUPROTATION> Rotating group COO by    -18.68489988784650     
 GROUPROTATION> Rotating group NH2 by    -49.10156854379478     
 GROUPROTATION> Rotating group CH2CH32 by     1.833033381139390     
Qu       4942 E=      -83.5603091261 steps=  204 RMS= 0.72954E-04 Markov E=    -83.56030921     t=      682.4
 GROUPROTATION> Rotating group NH2 by    -100.4600990440806     
 GROUPROTATION> Rotating group O2CH2CH3 by    -159.2529258143323     
Qu       4943 E=      -81.5303954851 steps=  249 RMS= 0.79891E-04 Markov E=    -83.56030913     t=      682.6
 GROUPROTATION> Rotating group NH2 by    -106.6613323516143     
 GROUPROTATION> Rotating group AMIDE by    -101.4168002454086     
 GROUPROTATION> Rotating group O2CH2CH3 by     137.2088442336729     
Qu       4944 E=      -83.1857608292 steps=  305 RMS= 0.70081E-04 Markov E=    -83.56030913     t=      682.8
 GROUPROTATION> Rotating group COO by    -149.6915464036070     
 GROUPROTATION> Rotating group CH2CH32 by    -108.1534921047106     
 GROUPROTATION> Rotating group O2CH2CH3 by     41.11641371542957     
Qu       4945 E=      -83.0740487715 steps=  252 RMS= 0.89576E-04 Markov E=    -83.18576083     t=      682.9
 GROUPROTATION> Rotating group COO by     56.69717529345061     
Qu       4946 E=      -83.0740486487 steps=  217 RMS= 0.66567E-04 Markov E=    -83.07404877     t=      683.0
 GROUPROTATION> Rotating group COO by    -101.1272110057844     
 GROUPROTATION> Rotating group AMIDE by    -163.8609691360177     
 GROUPROTATION> Rotating group CH2CH32 by     55.92208735271211     
Qu       4947 E=      -85.2803477591 steps=  299 RMS= 0.76375E-04 Markov E=    -83.07404865     t=      683.2
 GROUPROTATION> Rotating group AMIDE by    -157.2402554911277     
 GROUPROTATION> Rotating group 2CH2CH3 by    -53.60222525828854     
Qu       4948 E=      -83.3009675152 steps=  259 RMS= 0.59100E-04 Markov E=    -85.28034776     t=      683.3
 GROUPROTATION> Rotating group COO by     32.63556304384000     
 GROUPROTATION> Rotating group AMIDE by    -162.2892785076174     
 GROUPROTATION> Rotating group O2CH2CH3 by    -87.22289290755752     
Qu       4949 E=      -83.7469298071 steps=  271 RMS= 0.87308E-04 Markov E=    -85.28034776     t=      683.5
 GROUPROTATION> Rotating group COO by    -23.60719706381974     
 GROUPROTATION> Rotating group NH2 by    -105.5446071185647     
 GROUPROTATION> Rotating group 2CH2CH3 by     100.7724244875755     
Qu       4950 E=      -81.9784310312 steps=  253 RMS= 0.70503E-04 Markov E=    -85.28034776     t=      683.6
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 AMIDE by    -32.69366316276106     
 GROUPROTATION> Rotating group 2CH2CH3 by     152.4891567189986     
Qu       4951 E=      -81.5744589250 steps=  251 RMS= 0.95967E-04 Markov E=    -85.28034776     t=      683.8
 GROUPROTATION> Rotating group AMIDE by    -67.98275037870233     
 GROUPROTATION> Rotating group CH2CH31 by     74.80949381190285     
Qu       4952 E=      -86.2865057014 steps=  229 RMS= 0.73824E-04 Markov E=    -85.28034776     t=      683.9
 GROUPROTATION> Rotating group COO by    -91.36103466796278     
 GROUPROTATION> Rotating group NH2 by     72.36560960283120     
 GROUPROTATION> Rotating group AMIDE by    -78.00304394351761     
 GROUPROTATION> Rotating group CH2CH31 by    -39.41306554493925     
 GROUPROTATION> Rotating group O2CH2CH3 by    -149.2643830558725     
Qu       4953 E=      -83.6182253316 steps=  244 RMS= 0.34679E-04 Markov E=    -86.28650570     t=      684.0
 GROUPROTATION> Rotating group COO by    -172.2053940820763     
