short_peptides-dataset/s3://toyokounqpeptides/tripep/NALAALACTHR-R1.dmd.1.out

          -------------------------------------------------------
          Amber 20 SANDER                              2020
          -------------------------------------------------------

| Run on 09/22/2020 at 03:26:21

|   Executable path: sander
| Working directory: /home/sebastian/all/17-R1
|          Hostname: Unknown
  [-O]verwriting output

File Assignments:
|  MDIN: dmd.1.inp                                                             
| MDOUT: NALAALACTHR-R1.dmd.1.out                                              
|INPCRD: min.1.crd                                                             
|  PARM: p.1.top                                                               
|RESTRT: NALAALACTHR-R1.prod.1.crd                                             
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
| MDFRC: mdfrc                                                                 
|  MDEN: mden                                                                  
| MDCRD: NALAALACTHR-R1.dmd.1.traj                                             
|MDINFO: mdinfo                                                                
|  MTMD: mtmd                                                                  
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                
|INPTRA: inptraj                                                               


 Here is the input file:

35 prod                                                                        
&cntrl                                                                         
imin=0,ntb=0,cut=999,tempi=303.0, temp0=303.0,                                 
ntt=3,nstlim=1000000,ntpr=5000,ntwx=5000,                                      
gamma_ln=1.0,ntc=2,ntf=2,dt=0.002,                                             
&end                                                                           

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

| Flags:                                                                        
|    NONPERIODIC   ntb=0 and igb=0: Setting up nonperiodic simulation
|  *** cutoff > system size, list only builds once
|Largest sphere to fit in unit cell has radius =    32.590
| New format PARM file being parsed.
| Version =    1.000 Date = 09/22/20 Time = 03:26:18
 NATOM  =      37 NTYPES =      10 NBONH =      19 MBONA  =      17
 NTHETH =      41 MTHETA =      23 NPHIH =      78 MPHIA  =      60
 NHPARM =       0 NPARM  =       0 NNB   =     188 NRES   =       3
 NBONA  =      17 NTHETA =      23 NPHIA =      60 NUMBND =      17
 NUMANG =      34 NPTRA  =      45 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      15 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0


|     Memory Use     Allocated
|     Real              506124
|     Hollerith            116
|     Integer            27666
|     Max Pairs            666
|     nblistReal           444
|     nblist Int       1012852
|       Total             8025 kbytes

| Note: 1-4 EEL scale factors are being read from the topology file.

| Note: 1-4 VDW scale factors are being read from the topology file.
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

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

NALA                                                                            

General flags:
     imin    =       0, nmropt  =       0

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

Nature and format of output:
     ntxo    =       2, ntpr    =    5000, ntrx    =       1, ntwr    = 1000000
     iwrap   =       0, ntwx    =    5000, ntwv    =       0, ntwe    =       0
     ioutfm  =       1, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       2, ntb     =       0, igb     =       0, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000

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

Molecular dynamics:
     nstlim  =   1000000, nscm    =      1000, nrespa  =         1
     t       =   0.00000, dt      =   0.00200, vlimit  =  20.00000

Langevin dynamics temperature regulation:
     ig      =   71277
     temp0   = 303.00000, tempi   = 303.00000, gamma_ln=   1.00000

SHAKE:
     ntc     =       2, jfastw  =       0
     tol     =   0.00001
|  INFO: Old style inpcrd file read


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

NALA                                                                            
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0

     Sum of charges from parm topology file =  -0.00000000
     Forcing neutrality...

--------------------------------------------------------------------------------
   4.  RESULTS
--------------------------------------------------------------------------------

|  # of SOLUTE  degrees of freedom (RNDFP):      92.
|  # of SOLVENT degrees of freedom (RNDFS):       0.
|  NDFMIN =      92.     NUM_NOSHAKE =      0     CORRECTED RNDFP =      92.
|  TOTAL # of degrees of freedom (RNDF) =      92.
 ---------------------------------------------------

     eedmeth=4: Setting switch to one everywhere

 ---------------------------------------------------
| Local SIZE OF NONBOND LIST =        480
| TOTAL SIZE OF NONBOND LIST =        480

 NSTEP =        0   TIME(PS) =       0.000  TEMP(K) =   369.94  PRESS =     0.0
 Etot   =       -35.7943  EKtot   =        33.8162  EPtot      =       -69.6106
 BOND   =         0.5167  ANGLE   =         3.7024  DIHED      =        15.8751
 1-4 NB =         8.0927  1-4 EEL =       119.2625  VDWAALS    =        -2.8456
 EELEC  =      -214.2143  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.033905 -0.028309 -2.520591
| RE_POSITION Moving by   0.569436 -1.612684  0.762405
| RE_POSITION Moving by   2.120598  0.890736  0.055083
| RE_POSITION Moving by  -0.604314  2.045866 -0.061438
| RE_POSITION Moving by  -1.548657 -0.934536 -4.529103

 NSTEP =     5000   TIME(PS) =      10.000  TEMP(K) =   277.58  PRESS =     0.0
 Etot   =       -75.9691  EKtot   =        25.3737  EPtot      =      -101.3428
 BOND   =         4.8292  ANGLE   =        16.4825  DIHED      =        31.6031
 1-4 NB =         8.6014  1-4 EEL =       130.1270  VDWAALS    =        -0.1567
 EELEC  =      -292.8292  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.249417 -1.349360 -0.782076
| RE_POSITION Moving by   3.462742 -0.824315  0.327539
| RE_POSITION Moving by   1.289224  1.645531  2.070475
| RE_POSITION Moving by  -0.845395 -2.412809 -0.709018
| RE_POSITION Moving by  -1.146102 -1.841871 -3.160256

 NSTEP =    10000   TIME(PS) =      20.000  TEMP(K) =   345.70  PRESS =     0.0
 Etot   =       -67.2609  EKtot   =        31.6003  EPtot      =       -98.8612
 BOND   =         1.9537  ANGLE   =        26.0539  DIHED      =        31.4078
 1-4 NB =         6.6319  1-4 EEL =       121.5610  VDWAALS    =         5.9215
 EELEC  =      -292.3910  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -2.883210 -0.595310  0.887584
| RE_POSITION Moving by   1.729524  1.066645 -0.799536
| RE_POSITION Moving by   0.438992 -1.355161  0.088439
| RE_POSITION Moving by  -0.565064  2.437039  0.127161
| RE_POSITION Moving by   0.185640  2.743858  0.348694

 NSTEP =    15000   TIME(PS) =      30.000  TEMP(K) =   288.47  PRESS =     0.0
 Etot   =       -78.9232  EKtot   =        26.3696  EPtot      =      -105.2928
 BOND   =         4.0491  ANGLE   =        15.0114  DIHED      =        30.5710
 1-4 NB =         5.2987  1-4 EEL =       128.6753  VDWAALS    =        -0.0378
 EELEC  =      -288.8605  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.208192  2.190727 -0.852933
| RE_POSITION Moving by   0.169804  0.492280  0.121411
| RE_POSITION Moving by   0.281735  1.918116 -0.955178
| RE_POSITION Moving by  -0.724498  1.866227 -2.692611
| RE_POSITION Moving by  -0.393402 -0.716943 -2.674961

 NSTEP =    20000   TIME(PS) =      40.000  TEMP(K) =   270.59  PRESS =     0.0
 Etot   =       -76.8069  EKtot   =        24.7344  EPtot      =      -101.5413
 BOND   =         6.7445  ANGLE   =        17.6958  DIHED      =        31.9512
 1-4 NB =         5.0079  1-4 EEL =       123.9516  VDWAALS    =         0.5361
 EELEC  =      -287.4285  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.176893  0.481494  0.640721
| RE_POSITION Moving by  -1.577266 -0.110997 -1.306334
| RE_POSITION Moving by   0.305291 -0.116605 -0.102628
| RE_POSITION Moving by   0.685170  1.539949  3.094906
| RE_POSITION Moving by   0.000155  1.774232  0.839514

 NSTEP =    25000   TIME(PS) =      50.000  TEMP(K) =   281.20  PRESS =     0.0
 Etot   =       -70.4450  EKtot   =        25.7046  EPtot      =       -96.1496
 BOND   =         6.6425  ANGLE   =        19.8492  DIHED      =        30.8651
 1-4 NB =         6.0297  1-4 EEL =       124.5013  VDWAALS    =         1.2705
 EELEC  =      -285.3078  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.561735 -1.041944  0.830240
| RE_POSITION Moving by   1.475254  0.421210  0.539216
| RE_POSITION Moving by   0.391691 -1.111077 -0.100222
| RE_POSITION Moving by   0.680240  0.376492  1.155284
| RE_POSITION Moving by   0.952797  1.195127 -3.647938

 NSTEP =    30000   TIME(PS) =      60.000  TEMP(K) =   359.36  PRESS =     0.0
 Etot   =       -62.5549  EKtot   =        32.8497  EPtot      =       -95.4045
 BOND   =         3.8630  ANGLE   =        26.0209  DIHED      =        31.9423
 1-4 NB =         6.9237  1-4 EEL =       122.8759  VDWAALS    =        -2.9885
 EELEC  =      -284.0418  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   3.587283  2.254389 -1.331326
| RE_POSITION Moving by   0.598738  0.439420  3.641813
| RE_POSITION Moving by  -0.916692 -1.607649 -0.937753
| RE_POSITION Moving by   1.592528  2.553713  0.357484
| RE_POSITION Moving by   0.325758 -0.438578  2.406530

 NSTEP =    35000   TIME(PS) =      70.000  TEMP(K) =   257.10  PRESS =     0.0
 Etot   =       -72.1247  EKtot   =        23.5020  EPtot      =       -95.6267
 BOND   =         7.6845  ANGLE   =        27.7687  DIHED      =        33.3655
 1-4 NB =         6.8770  1-4 EEL =       120.7998  VDWAALS    =         4.7027
 EELEC  =      -296.8249  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -2.012084  0.332314  0.809193
| RE_POSITION Moving by   0.637882 -1.661745 -1.727233
| RE_POSITION Moving by  -0.471221 -2.262904  0.916726
| RE_POSITION Moving by  -0.088523  0.067434  1.033069
| RE_POSITION Moving by   1.510076  0.522274  0.159659

 NSTEP =    40000   TIME(PS) =      80.000  TEMP(K) =   234.40  PRESS =     0.0
 Etot   =       -75.6482  EKtot   =        21.4269  EPtot      =       -97.0751
 BOND   =         4.7322  ANGLE   =        22.9192  DIHED      =        32.8530
 1-4 NB =         5.8126  1-4 EEL =       113.8215  VDWAALS    =        10.3199
 EELEC  =      -287.5336  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.170808  1.664073 -1.293276
| RE_POSITION Moving by   2.542854 -1.059779  2.145517
| RE_POSITION Moving by   3.220898 -1.815377 -0.620144
| RE_POSITION Moving by  -1.594002  1.020447  0.616004
| RE_POSITION Moving by  -1.987505 -1.304696  2.099536

 NSTEP =    45000   TIME(PS) =      90.000  TEMP(K) =   252.41  PRESS =     0.0
 Etot   =       -77.7381  EKtot   =        23.0732  EPtot      =      -100.8113
 BOND   =         4.9734  ANGLE   =        16.4080  DIHED      =        31.8003
 1-4 NB =         6.9880  1-4 EEL =       120.3093  VDWAALS    =         1.8145
 EELEC  =      -283.1047  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.353303  0.658148  0.843978
| RE_POSITION Moving by   1.302143  0.701704 -0.385103
| RE_POSITION Moving by  -1.087472 -0.435021 -1.272293
| RE_POSITION Moving by   0.592741 -0.260767  2.355575
| RE_POSITION Moving by   2.749854 -0.051186  1.597273

 NSTEP =    50000   TIME(PS) =     100.000  TEMP(K) =   289.59  PRESS =     0.0
 Etot   =       -74.5231  EKtot   =        26.4714  EPtot      =      -100.9945
 BOND   =         4.3508  ANGLE   =        15.5345  DIHED      =        33.2416
 1-4 NB =         6.3993  1-4 EEL =       129.4807  VDWAALS    =         7.0687
 EELEC  =      -297.0701  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   2.731713  2.796954 -0.138656
| RE_POSITION Moving by   0.628490 -1.562034  0.924880
| RE_POSITION Moving by  -0.675794 -0.257646  0.671410
| RE_POSITION Moving by  -1.276118  1.033270  3.807965
| RE_POSITION Moving by   0.063580  1.429615  3.246475

 NSTEP =    55000   TIME(PS) =     110.000  TEMP(K) =   231.63  PRESS =     0.0
 Etot   =       -80.3890  EKtot   =        21.1739  EPtot      =      -101.5629
 BOND   =         4.2329  ANGLE   =        19.3094  DIHED      =        31.3916
 1-4 NB =         8.1325  1-4 EEL =       123.7460  VDWAALS    =         0.1833
 EELEC  =      -288.5587  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   2.170122 -1.056699 -1.306481
| RE_POSITION Moving by   0.666620 -1.964075 -0.430843
| RE_POSITION Moving by  -0.358151 -0.279228 -0.223546
| RE_POSITION Moving by   0.100097  0.065810 -0.569216
| RE_POSITION Moving by   0.870472  0.842332  1.036724

 NSTEP =    60000   TIME(PS) =     120.000  TEMP(K) =   313.15  PRESS =     0.0
 Etot   =       -66.7309  EKtot   =        28.6256  EPtot      =       -95.3565
 BOND   =        10.4050  ANGLE   =        15.2568  DIHED      =        35.1993
 1-4 NB =         5.8960  1-4 EEL =       123.5497  VDWAALS    =        -0.2891
 EELEC  =      -285.3742  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   2.398314  1.121878  3.874775
| RE_POSITION Moving by   1.760981  0.321147  0.665946
| RE_POSITION Moving by   1.163835 -1.917619 -0.933937
| RE_POSITION Moving by   1.742527 -4.370079 -2.702110
| RE_POSITION Moving by   1.564271  1.435773 -1.752635

 NSTEP =    65000   TIME(PS) =     130.000  TEMP(K) =   279.34  PRESS =     0.0
 Etot   =       -79.3296  EKtot   =        25.5343  EPtot      =      -104.8639
 BOND   =         4.3649  ANGLE   =        18.6428  DIHED      =        30.0987
 1-4 NB =         7.1497  1-4 EEL =       124.2175  VDWAALS    =        -0.2913
 EELEC  =      -289.0462  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.664734  0.884273 -1.030898
| RE_POSITION Moving by  -2.164200  0.602332 -0.701684
| RE_POSITION Moving by  -3.523634 -1.420542 -2.748000
| RE_POSITION Moving by  -2.230165  0.258668  0.561227
| RE_POSITION Moving by  -0.413756  0.206547  0.534161

 NSTEP =    70000   TIME(PS) =     140.000  TEMP(K) =   307.67  PRESS =     0.0
 Etot   =       -73.6928  EKtot   =        28.1247  EPtot      =      -101.8175
 BOND   =         7.2645  ANGLE   =        13.5931  DIHED      =        33.3126
 1-4 NB =         5.6570  1-4 EEL =       119.7927  VDWAALS    =         2.5132
 EELEC  =      -283.9505  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.544181 -0.823204  0.773897
| RE_POSITION Moving by  -1.876605 -0.756606 -1.700205
| RE_POSITION Moving by  -0.987137 -4.511768 -0.578717
| RE_POSITION Moving by   0.939151 -1.589261 -3.812294
| RE_POSITION Moving by   0.925011  0.331709 -0.712156

 NSTEP =    75000   TIME(PS) =     150.000  TEMP(K) =   307.73  PRESS =     0.0
 Etot   =       -73.8064  EKtot   =        28.1297  EPtot      =      -101.9361
 BOND   =         4.8998  ANGLE   =        18.0087  DIHED      =        34.1122
 1-4 NB =         6.8294  1-4 EEL =       118.0134  VDWAALS    =         0.0251
 EELEC  =      -283.8247  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.572025  1.592308 -0.901088
| RE_POSITION Moving by   1.370106 -3.285190  1.154607
| RE_POSITION Moving by  -0.633299  0.275644  2.429889
| RE_POSITION Moving by  -0.884229  0.874374 -0.677194
| RE_POSITION Moving by  -0.646673  2.770834  0.857875

 NSTEP =    80000   TIME(PS) =     160.000  TEMP(K) =   270.15  PRESS =     0.0
 Etot   =       -78.5222  EKtot   =        24.6943  EPtot      =      -103.2165
 BOND   =         5.3029  ANGLE   =        17.3961  DIHED      =        32.3316
 1-4 NB =         7.2713  1-4 EEL =       125.4160  VDWAALS    =         3.3315
 EELEC  =      -294.2659  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.373176  2.241895 -0.346745
| RE_POSITION Moving by  -1.135751  0.793048 -0.474096
| RE_POSITION Moving by   1.123328 -0.656486 -0.735427
| RE_POSITION Moving by   1.728750  2.841358  0.491506
| RE_POSITION Moving by   0.395519  0.450985 -0.747745

 NSTEP =    85000   TIME(PS) =     170.000  TEMP(K) =   228.96  PRESS =     0.0
 Etot   =       -74.4382  EKtot   =        20.9296  EPtot      =       -95.3678
 BOND   =         9.9070  ANGLE   =        19.0551  DIHED      =        34.8666
 1-4 NB =         6.9464  1-4 EEL =       116.3786  VDWAALS    =         1.0761
 EELEC  =      -283.5975  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.350698  0.302187 -1.146514
| RE_POSITION Moving by  -0.137720  0.497519 -1.755540
| RE_POSITION Moving by   2.290855 -0.117565  1.095327
| RE_POSITION Moving by  -1.119046 -0.409180 -0.516432
| RE_POSITION Moving by   3.474912 -1.776950  0.425081

 NSTEP =    90000   TIME(PS) =     180.000  TEMP(K) =   307.33  PRESS =     0.0
 Etot   =       -72.3732  EKtot   =        28.0934  EPtot      =      -100.4667
 BOND   =         9.3639  ANGLE   =        15.9453  DIHED      =        33.6121
 1-4 NB =         6.9137  1-4 EEL =       129.1971  VDWAALS    =         4.2655
 EELEC  =      -299.7642  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.777273 -0.325783 -1.895027
| RE_POSITION Moving by  -1.191395  0.635115 -1.028082
| RE_POSITION Moving by  -0.369269  1.382183  1.190260
| RE_POSITION Moving by   0.380430 -0.974442 -0.034374
| RE_POSITION Moving by   0.482444  1.858765 -0.854897

 NSTEP =    95000   TIME(PS) =     190.000  TEMP(K) =   216.18  PRESS =     0.0
 Etot   =       -81.8425  EKtot   =        19.7615  EPtot      =      -101.6040
 BOND   =         5.2936  ANGLE   =        19.5465  DIHED      =        30.9303
 1-4 NB =         6.8495  1-4 EEL =       120.9256  VDWAALS    =         4.7862
 EELEC  =      -289.9357  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.978479  1.265934  0.174056
| RE_POSITION Moving by   2.358595  3.757552 -0.059377
| RE_POSITION Moving by  -1.231201 -0.859571  0.063557
| RE_POSITION Moving by  -0.847446  1.434618 -0.470880
| RE_POSITION Moving by  -0.998143 -2.834544 -1.285385