Qu       4954 E=      -86.2850828469 steps=  158 RMS= 0.83794E-04 Markov E=    -86.28650570     t=      684.1
 GROUPROTATION> Rotating group COO by    -43.38136470419199     
 GROUPROTATION> Rotating group O2CH2CH3 by    -113.0448022867354     
Qu       4955 E=      -85.5146103398 steps=  257 RMS= 0.65429E-04 Markov E=    -86.28508285     t=      684.3
 GROUPROTATION> Rotating group COO by    -3.254855458590580     
 GROUPROTATION> Rotating group NH2 by    -83.43915637008082     
 GROUPROTATION> Rotating group O2CH2CH3 by    -174.3251431434712     
Qu       4956 E=      -82.8147951510 steps=  277 RMS= 0.77979E-04 Markov E=    -85.51461034     t=      684.4
 GROUPROTATION> Rotating group NH2 by    -6.714595415413953     
 GROUPROTATION> Rotating group CH2CH31 by    -138.9760968614990     
 GROUPROTATION> Rotating group O2CH2CH3 by    -80.66547596617096     
Qu       4957 E=      -83.8567176173 steps=  243 RMS= 0.89029E-04 Markov E=    -85.51461034     t=      684.6
 GROUPROTATION> Rotating group COO by    -99.41905977737856     
 GROUPROTATION> Rotating group AMIDE by    -5.138896502181498     
 GROUPROTATION> Rotating group CH2CH32 by    -113.5323879417136     
 GROUPROTATION> Rotating group 2CH2CH3 by     91.65929802695152     
Qu       4958 E=      -85.9518730502 steps=  251 RMS= 0.90739E-04 Markov E=    -85.51461034     t=      684.7
 GROUPROTATION> Rotating group NH2 by    -45.43603521287132     
 GROUPROTATION> Rotating group 2CH2CH3 by     37.02220386157444     
Qu       4959 E=      -85.9518732676 steps=  261 RMS= 0.77237E-04 Markov E=    -85.95187305     t=      684.8
 GROUPROTATION> Rotating group NH2 by    -68.95141392783216     
 GROUPROTATION> Rotating group CH2CH31 by     167.7670276110162     
 GROUPROTATION> Rotating group CH2CH32 by    -104.8582789669443     
Qu       4960 E=      -85.2494209897 steps=  233 RMS= 0.20576E-04 Markov E=    -85.95187327     t=      685.0
 GROUPROTATION> Rotating group NH2 by    -97.91502925609784     
 GROUPROTATION> Rotating group AMIDE by    -87.64369882069465     
 GROUPROTATION> Rotating group CH2CH32 by    -101.4913716248131     
Qu       4961 E=      -79.9991346378 steps=  278 RMS= 0.48517E-04 Markov E=    -85.24942099     t=      685.1
 GROUPROTATION> Rotating group NH2 by     105.1492886565052     
 GROUPROTATION> Rotating group AMIDE by    -129.1054627295439     
 GROUPROTATION> Rotating group CH2CH31 by    -87.38901734161982     
Qu       4962 E=      -84.2395938350 steps=  209 RMS= 0.74417E-04 Markov E=    -85.24942099     t=      685.3
 GROUPROTATION> Rotating group COO by    -94.43960823026910     
 GROUPROTATION> Rotating group NH2 by     43.46653890208034     
 GROUPROTATION> Rotating group AMIDE by     68.24182876397958     
 GROUPROTATION> Rotating group 2CH2CH3 by     84.73229146001259     
Qu       4963 E=      -83.8963948622 steps=  267 RMS= 0.39549E-04 Markov E=    -85.24942099     t=      685.4
 GROUPROTATION> Rotating group COO by    -101.8755331052131     
 GROUPROTATION> Rotating group AMIDE by     4.942445697694753     
 GROUPROTATION> Rotating group CH2CH32 by     85.53894823727016     
Qu       4964 E=      -85.3435592027 steps=  242 RMS= 0.70266E-04 Markov E=    -85.24942099     t=      685.5
 GROUPROTATION> Rotating group AMIDE by     128.0493299377956     
 GROUPROTATION> Rotating group CH2CH32 by     76.56373981927207     
 GROUPROTATION> Rotating group 2CH2CH3 by    -117.2373669412071     
Qu       4965 E=      -84.3369407380 steps=  323 RMS= 0.78820E-04 Markov E=    -85.34355920     t=      685.7