 NSTEP =   100000   TIME(PS) =     200.000  TEMP(K) =   302.10  PRESS =     0.0
 Etot   =       -67.4421  EKtot   =        27.6150  EPtot      =       -95.0571
 BOND   =         6.8738  ANGLE   =        21.3328  DIHED      =        36.0493
 1-4 NB =         6.0846  1-4 EEL =       117.3520  VDWAALS    =        -1.7811
 EELEC  =      -280.9684  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.466462 -0.219202  4.006178
| RE_POSITION Moving by  -1.447081 -0.098875 -0.766951
| RE_POSITION Moving by  -2.821450 -0.088079  0.918128
| RE_POSITION Moving by  -3.898232 -1.249951 -0.767190
| RE_POSITION Moving by  -1.001138 -1.287341 -0.929102

 NSTEP =   105000   TIME(PS) =     210.000  TEMP(K) =   389.53  PRESS =     0.0
 Etot   =       -65.0370  EKtot   =        35.6073  EPtot      =      -100.6443
 BOND   =         3.5624  ANGLE   =        21.3652  DIHED      =        31.1652
 1-4 NB =         5.3530  1-4 EEL =       126.4253  VDWAALS    =         4.8722
 EELEC  =      -293.3874  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.991683 -1.665072 -4.132070
| RE_POSITION Moving by   0.674596  0.429276 -1.261652
| RE_POSITION Moving by  -1.058587 -0.473483 -1.294704
| RE_POSITION Moving by   0.883674  0.837920  1.039336
| RE_POSITION Moving by   2.403619  0.106111  1.410898

 NSTEP =   110000   TIME(PS) =     220.000  TEMP(K) =   261.25  PRESS =     0.0
 Etot   =       -71.2315  EKtot   =        23.8814  EPtot      =       -95.1129
 BOND   =         6.9938  ANGLE   =        22.6493  DIHED      =        32.7096
 1-4 NB =         8.0201  1-4 EEL =       124.4790  VDWAALS    =         4.7169
 EELEC  =      -294.6815  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.765734 -0.975643 -1.487579
| RE_POSITION Moving by  -0.828594  2.008657 -2.306073
| RE_POSITION Moving by  -1.523496  0.298845  1.018979
| RE_POSITION Moving by   0.169686  0.877059 -0.530244
| RE_POSITION Moving by  -0.537781  0.734420 -1.171323

 NSTEP =   115000   TIME(PS) =     230.000  TEMP(K) =   251.36  PRESS =     0.0
 Etot   =       -75.4389  EKtot   =        22.9771  EPtot      =       -98.4160
 BOND   =         8.8317  ANGLE   =        19.4041  DIHED      =        32.9654
 1-4 NB =         5.6702  1-4 EEL =       124.3267  VDWAALS    =         2.0907
 EELEC  =      -291.7047  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.972729 -3.097820 -1.451640
| RE_POSITION Moving by  -1.442452  1.209170  1.597874
| RE_POSITION Moving by  -0.587331 -1.423008 -0.723758
| RE_POSITION Moving by   0.732543  0.167474  0.208323
| RE_POSITION Moving by  -1.001288  0.284968  0.986077

 NSTEP =   120000   TIME(PS) =     240.000  TEMP(K) =   319.76  PRESS =     0.0
 Etot   =       -72.0751  EKtot   =        29.2294  EPtot      =      -101.3045
 BOND   =         5.9044  ANGLE   =        19.2435  DIHED      =        28.9456
 1-4 NB =         6.7255  1-4 EEL =       125.2405  VDWAALS    =         3.5084
 EELEC  =      -290.8724  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   2.520758  0.068167  0.696569
| RE_POSITION Moving by   4.480796 -1.138517 -1.513732
| RE_POSITION Moving by   0.195525  0.118081 -1.233949
| RE_POSITION Moving by  -1.761014  0.988682 -0.676233
| RE_POSITION Moving by  -0.497520  1.707441 -0.697888

 NSTEP =   125000   TIME(PS) =     250.000  TEMP(K) =   335.84  PRESS =     0.0
 Etot   =       -66.7268  EKtot   =        30.6996  EPtot      =       -97.4264
 BOND   =         9.1329  ANGLE   =        17.6375  DIHED      =        37.5612
 1-4 NB =         7.6180  1-4 EEL =       119.2331  VDWAALS    =         4.3821
 EELEC  =      -292.9912  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.010102  1.941113 -1.829397
| RE_POSITION Moving by   1.701787 -1.976969 -1.799356
| RE_POSITION Moving by  -1.242083 -0.884125  0.722658
| RE_POSITION Moving by  -0.063647 -0.636107 -0.085800
| RE_POSITION Moving by   1.366532 -1.384079 -0.184602

 NSTEP =   130000   TIME(PS) =     260.000  TEMP(K) =   312.63  PRESS =     0.0
 Etot   =       -79.0782  EKtot   =        28.5774  EPtot      =      -107.6557
 BOND   =         3.8466  ANGLE   =        16.5418  DIHED      =        30.9387
 1-4 NB =         5.3539  1-4 EEL =       117.9093  VDWAALS    =        -1.1683
 EELEC  =      -281.0778  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.590378  2.491469  0.670019
| RE_POSITION Moving by  -2.141435 -0.257948  2.429651
| RE_POSITION Moving by  -0.355622  0.345044  0.642179
| RE_POSITION Moving by   2.974387  1.124329  1.590395
| RE_POSITION Moving by   0.342675  0.541649 -0.245960

 NSTEP =   135000   TIME(PS) =     270.000  TEMP(K) =   366.79  PRESS =     0.0
 Etot   =       -70.8238  EKtot   =        33.5288  EPtot      =      -104.3526
 BOND   =         3.0773  ANGLE   =        16.9290  DIHED      =        31.8304
 1-4 NB =         5.9319  1-4 EEL =       127.3761  VDWAALS    =         2.6173
 EELEC  =      -292.1145  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -3.039176  2.531107  1.616672
| RE_POSITION Moving by   0.547377 -0.145251 -1.003190
| RE_POSITION Moving by  -0.634246  0.294351 -0.238345
| RE_POSITION Moving by  -1.740112 -1.120123 -0.950645
| RE_POSITION Moving by  -0.835431  0.168455 -0.341192

 NSTEP =   140000   TIME(PS) =     280.000  TEMP(K) =   384.07  PRESS =     0.0
 Etot   =       -59.7984  EKtot   =        35.1078  EPtot      =       -94.9062
 BOND   =         5.7560  ANGLE   =        22.0451  DIHED      =        33.7668
 1-4 NB =         5.0430  1-4 EEL =       124.5960  VDWAALS    =         1.0525
 EELEC  =      -287.1657  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.181677  0.590797  0.258601
| RE_POSITION Moving by  -0.573970  0.483042  1.242025
| RE_POSITION Moving by  -0.748599  0.201570  0.906977
| RE_POSITION Moving by  -0.982972  0.388507 -0.519207
| RE_POSITION Moving by  -1.814314  0.181781 -1.762826

 NSTEP =   145000   TIME(PS) =     290.000  TEMP(K) =   293.61  PRESS =     0.0
 Etot   =       -73.7761  EKtot   =        26.8392  EPtot      =      -100.6153
 BOND   =         4.3773  ANGLE   =        18.3437  DIHED      =        29.7916
 1-4 NB =         8.9763  1-4 EEL =       121.1125  VDWAALS    =         1.1820
 EELEC  =      -284.3985  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.187591 -1.665304  0.094419
| RE_POSITION Moving by   2.285184 -0.197082 -1.310398
| RE_POSITION Moving by   0.155880 -2.018177  0.274126
| RE_POSITION Moving by   1.231811  0.331971 -2.625626
| RE_POSITION Moving by  -1.196687  0.100144  0.130747

 NSTEP =   150000   TIME(PS) =     300.000  TEMP(K) =   400.11  PRESS =     0.0
 Etot   =       -63.6423  EKtot   =        36.5740  EPtot      =      -100.2163
 BOND   =        10.8130  ANGLE   =        14.1099  DIHED      =        33.4106
 1-4 NB =         4.6458  1-4 EEL =       117.2808  VDWAALS    =         3.3726
 EELEC  =      -283.8490  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -2.862852  1.755393 -0.112944
| RE_POSITION Moving by  -0.638421 -0.582199  1.370064
| RE_POSITION Moving by  -2.173302  0.443114  0.826279
| RE_POSITION Moving by   0.412308  0.686359  0.108796
| RE_POSITION Moving by   0.427893  2.919935 -2.120912

 NSTEP =   155000   TIME(PS) =     310.000  TEMP(K) =   346.32  PRESS =     0.0
 Etot   =       -61.9487  EKtot   =        31.6574  EPtot      =       -93.6061
 BOND   =         6.1658  ANGLE   =        24.4757  DIHED      =        34.8867
 1-4 NB =         7.5444  1-4 EEL =       125.0429  VDWAALS    =         4.5556
 EELEC  =      -296.2772  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.870383  0.899796 -4.694844
| RE_POSITION Moving by   1.697036 -1.912844  0.146326
| RE_POSITION Moving by  -0.369507 -1.157055 -0.644191
| RE_POSITION Moving by   0.821101 -0.983450  0.429365
| RE_POSITION Moving by   1.020738 -3.773193 -0.323106

 NSTEP =   160000   TIME(PS) =     320.000  TEMP(K) =   374.18  PRESS =     0.0
 Etot   =       -55.7818  EKtot   =        34.2045  EPtot      =       -89.9862
 BOND   =         5.7650  ANGLE   =        24.3078  DIHED      =        32.9206
 1-4 NB =         7.6890  1-4 EEL =       119.2554  VDWAALS    =        -4.0308
 EELEC  =      -275.8932  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.304265  0.059117  0.418055
| RE_POSITION Moving by  -1.266386 -0.147064  1.981618
| RE_POSITION Moving by  -3.098393 -2.321006  3.025140
| RE_POSITION Moving by  -2.740121  0.408617  0.834642
| RE_POSITION Moving by  -1.952576 -0.540334 -0.356907