 GROUPROTATION> Rotating group COO by    -78.44404730460606     
 GROUPROTATION> Rotating group AMIDE by     28.61734703478341     
 GROUPROTATION> Rotating group CH2CH31 by     75.70226585863736     
 GROUPROTATION> Rotating group CH2CH32 by     101.7660362237048     
 GROUPROTATION> Rotating group O2CH2CH3 by     125.3959657002557     
Qu       4966 E=      -83.5013258581 steps=  286 RMS= 0.45093E-04 Markov E=    -84.33694074     t=      685.9
 GROUPROTATION> Rotating group NH2 by     151.2334615132693     
 GROUPROTATION> Rotating group CH2CH32 by     85.90563023064126     
 GROUPROTATION> Rotating group 2CH2CH3 by    -133.3961230942358     
Qu       4967 E=      -84.3261059205 steps=  227 RMS= 0.72670E-04 Markov E=    -83.50132586     t=      686.0
 GROUPROTATION> Rotating group COO by    -118.9699121034603     
 GROUPROTATION> Rotating group NH2 by    -53.93277143801959     
 GROUPROTATION> Rotating group AMIDE by    -109.4082295911204     
 GROUPROTATION> Rotating group CH2CH31 by     150.9474649232955     
 GROUPROTATION> Rotating group CH2CH32 by     17.57361442271153     
Qu       4968 E=      -86.0923712219 steps=  245 RMS= 0.95321E-04 Markov E=    -84.32610592     t=      686.2
 GROUPROTATION> Rotating group NH2 by     175.6767831277199     
 GROUPROTATION> Rotating group AMIDE by    -106.0593568464520     
Qu       4969 E=      -86.4916753635 steps=  271 RMS= 0.45079E-04 Markov E=    -86.09237122     t=      686.3
 GROUPROTATION> Rotating group COO by     27.59153171440005     
 GROUPROTATION> Rotating group NH2 by    -93.03645600159703     
 GROUPROTATION> Rotating group CH2CH31 by    -17.52238466471904     
 GROUPROTATION> Rotating group O2CH2CH3 by     18.40447747458829     
Qu       4970 E=      -85.6796723664 steps=  257 RMS= 0.78997E-04 Markov E=    -86.49167536     t=      686.5
 GROUPROTATION> Rotating group COO by    -121.3861103249317     
 GROUPROTATION> Rotating group NH2 by     172.5591649779377     
 GROUPROTATION> Rotating group CH2CH32 by     36.12238056839187     
Qu       4971 E=      -86.5065886213 steps=  220 RMS= 0.82469E-04 Markov E=    -85.67967237     t=      686.6
 GROUPROTATION> Rotating group COO by     156.7236439203723     
 GROUPROTATION> Rotating group NH2 by    -61.20139631771700     
 GROUPROTATION> Rotating group AMIDE by     115.2832036160072     
 GROUPROTATION> Rotating group CH2CH31 by     67.30763052471534     
 GROUPROTATION> Rotating group CH2CH32 by    -53.87607093080356     
 GROUPROTATION> Rotating group O2CH2CH3 by     155.8670745477521     
Qu       4972 E=      -81.0608149567 steps=  323 RMS= 0.79682E-04 Markov E=    -86.50658862     t=      686.8
 GROUPROTATION> Rotating group COO by     23.47740071975075     
 GROUPROTATION> Rotating group NH2 by     124.9602348232249     
Qu       4973 E=      -86.0961302148 steps=  198 RMS= 0.85609E-04 Markov E=    -86.50658862     t=      686.9
 GROUPROTATION> Rotating group NH2 by     70.26333776850943     
 GROUPROTATION> Rotating group CH2CH32 by    0.1963548139783633     
Qu       4974 E=      -85.6841131783 steps=  203 RMS= 0.80606E-04 Markov E=    -86.09613021     t=      687.0
 GROUPROTATION> Rotating group NH2 by     142.5032812582516     
 GROUPROTATION> Rotating group 2CH2CH3 by    -34.36091838541361     
Qu       4975 E=      -86.5065887800 steps=  257 RMS= 0.75529E-04 Markov E=    -85.68411318     t=      687.1
 GROUPROTATION> Rotating group CH2CH31 by     154.6498839965197     
 GROUPROTATION> Rotating group CH2CH32 by     48.06417262117193     
Qu       4976 E=      -87.0019459776 steps=  237 RMS= 0.89234E-04 Markov E=    -86.50658878     t=      687.3
 GROUPROTATION> Rotating group NH2 by     106.3767668633753     
 GROUPROTATION> Rotating group AMIDE by     11.36583773485376     
 GROUPROTATION> Rotating group O2CH2CH3 by    -147.6464863666710     
Qu       4977 E=      -84.3989824988 steps=  212 RMS= 0.47656E-04 Markov E=    -87.00194598     t=      687.4
Qu       4978 E=      -87.0019459776 steps=    0 RMS= 0.89234E-04 Markov E=    -87.00194598     t=      687.4
 GROUPROTATION> Rotating group CH2CH31 by     30.02522584691846     
 GROUPROTATION> Rotating group 2CH2CH3 by     114.3662420730312     
 GROUPROTATION> Rotating group O2CH2CH3 by     29.79515097830373     
Qu       4979 E=      -85.2182229538 steps=  255 RMS= 0.73553E-04 Markov E=    -87.00194598     t=      687.5
 GROUPROTATION> Rotating group NH2 by     95.08808993487962     
 GROUPROTATION> Rotating group CH2CH32 by     88.10606505348395     
 GROUPROTATION> Rotating group 2CH2CH3 by    -72.84147253830479     
 GROUPROTATION> Rotating group O2CH2CH3 by     118.8238959356245     
Qu       4980 E=      -83.2208421697 steps=  223 RMS= 0.38411E-04 Markov E=    -85.21822295     t=      687.6
 GROUPROTATION> Rotating group COO by    -12.91164238127346     
Qu       4981 E=      -85.2182227580 steps=  191 RMS= 0.77895E-04 Markov E=    -85.21822295     t=      687.7
 GROUPROTATION> Rotating group COO by    -62.49917399365861     
 GROUPROTATION> Rotating group NH2 by    -48.18120850740588     
 GROUPROTATION> Rotating group CH2CH32 by    -165.9743587845968     
Qu       4982 E=      -82.9071607690 steps=  250 RMS= 0.97309E-04 Markov E=    -85.21822276     t=      687.9
 GROUPROTATION> Rotating group COO by     90.72705729155386     
 GROUPROTATION> Rotating group AMIDE by     176.2868096297860     
 GROUPROTATION> Rotating group O2CH2CH3 by    -100.1639685028337     
Qu       4983 E=      -85.0618756968 steps=  259 RMS= 0.56128E-04 Markov E=    -85.21822276     t=      688.0
Qu       4984 E=      -85.0618756968 steps=    0 RMS= 0.56128E-04 Markov E=    -85.06187570     t=      688.0
 GROUPROTATION> Rotating group COO by    -1.477916048668984     
 GROUPROTATION> Rotating group NH2 by    -160.2766900676993     
 GROUPROTATION> Rotating group CH2CH32 by     90.54078575949316     
 GROUPROTATION> Rotating group 2CH2CH3 by    -88.26795231399541     
 GROUPROTATION> Rotating group O2CH2CH3 by    -21.42021983454325     
Qu       4985 E=      -83.3745617803 steps=  313 RMS= 0.74769E-04 Markov E=    -85.06187570     t=      688.2
 GROUPROTATION> Rotating group COO by    -121.7872833569092     
 GROUPROTATION> Rotating group NH2 by    -7.906165198664823     
 GROUPROTATION> Rotating group AMIDE by    -36.94923457687562     
 GROUPROTATION> Rotating group CH2CH31 by     11.70103789900569     
 GROUPROTATION> Rotating group CH2CH32 by    -147.4299890303629     
 GROUPROTATION> Rotating group 2CH2CH3 by     46.92992507486152     
Qu       4986 E=      -84.0956984165 steps=  249 RMS= 0.50485E-04 Markov E=    -83.37456178     t=      688.4
 GROUPROTATION> Rotating group COO by     88.68384246027232     
 GROUPROTATION> Rotating group CH2CH31 by    -40.52861780058905     
 GROUPROTATION> Rotating group CH2CH32 by    -115.9854300470035     
 GROUPROTATION> Rotating group O2CH2CH3 by    -78.19263303654472     
Qu       4987 E=      -80.3399199068 steps=  270 RMS= 0.75948E-04 Markov E=    -84.09569842     t=      688.5
 GROUPROTATION> Rotating group COO by     54.03765571272532     
 GROUPROTATION> Rotating group NH2 by     26.84493624410305     