 NSTEP =   165000   TIME(PS) =     330.000  TEMP(K) =   310.90  PRESS =     0.0
 Etot   =       -76.0333  EKtot   =        28.4198  EPtot      =      -104.4531
 BOND   =         6.3355  ANGLE   =        17.5948  DIHED      =        31.4786
 1-4 NB =         5.8539  1-4 EEL =       125.3182  VDWAALS    =         2.9430
 EELEC  =      -293.9771  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.255889 -2.602961  1.306828
| RE_POSITION Moving by   2.236732  1.287037 -1.834780
| RE_POSITION Moving by   1.384365 -2.524841  0.116602
| RE_POSITION Moving by   1.687030 -0.078186 -1.002959
| RE_POSITION Moving by  -1.750404 -0.296697  0.576722

 NSTEP =   170000   TIME(PS) =     340.000  TEMP(K) =   299.38  PRESS =     0.0
 Etot   =       -75.3390  EKtot   =        27.3664  EPtot      =      -102.7054
 BOND   =         2.7209  ANGLE   =        21.4078  DIHED      =        37.0076
 1-4 NB =         7.3231  1-4 EEL =       128.5483  VDWAALS    =         0.5617
 EELEC  =      -300.2748  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.513503 -3.348076 -0.844635
| RE_POSITION Moving by   0.892182 -0.250280  1.798123
| RE_POSITION Moving by   0.851191 -0.175369  0.154077
| RE_POSITION Moving by   1.497086  2.215045  0.354895
| RE_POSITION Moving by   0.927476  0.825804  0.340008

 NSTEP =   175000   TIME(PS) =     350.000  TEMP(K) =   235.22  PRESS =     0.0
 Etot   =       -81.6724  EKtot   =        21.5018  EPtot      =      -103.1742
 BOND   =         6.1647  ANGLE   =        14.4860  DIHED      =        35.6184
 1-4 NB =         7.9648  1-4 EEL =       121.2226  VDWAALS    =        -1.0966
 EELEC  =      -287.5340  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.261002 -0.338494 -1.263218
| RE_POSITION Moving by   2.627784 -2.411499 -1.134947
| RE_POSITION Moving by   1.881911 -0.838725  1.002786
| RE_POSITION Moving by   1.450587 -0.093149  0.533429
| RE_POSITION Moving by   1.058719  0.610430  1.283331

 NSTEP =   180000   TIME(PS) =     360.000  TEMP(K) =   250.70  PRESS =     0.0
 Etot   =       -76.3617  EKtot   =        22.9167  EPtot      =       -99.2784
 BOND   =         6.5754  ANGLE   =        19.4465  DIHED      =        31.4752
 1-4 NB =         7.1970  1-4 EEL =       125.0921  VDWAALS    =         3.5554
 EELEC  =      -292.6199  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -3.425954  0.845197  0.480358
| RE_POSITION Moving by  -1.674697  2.820852  1.030473
| RE_POSITION Moving by  -2.102083  2.487406  0.553735
| RE_POSITION Moving by  -1.415467  0.605958 -1.159621
| RE_POSITION Moving by   0.777644 -1.519581 -3.126414

 NSTEP =   185000   TIME(PS) =     370.000  TEMP(K) =   291.69  PRESS =     0.0
 Etot   =       -77.4925  EKtot   =        26.6637  EPtot      =      -104.1561
 BOND   =         4.9896  ANGLE   =        18.3741  DIHED      =        37.3214
 1-4 NB =         6.5438  1-4 EEL =       127.0996  VDWAALS    =        -1.5141
 EELEC  =      -296.9706  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   2.082052  0.570857  0.914895
| RE_POSITION Moving by   1.132609 -1.149262  1.114552
| RE_POSITION Moving by   1.179509 -2.552352  2.405638
| RE_POSITION Moving by  -0.573790 -0.053029 -1.610043
| RE_POSITION Moving by  -0.089131 -0.572737  1.915503

 NSTEP =   190000   TIME(PS) =     380.000  TEMP(K) =   346.64  PRESS =     0.0
 Etot   =       -64.8146  EKtot   =        31.6865  EPtot      =       -96.5011
 BOND   =        10.7749  ANGLE   =        16.5336  DIHED      =        31.9824
 1-4 NB =         5.8284  1-4 EEL =       123.7971  VDWAALS    =        -0.5100
 EELEC  =      -284.9074  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.654375 -1.068522  0.403124
| RE_POSITION Moving by   0.628572  0.433338 -1.734809
| RE_POSITION Moving by   0.114896 -0.198809  0.650830
| RE_POSITION Moving by  -0.509407 -1.513324  1.465995
| RE_POSITION Moving by  -3.077992 -0.749417  0.366683

 NSTEP =   195000   TIME(PS) =     390.000  TEMP(K) =   289.40  PRESS =     0.0
 Etot   =       -73.4425  EKtot   =        26.4544  EPtot      =       -99.8969
 BOND   =         8.5642  ANGLE   =        20.9844  DIHED      =        30.0808
 1-4 NB =         6.0158  1-4 EEL =       115.3436  VDWAALS    =         2.8691
 EELEC  =      -283.7549  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.937846 -1.686656  0.006384
| RE_POSITION Moving by  -1.168965  0.895364  0.128391
| RE_POSITION Moving by  -2.704349  1.034421  0.584415
| RE_POSITION Moving by  -1.411978  1.392277  0.654285
| RE_POSITION Moving by  -1.279671  0.607654 -2.370044

 NSTEP =   200000   TIME(PS) =     400.000  TEMP(K) =   245.78  PRESS =     0.0
 Etot   =       -80.9891  EKtot   =        22.4673  EPtot      =      -103.4564
 BOND   =         5.0127  ANGLE   =        21.6958  DIHED      =        35.4091
 1-4 NB =         8.2328  1-4 EEL =       129.7346  VDWAALS    =        -0.6957
 EELEC  =      -302.8458  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -3.198912 -1.729859  1.284078
| RE_POSITION Moving by   0.849045 -1.704706  2.037725
| RE_POSITION Moving by  -0.344091 -0.560315  3.334925
| RE_POSITION Moving by   1.271995 -1.540244  1.745602
| RE_POSITION Moving by   0.262188 -0.654254 -0.003188

 NSTEP =   205000   TIME(PS) =     410.000  TEMP(K) =   357.98  PRESS =     0.0
 Etot   =       -70.4310  EKtot   =        32.7228  EPtot      =      -103.1538
 BOND   =         7.3490  ANGLE   =        15.7971  DIHED      =        29.2626
 1-4 NB =         7.0120  1-4 EEL =       127.3414  VDWAALS    =         0.8474
 EELEC  =      -290.7634  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.583888 -4.610512  0.671863
| RE_POSITION Moving by   0.338277 -2.791199  1.754686
| RE_POSITION Moving by   0.668288  2.339325 -0.661050
| RE_POSITION Moving by  -0.963929  0.251090 -0.326360
| RE_POSITION Moving by   0.582706  0.603137 -0.011788

 NSTEP =   210000   TIME(PS) =     420.000  TEMP(K) =   303.18  PRESS =     0.0
 Etot   =       -80.1282  EKtot   =        27.7138  EPtot      =      -107.8419
 BOND   =         5.6469  ANGLE   =        18.2699  DIHED      =        30.6184
 1-4 NB =         5.5149  1-4 EEL =       121.8401  VDWAALS    =        -0.1922
 EELEC  =      -289.5398  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.854724  0.948113  0.239430
| RE_POSITION Moving by  -0.994612 -1.633379  1.126781
| RE_POSITION Moving by   0.452642 -1.086864  1.352231
| RE_POSITION Moving by   0.574723  0.012157 -0.289163
| RE_POSITION Moving by   3.323047  0.874009 -1.803691

 NSTEP =   215000   TIME(PS) =     430.000  TEMP(K) =   289.90  PRESS =     0.0
 Etot   =       -68.4551  EKtot   =        26.4996  EPtot      =       -94.9547
 BOND   =         4.4290  ANGLE   =        24.1973  DIHED      =        29.8122
 1-4 NB =         9.3127  1-4 EEL =       125.9658  VDWAALS    =         3.4457
 EELEC  =      -292.1175  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.498275 -2.254997 -0.738049
| RE_POSITION Moving by  -3.910675 -0.090743 -0.731892
| RE_POSITION Moving by  -3.056615  0.672298  1.175012
| RE_POSITION Moving by   0.497697  1.593618 -1.502722
| RE_POSITION Moving by   2.344290  1.011248 -1.811217

 NSTEP =   220000   TIME(PS) =     440.000  TEMP(K) =   315.67  PRESS =     0.0
 Etot   =       -71.0640  EKtot   =        28.8553  EPtot      =       -99.9192
 BOND   =         8.3513  ANGLE   =        17.0621  DIHED      =        35.0360
 1-4 NB =         7.5681  1-4 EEL =       128.1887  VDWAALS    =         0.6457
 EELEC  =      -296.7713  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.670664 -0.549599  1.784736
| RE_POSITION Moving by  -0.317285 -1.305140  1.136521
| RE_POSITION Moving by   3.146426 -0.357871 -0.168228
| RE_POSITION Moving by   1.691445  0.808171  2.092595
| RE_POSITION Moving by  -1.524811  0.113252  1.390611

 NSTEP =   225000   TIME(PS) =     450.000  TEMP(K) =   286.71  PRESS =     0.0
 Etot   =       -67.6158  EKtot   =        26.2085  EPtot      =       -93.8242
 BOND   =         7.9429  ANGLE   =        22.5264  DIHED      =        32.4995
 1-4 NB =         4.6668  1-4 EEL =       117.4843  VDWAALS    =         0.0911
 EELEC  =      -279.0353  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.149058  2.090023  1.227552
| RE_POSITION Moving by   1.516321  0.209333  0.374478
| RE_POSITION Moving by   1.085054 -1.481924 -1.245624
| RE_POSITION Moving by  -0.027545 -0.093611 -1.232691
| RE_POSITION Moving by   2.096609  0.293943  1.320275