 GROUPROTATION> Rotating group AMIDE by     168.6188079193499     
Qu       4988 E=      -85.9513342696 steps=  205 RMS= 0.58260E-04 Markov E=    -84.09569842     t=      688.6
 GROUPROTATION> Rotating group COO by     129.4710131889471     
 GROUPROTATION> Rotating group NH2 by    -168.6146961248837     
 GROUPROTATION> Rotating group CH2CH32 by    -175.5013991195267     
 GROUPROTATION> Rotating group O2CH2CH3 by     127.5832449670502     
Qu       4989 E=      -82.9083470214 steps=  287 RMS= 0.94267E-04 Markov E=    -85.95133427     t=      688.8
 GROUPROTATION> Rotating group AMIDE by     168.5438527822764     
 GROUPROTATION> Rotating group CH2CH32 by    -69.45465003079680     
 GROUPROTATION> Rotating group 2CH2CH3 by     30.67869504638599     
Qu       4990 E=      -83.2028141226 steps=  222 RMS= 0.56936E-04 Markov E=    -82.90834702     t=      688.9
 GROUPROTATION> Rotating group COO by     147.4309926915904     
 GROUPROTATION> Rotating group NH2 by     71.21543353853116     
 GROUPROTATION> Rotating group CH2CH31 by     96.72901335466973     
 GROUPROTATION> Rotating group O2CH2CH3 by    -71.10555069890164     
Qu       4991 E=      -81.9116399654 steps=  295 RMS= 0.77429E-04 Markov E=    -83.20281412     t=      689.1
 GROUPROTATION> Rotating group COO by    -87.83418060014375     
 GROUPROTATION> Rotating group NH2 by     10.27428843995872     
 GROUPROTATION> Rotating group AMIDE by    -98.40356036084162     
 GROUPROTATION> Rotating group 2CH2CH3 by     47.96633008852276     
Qu       4992 E=      -85.1916108590 steps=  276 RMS= 0.47296E-04 Markov E=    -83.20281412     t=      689.2
 GROUPROTATION> Rotating group NH2 by     26.39362415553630     
 GROUPROTATION> Rotating group CH2CH31 by     59.50522887350269     
Qu       4993 E=      -85.1916107842 steps=  251 RMS= 0.90390E-04 Markov E=    -85.19161086     t=      689.4
 GROUPROTATION> Rotating group NH2 by    -75.42792949179326     
 GROUPROTATION> Rotating group AMIDE by     121.1455401771221     
 GROUPROTATION> Rotating group CH2CH32 by     163.3356228200568     
Qu       4994 E=      -79.9653617367 steps=  266 RMS= 0.82914E-04 Markov E=    -85.19161078     t=      689.5
 GROUPROTATION> Rotating group NH2 by    -8.876253394772441     
 GROUPROTATION> Rotating group CH2CH31 by    -136.7078594502579     
Qu       4995 E=      -85.7938002937 steps=  219 RMS= 0.98823E-04 Markov E=    -85.19161078     t=      689.6
 GROUPROTATION> Rotating group NH2 by     12.51882126219840     
 GROUPROTATION> Rotating group AMIDE by    -72.79971304854431     
 GROUPROTATION> Rotating group CH2CH31 by    -44.96940837991470     
 GROUPROTATION> Rotating group 2CH2CH3 by    -101.3100088424267     
Qu       4996 E=      -84.1623043627 steps=  301 RMS= 0.48024E-04 Markov E=    -85.79380029     t=      689.8
Qu       4997 E=      -84.1623043627 steps=    0 RMS= 0.48024E-04 Markov E=    -84.16230436     t=      689.8
 GROUPROTATION> Rotating group COO by     155.4416554976700     
 GROUPROTATION> Rotating group CH2CH31 by    -51.72095765854596     
Qu       4998 E=      -84.2242049696 steps=  231 RMS= 0.70889E-04 Markov E=    -84.16230436     t=      689.9
 GROUPROTATION> Rotating group COO by    -171.1050906677791     
Qu       4999 E=      -84.2275311135 steps=  193 RMS= 0.69724E-04 Markov E=    -84.22420497     t=      690.1
 GROUPROTATION> Rotating group COO by     113.9858097784620     
 GROUPROTATION> Rotating group NH2 by     144.2816004116574     
Qu       5000 E=      -83.8132022034 steps=  224 RMS= 0.89922E-04 Markov E=    -84.22753111     t=      690.2
Acceptance ratio for previous     50 steps=  0.7200  FAC=  1.0500
Steps are now:  STEP=    0.0000 Temperature is now:    1.5000
Acceptance ratio for run=     0.61400 Step=     0.00000 Angular step factor=     0.00000 T=     1.50000
Final Quench      1 energy=      -87.2898161707 steps=   12 RMS force=      0.0000091 time=      690.22
Final Quench      2 energy=      -87.2595595442 steps=    7 RMS force=      0.0000095 time=      690.23
Final Quench      3 energy=      -87.2220079182 steps=    6 RMS force=      0.0000041 time=      690.23
Final Quench      4 energy=      -87.1917290516 steps=    7 RMS force=      0.0000080 time=      690.24
Final Quench      5 energy=      -87.1066433926 steps=    2 RMS force=      0.0000066 time=      690.24
Final Quench      6 energy=      -87.0738781688 steps=   10 RMS force=      0.0000057 time=      690.24
Final Quench      7 energy=      -87.0449143593 steps=   22 RMS force=      0.0000099 time=      690.25
Final Quench      8 energy=      -87.0187352469 steps=    6 RMS force=      0.0000094 time=      690.26
Final Quench      9 energy=      -86.9959118505 steps=   89 RMS force=      0.0000078 time=      690.30
Final Quench     10 energy=      -86.7968874610 steps=    6 RMS force=      0.0000089 time=      690.31
Final Quench     11 energy=      -86.7695372017 steps=    7 RMS force=      0.0000091 time=      690.31
Final Quench     12 energy=      -86.7132984187 steps=   83 RMS force=      0.0000087 time=      690.35
Final Quench     13 energy=      -86.6812746399 steps=   65 RMS force=      0.0000094 time=      690.39
Final Quench     14 energy=      -86.6421547702 steps=    9 RMS force=      0.0000061 time=      690.39
Final Quench     15 energy=      -86.6147508022 steps=   17 RMS force=      0.0000081 time=      690.40
Final Quench     16 energy=      -86.5908778592 steps=  153 RMS force=      0.0000090 time=      690.48
Final Quench     17 energy=      -86.5650345447 steps=   29 RMS force=      0.0000094 time=      690.50
Final Quench     18 energy=      -86.5381874899 steps=   68 RMS force=      0.0000088 time=      690.53
Final Quench     19 energy=      -86.5065887816 steps=   11 RMS force=      0.0000076 time=      690.54
Final Quench     20 energy=      -86.4745661377 steps=   11 RMS force=      0.0000087 time=      690.54
Final Quench     21 energy=      -86.4538272343 steps=   20 RMS force=      0.0000095 time=      690.55
Final Quench     22 energy=      -86.4336147442 steps=   78 RMS force=      0.0000098 time=      690.59
Final Quench     23 energy=      -86.4121626833 steps=    6 RMS force=      0.0000071 time=      690.60
Final Quench     24 energy=      -86.3921576932 steps=    6 RMS force=      0.0000090 time=      690.60
Final Quench     25 energy=      -86.3406481211 steps=    1 RMS force=      0.0000099 time=      690.60
Final Quench     26 energy=      -86.3089419445 steps=    2 RMS force=      0.0000059 time=      690.60
Final Quench     27 energy=      -86.2875698693 steps=   42 RMS force=      0.0000090 time=      690.62
Final Quench     28 energy=      -86.2565820875 steps=    7 RMS force=      0.0000087 time=      690.63
Final Quench     29 energy=      -86.2202554178 steps=    7 RMS force=      0.0000095 time=      690.63
Final Quench     30 energy=      -86.1954844867 steps=   37 RMS force=      0.0000082 time=      690.65
Final Quench     31 energy=      -86.1753935651 steps=   11 RMS force=      0.0000072 time=      690.66
Final Quench     32 energy=      -86.1515641676 steps=    6 RMS force=      0.0000098 time=      690.66