 NSTEP =   230000   TIME(PS) =     460.000  TEMP(K) =   290.39  PRESS =     0.0
 Etot   =       -72.2867  EKtot   =        26.5445  EPtot      =       -98.8312
 BOND   =         5.5715  ANGLE   =        18.4966  DIHED      =        29.3035
 1-4 NB =         6.6867  1-4 EEL =       123.2585  VDWAALS    =         1.9892
 EELEC  =      -284.1372  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.883852  3.020638 -1.884200
| RE_POSITION Moving by  -0.184290 -0.783512 -3.236340
| RE_POSITION Moving by   1.962008  0.063737 -0.169849
| RE_POSITION Moving by  -0.877136  2.128779  0.295703
| RE_POSITION Moving by  -1.289473  0.965680 -0.611740

 NSTEP =   235000   TIME(PS) =     470.000  TEMP(K) =   272.10  PRESS =     0.0
 Etot   =       -77.9102  EKtot   =        24.8727  EPtot      =      -102.7830
 BOND   =         4.0391  ANGLE   =        18.3296  DIHED      =        27.7460
 1-4 NB =         4.2762  1-4 EEL =       127.3979  VDWAALS    =        -2.8169
 EELEC  =      -281.7548  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.297074  0.834967 -1.658496
| RE_POSITION Moving by   2.006139  0.588703 -1.206945
| RE_POSITION Moving by  -0.663242 -0.211179  0.944029
| RE_POSITION Moving by   0.978376 -0.508439 -0.598916
| RE_POSITION Moving by   0.701455  0.378949  2.273911

 NSTEP =   240000   TIME(PS) =     480.000  TEMP(K) =   355.41  PRESS =     0.0
 Etot   =       -65.0898  EKtot   =        32.4881  EPtot      =       -97.5779
 BOND   =         3.4821  ANGLE   =        21.1265  DIHED      =        31.3467
 1-4 NB =         7.9436  1-4 EEL =       127.5417  VDWAALS    =        -1.4983
 EELEC  =      -287.5202  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   3.388261  0.510264 -0.768109
| RE_POSITION Moving by   3.838845 -1.439233 -0.439071
| RE_POSITION Moving by   1.085143 -0.801976  0.569622
| RE_POSITION Moving by  -2.762875 -1.048649  1.886210
| RE_POSITION Moving by   1.813378 -0.198874  0.891639

 NSTEP =   245000   TIME(PS) =     490.000  TEMP(K) =   281.94  PRESS =     0.0
 Etot   =       -60.3493  EKtot   =        25.7720  EPtot      =       -86.1213
 BOND   =        10.9398  ANGLE   =        25.7875  DIHED      =        30.9196
 1-4 NB =         5.7290  1-4 EEL =       126.0581  VDWAALS    =         5.8680
 EELEC  =      -291.4233  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.584005 -1.548000 -3.043095
| RE_POSITION Moving by   0.194921  0.214828 -2.020681
| RE_POSITION Moving by  -0.125011  0.448308  0.478457
| RE_POSITION Moving by   2.500671 -0.204928 -1.215320
| RE_POSITION Moving by  -0.806522 -2.219876  1.798838

 NSTEP =   250000   TIME(PS) =     500.000  TEMP(K) =   299.93  PRESS =     0.0
 Etot   =       -77.2698  EKtot   =        27.4168  EPtot      =      -104.6866
 BOND   =         5.9232  ANGLE   =        15.7294  DIHED      =        32.4017
 1-4 NB =         5.4334  1-4 EEL =       126.2316  VDWAALS    =         1.1637
 EELEC  =      -291.5696  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.736071 -0.584175  0.533097
| RE_POSITION Moving by  -0.924268  0.583014 -0.135536
| RE_POSITION Moving by  -0.497261  0.580079  0.005527
| RE_POSITION Moving by   0.691339  0.576159  0.141076
| RE_POSITION Moving by   1.165770  0.372295  0.719028

 NSTEP =   255000   TIME(PS) =     510.000  TEMP(K) =   283.87  PRESS =     0.0
 Etot   =       -71.7534  EKtot   =        25.9488  EPtot      =       -97.7022
 BOND   =         8.2409  ANGLE   =        22.1475  DIHED      =        33.4885
 1-4 NB =         4.0010  1-4 EEL =       115.3214  VDWAALS    =        -1.0781
 EELEC  =      -279.8233  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.947550 -1.730588 -1.374392
| RE_POSITION Moving by   2.366320 -2.073065 -0.129762
| RE_POSITION Moving by  -0.568694  1.284728 -2.505832
| RE_POSITION Moving by   2.056742  2.569884  1.341420
| RE_POSITION Moving by   0.994494  1.604203  3.333823

 NSTEP =   260000   TIME(PS) =     520.000  TEMP(K) =   341.13  PRESS =     0.0
 Etot   =       -74.0759  EKtot   =        31.1831  EPtot      =      -105.2590
 BOND   =         4.7393  ANGLE   =        18.3188  DIHED      =        31.9940
 1-4 NB =         5.9045  1-4 EEL =       121.7093  VDWAALS    =         3.8937
 EELEC  =      -291.8187  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.195734 -4.543846  0.132577
| RE_POSITION Moving by  -0.371298 -3.835177 -0.224976
| RE_POSITION Moving by  -3.754586 -3.484964 -0.069121
| RE_POSITION Moving by  -0.210338 -1.211180 -0.621018
| RE_POSITION Moving by  -1.337430 -0.802549  0.601059

 NSTEP =   265000   TIME(PS) =     530.000  TEMP(K) =   304.06  PRESS =     0.0
 Etot   =       -72.7339  EKtot   =        27.7941  EPtot      =      -100.5279
 BOND   =         3.3133  ANGLE   =        17.0598  DIHED      =        29.4078
 1-4 NB =         8.0196  1-4 EEL =       128.7386  VDWAALS    =        -0.5174
 EELEC  =      -286.5496  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.540621 -0.986652 -1.561173
| RE_POSITION Moving by   0.941750  0.117529 -2.233426
| RE_POSITION Moving by   2.305047 -1.508383 -1.386069
| RE_POSITION Moving by   2.098586  0.186706 -1.648251
| RE_POSITION Moving by  -0.937344 -2.108953 -0.756541

 NSTEP =   270000   TIME(PS) =     540.000  TEMP(K) =   309.68  PRESS =     0.0
 Etot   =       -64.9994  EKtot   =        28.3081  EPtot      =       -93.3075
 BOND   =         4.8158  ANGLE   =        22.1708  DIHED      =        35.6151
 1-4 NB =         7.8730  1-4 EEL =       125.3018  VDWAALS    =         2.4278
 EELEC  =      -291.5118  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.566681 -1.658078  2.007342
| RE_POSITION Moving by  -0.121952 -2.324174  1.215444
| RE_POSITION Moving by   1.875141 -1.749437  1.269676
| RE_POSITION Moving by   2.272744 -0.930188  1.645629
| RE_POSITION Moving by  -0.546177 -0.371369  2.007659

 NSTEP =   275000   TIME(PS) =     550.000  TEMP(K) =   312.40  PRESS =     0.0
 Etot   =       -65.6716  EKtot   =        28.5563  EPtot      =       -94.2280
 BOND   =         5.5808  ANGLE   =        22.2639  DIHED      =        32.0838
 1-4 NB =         6.5841  1-4 EEL =       123.5438  VDWAALS    =         5.1763
 EELEC  =      -289.4605  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.315980  1.546167  2.455554
| RE_POSITION Moving by  -1.545018 -1.235655 -0.063238
| RE_POSITION Moving by  -0.510445  0.328836  0.330155
| RE_POSITION Moving by   2.611316 -0.080622  1.768188
| RE_POSITION Moving by   1.520768 -2.550481  0.535584

 NSTEP =   280000   TIME(PS) =     560.000  TEMP(K) =   264.02  PRESS =     0.0
 Etot   =       -73.5581  EKtot   =        24.1345  EPtot      =       -97.6926
 BOND   =         7.3117  ANGLE   =        20.6763  DIHED      =        33.5308
 1-4 NB =         7.0283  1-4 EEL =       126.8009  VDWAALS    =         3.6524
 EELEC  =      -296.6931  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.706269 -3.855742 -0.640279
| RE_POSITION Moving by  -1.120829 -1.651102  0.254156
| RE_POSITION Moving by   0.443138  1.347225 -3.114337
| RE_POSITION Moving by   1.202192  0.347849 -2.560681
| RE_POSITION Moving by   3.520716 -0.640774 -0.217940

 NSTEP =   285000   TIME(PS) =     570.000  TEMP(K) =   341.19  PRESS =     0.0
 Etot   =       -62.8812  EKtot   =        31.1883  EPtot      =       -94.0696
 BOND   =         5.5210  ANGLE   =        23.5085  DIHED      =        34.6145
 1-4 NB =         6.4741  1-4 EEL =       117.5340  VDWAALS    =         1.7386
 EELEC  =      -283.4604  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.092467 -1.648649  0.921454
| RE_POSITION Moving by  -0.901171 -0.867972  1.003835
| RE_POSITION Moving by  -2.289326  0.708147 -0.274109
| RE_POSITION Moving by  -0.393855  1.498537  1.083599
| RE_POSITION Moving by   1.347560  1.636972 -0.541697