Final Quench     33 energy=      -86.1166391047 steps=    6 RMS force=      0.0000081 time=      690.66
Final Quench     34 energy=      -86.0961305921 steps=  119 RMS force=      0.0000082 time=      690.73
Final Quench     35 energy=      -86.0713453627 steps=   23 RMS force=      0.0000095 time=      690.74
Final Quench     36 energy=      -86.0469038318 steps=    5 RMS force=      0.0000097 time=      690.74
Final Quench     37 energy=      -86.0256482929 steps=   54 RMS force=      0.0000094 time=      690.77
Final Quench     38 energy=      -86.0027441501 steps=   16 RMS force=      0.0000098 time=      690.78
Final Quench     39 energy=      -85.9807178009 steps=    9 RMS force=      0.0000097 time=      690.78
Final Quench     40 energy=      -85.9591964637 steps=   10 RMS force=      0.0000100 time=      690.79
Final Quench     41 energy=      -85.9354177116 steps=   36 RMS force=      0.0000076 time=      690.81
Final Quench     42 energy=      -85.9100551363 steps=    7 RMS force=      0.0000094 time=      690.81
Final Quench     43 energy=      -85.8719845896 steps=    7 RMS force=      0.0000091 time=      690.81
Final Quench     44 energy=      -85.8469676636 steps=    7 RMS force=      0.0000062 time=      690.82
Final Quench     45 energy=      -85.8238404254 steps=    9 RMS force=      0.0000077 time=      690.82
Final Quench     46 energy=      -85.8021442924 steps=    6 RMS force=      0.0000069 time=      690.83
Final Quench     47 energy=      -85.7820904839 steps=   76 RMS force=      0.0000094 time=      690.87
Final Quench     48 energy=      -85.7546395894 steps=   91 RMS force=      0.0000089 time=      690.91
Final Quench     49 energy=      -85.7309918737 steps=    8 RMS force=      0.0000083 time=      690.92
Final Quench     50 energy=      -85.7073649725 steps=    6 RMS force=      0.0000086 time=      690.92
Final Quench     51 energy=      -85.6871151804 steps=    2 RMS force=      0.0000058 time=      690.92
Final Quench     52 energy=      -85.6581824371 steps=   33 RMS force=      0.0000094 time=      690.94
Final Quench     53 energy=      -85.6338170768 steps=    9 RMS force=      0.0000085 time=      690.95
Final Quench     54 energy=      -85.6119458985 steps=    7 RMS force=      0.0000096 time=      690.95
Final Quench     55 energy=      -85.5721270570 steps=    7 RMS force=      0.0000095 time=      690.95
Final Quench     56 energy=      -85.5501155725 steps=   82 RMS force=      0.0000097 time=      691.00
Final Quench     57 energy=      -85.5229137342 steps=    2 RMS force=      0.0000084 time=      691.00
Final Quench     58 energy=      -85.4947335781 steps=   10 RMS force=      0.0000099 time=      691.00
Final Quench     59 energy=      -85.4722684899 steps=   11 RMS force=      0.0000080 time=      691.01
Final Quench     60 energy=      -85.4485699658 steps=    9 RMS force=      0.0000072 time=      691.01
Final Quench     61 energy=      -85.4238782391 steps=   21 RMS force=      0.0000095 time=      691.02
Final Quench     62 energy=      -85.4026569384 steps=   10 RMS force=      0.0000069 time=      691.03
Final Quench     63 energy=      -85.3825481092 steps=   11 RMS force=      0.0000083 time=      691.03
Final Quench     64 energy=      -85.3586629066 steps=   11 RMS force=      0.0000082 time=      691.04
Final Quench     65 energy=      -85.3356479752 steps=    7 RMS force=      0.0000066 time=      691.04
Final Quench     66 energy=      -85.3000914693 steps=    2 RMS force=      0.0000092 time=      691.05
Final Quench     67 energy=      -85.2655368023 steps=    7 RMS force=      0.0000097 time=      691.05
Final Quench     68 energy=      -85.2355649911 steps=    9 RMS force=      0.0000090 time=      691.05
Final Quench     69 energy=      -85.2087199476 steps=    7 RMS force=      0.0000084 time=      691.06
Final Quench     70 energy=      -85.1756365983 steps=   25 RMS force=      0.0000099 time=      691.07
Final Quench     71 energy=      -85.1547773197 steps=  102 RMS force=      0.0000069 time=      691.12
Final Quench     72 energy=      -85.1218628450 steps=   63 RMS force=      0.0000071 time=      691.16
Final Quench     73 energy=      -85.0965512952 steps=    6 RMS force=      0.0000071 time=      691.16
Final Quench     74 energy=      -85.0694431418 steps=   10 RMS force=      0.0000098 time=      691.17
Final Quench     75 energy=      -85.0487717633 steps=    9 RMS force=      0.0000089 time=      691.17
Final Quench     76 energy=      -85.0174779317 steps=    6 RMS force=      0.0000080 time=      691.17
Final Quench     77 energy=      -84.9871703545 steps=    6 RMS force=      0.0000092 time=      691.18
Final Quench     78 energy=      -84.9581749044 steps=   10 RMS force=      0.0000094 time=      691.18
Final Quench     79 energy=      -84.9337782343 steps=   43 RMS force=      0.0000090 time=      691.20
Final Quench     80 energy=      -84.9060352604 steps=    9 RMS force=      0.0000097 time=      691.21
Final Quench     81 energy=      -84.8838523170 steps=    7 RMS force=      0.0000087 time=      691.21
Final Quench     82 energy=      -84.8532539528 steps=   10 RMS force=      0.0000087 time=      691.22
Final Quench     83 energy=      -84.8249039065 steps=   10 RMS force=      0.0000099 time=      691.22
Final Quench     84 energy=      -84.8039324428 steps=    8 RMS force=      0.0000075 time=      691.23
Final Quench     85 energy=      -84.7771079693 steps=   20 RMS force=      0.0000084 time=      691.24
Final Quench     86 energy=      -84.7357197641 steps=   16 RMS force=      0.0000098 time=      691.25
Final Quench     87 energy=      -84.7117207669 steps=   10 RMS force=      0.0000074 time=      691.25
Final Quench     88 energy=      -84.6895621688 steps=   10 RMS force=      0.0000086 time=      691.26
Final Quench     89 energy=      -84.6612830976 steps=    6 RMS force=      0.0000086 time=      691.26
Final Quench     90 energy=      -84.6381919467 steps=   11 RMS force=      0.0000100 time=      691.27
Final Quench     91 energy=      -84.6049063940 steps=   13 RMS force=      0.0000099 time=      691.27
Final Quench     92 energy=      -84.5841812006 steps=   61 RMS force=      0.0000088 time=      691.31
Final Quench     93 energy=      -84.5577007972 steps=    6 RMS force=      0.0000099 time=      691.31
Final Quench     94 energy=      -84.5288794562 steps=    4 RMS force=      0.0000065 time=      691.31
Final Quench     95 energy=      -84.5019689383 steps=  131 RMS force=      0.0000088 time=      691.38
Final Quench     96 energy=      -84.4726490558 steps=   11 RMS force=      0.0000074 time=      691.39
Final Quench     97 energy=      -84.4483925189 steps=   12 RMS force=      0.0000094 time=      691.39
Final Quench     98 energy=      -84.4216730760 steps=   30 RMS force=      0.0000086 time=      691.41
Final Quench     99 energy=      -84.3989824993 steps=    9 RMS force=      0.0000079 time=      691.41
Final Quench    100 energy=      -84.3767058933 steps=   84 RMS force=      0.0000096 time=      691.46