 NSTEP =   290000   TIME(PS) =     580.000  TEMP(K) =   300.06  PRESS =     0.0
 Etot   =       -75.1193  EKtot   =        27.4287  EPtot      =      -102.5480
 BOND   =         3.8049  ANGLE   =        18.8479  DIHED      =        29.6265
 1-4 NB =         6.5405  1-4 EEL =       119.4684  VDWAALS    =         2.5256
 EELEC  =      -283.3618  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   3.827698  0.593181  1.959463
| RE_POSITION Moving by   0.583870  0.832007 -0.520292
| RE_POSITION Moving by  -1.378306  2.141609  0.291246
| RE_POSITION Moving by  -1.333891  0.713436  0.237433
| RE_POSITION Moving by   1.714858 -1.578687  1.850644

 NSTEP =   295000   TIME(PS) =     590.000  TEMP(K) =   413.56  PRESS =     0.0
 Etot   =       -59.9496  EKtot   =        37.8037  EPtot      =       -97.7533
 BOND   =         4.3035  ANGLE   =        22.8842  DIHED      =        32.2579
 1-4 NB =         6.9912  1-4 EEL =       128.2067  VDWAALS    =        -3.5505
 EELEC  =      -288.8464  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.791169 -0.970780  1.461448
| RE_POSITION Moving by  -0.131081 -0.921112 -3.708200
| RE_POSITION Moving by  -2.428574 -0.146049 -1.202885
| RE_POSITION Moving by  -1.331426  0.089896  0.285855
| RE_POSITION Moving by   1.011631 -0.306791  2.105946

 NSTEP =   300000   TIME(PS) =     600.000  TEMP(K) =   264.37  PRESS =     0.0
 Etot   =       -76.5319  EKtot   =        24.1666  EPtot      =      -100.6985
 BOND   =         8.3059  ANGLE   =        17.2263  DIHED      =        34.8376
 1-4 NB =         6.5172  1-4 EEL =       123.8677  VDWAALS    =         0.7827
 EELEC  =      -292.2359  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   2.143603 -2.519146  0.737153
| RE_POSITION Moving by   1.609925 -0.518033 -0.817437
| RE_POSITION Moving by  -0.060456 -1.639686  1.104845
| RE_POSITION Moving by   0.263431 -1.593571  1.176667
| RE_POSITION Moving by  -2.556627  0.551066 -0.118030

 NSTEP =   305000   TIME(PS) =     610.000  TEMP(K) =   247.66  PRESS =     0.0
 Etot   =       -74.7091  EKtot   =        22.6390  EPtot      =       -97.3481
 BOND   =         5.4851  ANGLE   =        17.8941  DIHED      =        34.6978
 1-4 NB =         7.0493  1-4 EEL =       121.4016  VDWAALS    =         2.6378
 EELEC  =      -286.5137  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.738539 -0.244270  0.747279
| RE_POSITION Moving by   0.034957 -0.752781  1.882988
| RE_POSITION Moving by  -0.989372  1.903325  1.629563
| RE_POSITION Moving by  -0.809840 -0.630454  1.921629
| RE_POSITION Moving by  -0.728422  0.577850  3.718504

 NSTEP =   310000   TIME(PS) =     620.000  TEMP(K) =   305.75  PRESS =     0.0
 Etot   =       -67.0296  EKtot   =        27.9485  EPtot      =       -94.9780
 BOND   =         5.2487  ANGLE   =        21.5472  DIHED      =        34.3404
 1-4 NB =         9.3025  1-4 EEL =       135.5514  VDWAALS    =         2.3600
 EELEC  =      -303.3281  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.241111 -1.130365  1.385993
| RE_POSITION Moving by   0.207471  1.757673 -0.366658
| RE_POSITION Moving by  -2.311013 -0.881780 -1.292686
| RE_POSITION Moving by   2.601392 -1.351924 -0.124759
| RE_POSITION Moving by   2.828003 -1.555778 -0.628196

 NSTEP =   315000   TIME(PS) =     630.000  TEMP(K) =   362.79  PRESS =     0.0
 Etot   =       -69.1453  EKtot   =        33.1629  EPtot      =      -102.3081
 BOND   =         2.1662  ANGLE   =        23.6512  DIHED      =        28.8553
 1-4 NB =         8.2561  1-4 EEL =       125.3898  VDWAALS    =         2.1514
 EELEC  =      -292.7781  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   2.484267  1.021223 -1.696524
| RE_POSITION Moving by   4.393737 -0.728558  1.212838
| RE_POSITION Moving by   0.472984 -0.471537 -2.707181
| RE_POSITION Moving by  -2.459607 -3.077748 -0.370946
| RE_POSITION Moving by  -2.182245 -0.075634  2.345946

 NSTEP =   320000   TIME(PS) =     640.000  TEMP(K) =   392.99  PRESS =     0.0
 Etot   =       -64.5284  EKtot   =        35.9239  EPtot      =      -100.4523
 BOND   =         5.0418  ANGLE   =        20.4209  DIHED      =        27.8341
 1-4 NB =         8.7510  1-4 EEL =       127.1387  VDWAALS    =         3.4663
 EELEC  =      -293.1052  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.231765  1.414155 -1.931848
| RE_POSITION Moving by   1.541349 -0.322704  0.144432
| RE_POSITION Moving by  -1.064088  1.728507 -1.605100
| RE_POSITION Moving by  -0.957296 -0.041726 -0.902580
| RE_POSITION Moving by  -2.314001  0.743590  2.185624

 NSTEP =   325000   TIME(PS) =     650.000  TEMP(K) =   364.36  PRESS =     0.0
 Etot   =       -63.9857  EKtot   =        33.3062  EPtot      =       -97.2919
 BOND   =         4.9897  ANGLE   =        18.9394  DIHED      =        30.7258
 1-4 NB =         5.2560  1-4 EEL =       124.9189  VDWAALS    =        -1.1273
 EELEC  =      -280.9943  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   3.459285 -1.073982 -0.912056
| RE_POSITION Moving by   1.780452 -0.192044 -0.607851
| RE_POSITION Moving by  -0.450084  0.672245  0.592931
| RE_POSITION Moving by  -0.021598 -0.733713  0.815564
| RE_POSITION Moving by   0.314672 -1.809771 -0.392895

 NSTEP =   330000   TIME(PS) =     660.000  TEMP(K) =   250.10  PRESS =     0.0
 Etot   =       -85.2635  EKtot   =        22.8615  EPtot      =      -108.1250
 BOND   =         4.6634  ANGLE   =        11.5440  DIHED      =        31.8907
 1-4 NB =         5.8164  1-4 EEL =       125.0258  VDWAALS    =         4.0440
 EELEC  =      -291.1094  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.626302  0.688977 -0.089348
| RE_POSITION Moving by   1.241706  0.602499  2.135886
| RE_POSITION Moving by   1.446191  0.134632 -0.712237
| RE_POSITION Moving by  -0.060682  0.097655 -1.400551
| RE_POSITION Moving by  -2.017674  1.551870  2.968328

 NSTEP =   335000   TIME(PS) =     670.000  TEMP(K) =   314.38  PRESS =     0.0
 Etot   =       -72.6299  EKtot   =        28.7374  EPtot      =      -101.3673
 BOND   =         3.7873  ANGLE   =        21.2520  DIHED      =        35.7636
 1-4 NB =         6.1036  1-4 EEL =       130.1513  VDWAALS    =        -1.5206
 EELEC  =      -296.9043  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.916640 -1.805162 -1.920170
| RE_POSITION Moving by  -1.497781 -1.037443  0.960665
| RE_POSITION Moving by  -2.655883 -0.340915 -0.440557
| RE_POSITION Moving by  -1.304848  3.247881 -1.020602
| RE_POSITION Moving by  -1.045366  1.323446 -2.344002

 NSTEP =   340000   TIME(PS) =     680.000  TEMP(K) =   268.10  PRESS =     0.0
 Etot   =       -78.9853  EKtot   =        24.5072  EPtot      =      -103.4925
 BOND   =         6.9141  ANGLE   =        16.2732  DIHED      =        31.3906
 1-4 NB =         5.7806  1-4 EEL =       128.1779  VDWAALS    =         4.2639
 EELEC  =      -296.2928  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.018551  3.781794  0.820675
| RE_POSITION Moving by  -3.915075 -0.232911 -0.044677
| RE_POSITION Moving by  -1.077802  0.912902 -1.870362
| RE_POSITION Moving by   2.046665  1.392850 -2.846074
| RE_POSITION Moving by  -1.733325  1.072998 -4.071571

 NSTEP =   345000   TIME(PS) =     690.000  TEMP(K) =   272.25  PRESS =     0.0
 Etot   =       -73.8456  EKtot   =        24.8862  EPtot      =       -98.7318
 BOND   =         7.8707  ANGLE   =        18.7907  DIHED      =        31.9306
 1-4 NB =         6.5456  1-4 EEL =       130.0336  VDWAALS    =        -1.3815
 EELEC  =      -292.5216  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.418390 -1.256725  0.494131
| RE_POSITION Moving by  -2.252915  1.800575  0.513447
| RE_POSITION Moving by  -1.070820  1.165805 -2.504455
| RE_POSITION Moving by  -0.666497 -0.507615 -0.087413
| RE_POSITION Moving by  -0.399677  2.692446 -2.601943

 NSTEP =   350000   TIME(PS) =     700.000  TEMP(K) =   272.03  PRESS =     0.0
 Etot   =       -74.4908  EKtot   =        24.8660  EPtot      =       -99.3569
 BOND   =         4.5177  ANGLE   =        16.9320  DIHED      =        32.4207
 1-4 NB =         5.8757  1-4 EEL =       128.4491  VDWAALS    =         2.9513
 EELEC  =      -290.5034  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.750580  0.940301 -0.343424
| RE_POSITION Moving by  -1.728464 -1.921414  1.208064
| RE_POSITION Moving by  -2.044326 -0.041963 -0.806218
| RE_POSITION Moving by   0.319418  1.196803 -1.494112
| RE_POSITION Moving by   0.050657  0.723047 -0.359257

 NSTEP =   355000   TIME(PS) =     710.000  TEMP(K) =   276.89  PRESS =     0.0
 Etot   =       -80.8676  EKtot   =        25.3109  EPtot      =      -106.1785
 BOND   =         4.4740  ANGLE   =        17.0585  DIHED      =        37.0344
 1-4 NB =         5.5659  1-4 EEL =       130.1350  VDWAALS    =         1.2972
 EELEC  =      -301.7435  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -2.610900  0.229615  0.459881
| RE_POSITION Moving by  -3.437153 -0.056877  0.912443
| RE_POSITION Moving by  -1.835308 -1.313193 -0.809681
| RE_POSITION Moving by  -1.351414 -1.945868  0.600378
| RE_POSITION Moving by  -0.603106 -0.328284  0.118651

 NSTEP =   360000   TIME(PS) =     720.000  TEMP(K) =   353.56  PRESS =     0.0
 Etot   =       -68.6509  EKtot   =        32.3190  EPtot      =      -100.9699
 BOND   =         4.6397  ANGLE   =        18.9050  DIHED      =        30.9703
 1-4 NB =         5.6033  1-4 EEL =       123.2147  VDWAALS    =        -1.4310
 EELEC  =      -282.8719  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.122759 -2.355599 -3.033840
| RE_POSITION Moving by   2.832593 -0.013990 -2.985586
| RE_POSITION Moving by   3.380914 -0.759725 -2.204940
| RE_POSITION Moving by  -0.567864  1.554376 -1.221560
| RE_POSITION Moving by  -2.906498  1.176868 -0.634879

 NSTEP =   365000   TIME(PS) =     730.000  TEMP(K) =   248.63  PRESS =     0.0
 Etot   =       -79.9482  EKtot   =        22.7279  EPtot      =      -102.6761
 BOND   =         5.2007  ANGLE   =        16.9703  DIHED      =        30.2060
 1-4 NB =         8.3877  1-4 EEL =       122.2087  VDWAALS    =         1.0196
 EELEC  =      -286.6691  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.266553  1.430891  1.030394
| RE_POSITION Moving by  -0.344989  1.245594  2.348519
| RE_POSITION Moving by  -0.002302  1.119826  2.637544
| RE_POSITION Moving by  -0.700384 -0.605032  0.627845
| RE_POSITION Moving by  -0.407920  1.226836  1.279952

 NSTEP =   370000   TIME(PS) =     740.000  TEMP(K) =   351.98  PRESS =     0.0
 Etot   =       -65.4036  EKtot   =        32.1751  EPtot      =       -97.5787
 BOND   =         6.4114  ANGLE   =        18.4715  DIHED      =        28.3774
 1-4 NB =         7.2670  1-4 EEL =       121.4431  VDWAALS    =         3.0093
 EELEC  =      -282.5583  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.966778  1.067435  2.716402
| RE_POSITION Moving by   2.162047 -0.038514  0.653290
| RE_POSITION Moving by   2.052424 -1.868403 -0.156272
| RE_POSITION Moving by   2.303482 -0.098455  1.840669
| RE_POSITION Moving by   0.794118 -0.490878  1.225943

 NSTEP =   375000   TIME(PS) =     750.000  TEMP(K) =   347.88  PRESS =     0.0
 Etot   =       -71.6442  EKtot   =        31.8000  EPtot      =      -103.4441
 BOND   =         3.7558  ANGLE   =        15.2808  DIHED      =        31.2622
 1-4 NB =         8.3332  1-4 EEL =       118.8031  VDWAALS    =         4.1671
 EELEC  =      -285.0463  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.901981 -1.141125  2.587380
| RE_POSITION Moving by   0.255014  0.597256  0.686464
| RE_POSITION Moving by   2.291732 -2.087786 -1.327765
| RE_POSITION Moving by   1.765806  2.626337 -1.306183
| RE_POSITION Moving by   1.236389 -1.475357 -0.448560

 NSTEP =   380000   TIME(PS) =     760.000  TEMP(K) =   388.97  PRESS =     0.0
 Etot   =       -65.0636  EKtot   =        35.5557  EPtot      =      -100.6193
 BOND   =         6.2910  ANGLE   =        17.7055  DIHED      =        30.6089
 1-4 NB =         5.2176  1-4 EEL =       130.9728  VDWAALS    =        -1.9068
 EELEC  =      -289.5083  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -3.605243 -1.244287  2.024395
| RE_POSITION Moving by  -2.680477 -0.615892  1.481052
| RE_POSITION Moving by  -0.082055  0.945659 -1.390387
| RE_POSITION Moving by  -1.247141  2.550553  2.341230
| RE_POSITION Moving by  -0.250531  2.810050  1.679361

 NSTEP =   385000   TIME(PS) =     770.000  TEMP(K) =   341.43  PRESS =     0.0
 Etot   =       -61.7438  EKtot   =        31.2107  EPtot      =       -92.9544
 BOND   =         5.0165  ANGLE   =        19.8228  DIHED      =        38.1984
 1-4 NB =         8.7459  1-4 EEL =       128.9608  VDWAALS    =         1.1435
 EELEC  =      -294.8424  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.029541  0.306066  1.243514
| RE_POSITION Moving by  -1.953636  0.473747 -0.388351
| RE_POSITION Moving by  -2.049111  1.777385  2.591078
| RE_POSITION Moving by  -1.009086  1.337189  1.031919
| RE_POSITION Moving by   1.725855 -1.659134  0.705826

 NSTEP =   390000   TIME(PS) =     780.000  TEMP(K) =   267.28  PRESS =     0.0
 Etot   =       -73.8181  EKtot   =        24.4322  EPtot      =       -98.2503
 BOND   =         6.1155  ANGLE   =        18.3067  DIHED      =        33.1441
 1-4 NB =         5.8017  1-4 EEL =       121.7905  VDWAALS    =         5.3538
 EELEC  =      -288.7627  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.880585  1.752942  0.982772
| RE_POSITION Moving by  -0.491687  1.928057 -1.149564
| RE_POSITION Moving by   2.276593 -0.805404 -0.691066
| RE_POSITION Moving by  -0.955888 -0.625795 -1.278728
| RE_POSITION Moving by   0.217593 -1.627024  1.221529

 NSTEP =   395000   TIME(PS) =     790.000  TEMP(K) =   383.58  PRESS =     0.0
 Etot   =       -70.2036  EKtot   =        35.0630  EPtot      =      -105.2666
 BOND   =         6.5929  ANGLE   =        12.9792  DIHED      =        31.7164
 1-4 NB =         6.7483  1-4 EEL =       125.6827  VDWAALS    =        -2.8540
 EELEC  =      -286.1320  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.986822 -1.236768  2.182941
| RE_POSITION Moving by  -1.201658  0.234781  0.907231
| RE_POSITION Moving by  -0.818231 -0.164635  3.169443
| RE_POSITION Moving by   0.263644  2.882837  1.619065
| RE_POSITION Moving by   1.042373  1.783697  0.442610

 NSTEP =   400000   TIME(PS) =     800.000  TEMP(K) =   298.51  PRESS =     0.0
 Etot   =       -71.2941  EKtot   =        27.2867  EPtot      =       -98.5807
 BOND   =         6.0170  ANGLE   =        18.0064  DIHED      =        34.7276
 1-4 NB =         7.0107  1-4 EEL =       114.2501  VDWAALS    =         3.8087
 EELEC  =      -282.4012  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.246509 -0.555640  1.624168
| RE_POSITION Moving by   0.643397 -6.568939 -1.480344
| RE_POSITION Moving by   0.620365 -0.983636 -0.356589
| RE_POSITION Moving by  -1.394157  0.149933 -0.604264
| RE_POSITION Moving by   0.936510 -2.381537 -0.240003

 NSTEP =   405000   TIME(PS) =     810.000  TEMP(K) =   340.55  PRESS =     0.0
 Etot   =       -70.1233  EKtot   =        31.1300  EPtot      =      -101.2533
 BOND   =         8.0008  ANGLE   =        14.0023  DIHED      =        29.0987
 1-4 NB =         7.9808  1-4 EEL =       130.1734  VDWAALS    =         2.3910
 EELEC  =      -292.9002  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.279458 -0.195570 -1.323643
| RE_POSITION Moving by   5.802090  0.607294 -0.665145
| RE_POSITION Moving by   1.104902  0.484394  0.204726
| RE_POSITION Moving by   0.219571 -1.005645  2.793191
| RE_POSITION Moving by  -0.655801 -0.275812  1.810271

 NSTEP =   410000   TIME(PS) =     820.000  TEMP(K) =   339.98  PRESS =     0.0
 Etot   =       -69.2495  EKtot   =        31.0782  EPtot      =      -100.3277
 BOND   =         6.4152  ANGLE   =        19.8346  DIHED      =        28.2302
 1-4 NB =         6.3282  1-4 EEL =       129.1555  VDWAALS    =         1.9382
 EELEC  =      -292.2297  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.146667 -0.999523  1.681568
| RE_POSITION Moving by   0.100414 -2.686653  1.676580
| RE_POSITION Moving by  -0.195926 -2.717262 -0.285995
| RE_POSITION Moving by   0.652542  0.042970 -2.119310
| RE_POSITION Moving by   0.794114 -2.255843  1.624859

 NSTEP =   415000   TIME(PS) =     830.000  TEMP(K) =   244.60  PRESS =     0.0
 Etot   =       -82.2471  EKtot   =        22.3592  EPtot      =      -104.6064
 BOND   =         6.7605  ANGLE   =        19.0743  DIHED      =        28.0047
 1-4 NB =         6.1697  1-4 EEL =       119.6201  VDWAALS    =        -0.0469
 EELEC  =      -284.1887  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.327036  1.656232 -1.197661
| RE_POSITION Moving by  -0.824018  1.077087 -0.033738
| RE_POSITION Moving by  -1.902048 -0.557425  0.299133
| RE_POSITION Moving by  -0.126062 -0.469709  1.813487
| RE_POSITION Moving by  -2.566302  0.553824 -0.039472

 NSTEP =   420000   TIME(PS) =     840.000  TEMP(K) =   312.27  PRESS =     0.0
 Etot   =       -67.2868  EKtot   =        28.5452  EPtot      =       -95.8320
 BOND   =         5.3305  ANGLE   =        17.9426  DIHED      =        33.1993
 1-4 NB =         5.3056  1-4 EEL =       123.8478  VDWAALS    =         1.6593
 EELEC  =      -283.1172  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -2.510616  2.026576 -0.774397
| RE_POSITION Moving by  -0.564380  1.421065 -0.805952
| RE_POSITION Moving by  -0.890124 -0.203724  0.095723
| RE_POSITION Moving by  -1.368305 -0.497486  1.201897
| RE_POSITION Moving by  -2.503385 -1.002986 -2.157891

 NSTEP =   425000   TIME(PS) =     850.000  TEMP(K) =   261.57  PRESS =     0.0
 Etot   =       -70.8246  EKtot   =        23.9104  EPtot      =       -94.7350
 BOND   =         5.9395  ANGLE   =        26.1249  DIHED      =        32.5942
 1-4 NB =         7.2084  1-4 EEL =       122.5129  VDWAALS    =         0.6159
 EELEC  =      -289.7310  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.130046  0.296645 -0.774284
| RE_POSITION Moving by  -0.178690 -1.130354  0.864614
| RE_POSITION Moving by  -0.119978  0.800420  0.741700
| RE_POSITION Moving by  -0.044958  0.191908  0.121196
| RE_POSITION Moving by  -0.780134 -1.923274  0.699191

 NSTEP =   430000   TIME(PS) =     860.000  TEMP(K) =   247.29  PRESS =     0.0
 Etot   =       -78.0579  EKtot   =        22.6049  EPtot      =      -100.6628
 BOND   =         6.6436  ANGLE   =        19.9525  DIHED      =        30.0874
 1-4 NB =         7.6005  1-4 EEL =       123.2631  VDWAALS    =        -0.8027
 EELEC  =      -287.4073  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.722326 -0.724309  1.146110
| RE_POSITION Moving by   1.912697 -1.250636 -0.681556
| RE_POSITION Moving by   0.153142 -0.461638  0.956424
| RE_POSITION Moving by  -1.358809 -1.075828 -0.617636
| RE_POSITION Moving by   0.168034 -2.262075 -0.212520

 NSTEP =   435000   TIME(PS) =     870.000  TEMP(K) =   302.91  PRESS =     0.0
 Etot   =       -77.4533  EKtot   =        27.6889  EPtot      =      -105.1422
 BOND   =         3.1912  ANGLE   =        16.8044  DIHED      =        33.1554
 1-4 NB =         5.3440  1-4 EEL =       120.9340  VDWAALS    =         1.5059
 EELEC  =      -286.0771  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   2.510692 -2.245395 -2.149641
| RE_POSITION Moving by   1.098430  0.976671 -1.692379
| RE_POSITION Moving by  -2.121684 -1.853877 -1.218736
| RE_POSITION Moving by   0.479300 -0.206854 -0.002690
| RE_POSITION Moving by  -1.557941  0.221494 -1.108601

 NSTEP =   440000   TIME(PS) =     880.000  TEMP(K) =   268.67  PRESS =     0.0
 Etot   =       -69.0541  EKtot   =        24.5597  EPtot      =       -93.6138
 BOND   =         9.0548  ANGLE   =        22.2040  DIHED      =        31.0476
 1-4 NB =         9.4229  1-4 EEL =       125.2686  VDWAALS    =        -0.6431
 EELEC  =      -289.9687  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.966461  0.136961  0.381956
| RE_POSITION Moving by  -0.396174  0.165035  1.334699
| RE_POSITION Moving by  -0.279765 -0.065635 -0.275902
| RE_POSITION Moving by  -3.133010  0.555881 -0.922632
| RE_POSITION Moving by   0.552967  0.659049 -0.445210

 NSTEP =   445000   TIME(PS) =     890.000  TEMP(K) =   281.72  PRESS =     0.0
 Etot   =       -70.7928  EKtot   =        25.7526  EPtot      =       -96.5454
 BOND   =         7.9500  ANGLE   =        23.5348  DIHED      =        33.7265
 1-4 NB =         5.7801  1-4 EEL =       120.8739  VDWAALS    =         5.5685
 EELEC  =      -293.9793  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.275752 -0.146448 -0.369993
| RE_POSITION Moving by  -0.968347 -0.172674 -2.170925
| RE_POSITION Moving by   1.047906 -0.089733 -1.753472
| RE_POSITION Moving by  -0.594541  0.282752  0.408898
| RE_POSITION Moving by  -0.537103 -0.825756  3.267831

 NSTEP =   450000   TIME(PS) =     900.000  TEMP(K) =   285.02  PRESS =     0.0
 Etot   =       -78.3046  EKtot   =        26.0538  EPtot      =      -104.3584
 BOND   =         4.0163  ANGLE   =        17.9791  DIHED      =        30.2821
 1-4 NB =         6.3935  1-4 EEL =       124.9477  VDWAALS    =        -0.7635
 EELEC  =      -287.2136  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.022587  1.094364  0.414935
| RE_POSITION Moving by  -2.275366  1.130306 -0.393286
| RE_POSITION Moving by   2.021597 -0.674893 -0.298290
| RE_POSITION Moving by  -0.458749  1.445779  0.880178
| RE_POSITION Moving by   0.381103  0.286700  0.671017

 NSTEP =   455000   TIME(PS) =     910.000  TEMP(K) =   315.32  PRESS =     0.0
 Etot   =       -64.9281  EKtot   =        28.8234  EPtot      =       -93.7515
 BOND   =         7.3129  ANGLE   =        18.6202  DIHED      =        30.5828
 1-4 NB =         6.8423  1-4 EEL =       127.3503  VDWAALS    =        -2.3260
 EELEC  =      -282.1338  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.197404  0.472077  1.157913
| RE_POSITION Moving by   2.537060  1.740984  1.397895
| RE_POSITION Moving by   2.348201 -1.588402 -2.190624
| RE_POSITION Moving by   2.102714 -0.816793 -1.936246
| RE_POSITION Moving by   1.580709  0.743073 -1.861975

 NSTEP =   460000   TIME(PS) =     920.000  TEMP(K) =   254.96  PRESS =     0.0
 Etot   =       -81.0498  EKtot   =        23.3058  EPtot      =      -104.3557
 BOND   =         4.2862  ANGLE   =        14.5359  DIHED      =        31.1490
 1-4 NB =         7.7087  1-4 EEL =       128.8602  VDWAALS    =        -1.6225
 EELEC  =      -289.2732  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.419285  0.814957  0.097332
| RE_POSITION Moving by  -0.958614  1.339521 -1.733806
| RE_POSITION Moving by  -1.437709  3.011379 -2.770155
| RE_POSITION Moving by  -0.099619 -0.248752 -4.783129
| RE_POSITION Moving by   0.816682 -0.587701  0.098906

 NSTEP =   465000   TIME(PS) =     930.000  TEMP(K) =   299.34  PRESS =     0.0
 Etot   =       -68.5139  EKtot   =        27.3625  EPtot      =       -95.8763
 BOND   =         7.1477  ANGLE   =        22.1285  DIHED      =        33.1480
 1-4 NB =         5.6963  1-4 EEL =       132.8580  VDWAALS    =        -1.1019
 EELEC  =      -295.7530  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.632369  2.215232 -3.077727
| RE_POSITION Moving by   1.447406  1.212939 -2.020436
| RE_POSITION Moving by  -1.306947  2.151885 -1.397597
| RE_POSITION Moving by  -1.406389  2.140942  0.146952
| RE_POSITION Moving by   1.093079  0.703850  1.484325

 NSTEP =   470000   TIME(PS) =     940.000  TEMP(K) =   336.26  PRESS =     0.0
 Etot   =       -65.9701  EKtot   =        30.7375  EPtot      =       -96.7076
 BOND   =         4.2169  ANGLE   =        20.9684  DIHED      =        30.2223
 1-4 NB =         6.0037  1-4 EEL =       120.9163  VDWAALS    =        -1.7583
 EELEC  =      -277.2768  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.873610 -0.341266  1.062607
| RE_POSITION Moving by  -0.475566 -0.914000  0.349398
| RE_POSITION Moving by  -1.442781  0.165159  1.696560
| RE_POSITION Moving by  -1.032266  0.456157 -0.006568
| RE_POSITION Moving by  -1.031021  2.375426 -1.576153

 NSTEP =   475000   TIME(PS) =     950.000  TEMP(K) =   371.69  PRESS =     0.0
 Etot   =       -61.8343  EKtot   =        33.9763  EPtot      =       -95.8106
 BOND   =         6.7976  ANGLE   =        23.2927  DIHED      =        30.7015
 1-4 NB =         9.1174  1-4 EEL =       124.9117  VDWAALS    =         2.9785
 EELEC  =      -293.6099  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.453254  1.320367 -0.336807
| RE_POSITION Moving by  -2.708843 -0.324952 -2.743021
| RE_POSITION Moving by   0.483392  0.039555  0.595214
| RE_POSITION Moving by  -1.286521  0.946619  0.687928
| RE_POSITION Moving by  -0.996732  0.758955  2.787723

 NSTEP =   480000   TIME(PS) =     960.000  TEMP(K) =   283.15  PRESS =     0.0
 Etot   =       -76.4667  EKtot   =        25.8831  EPtot      =      -102.3499
 BOND   =         5.3436  ANGLE   =        13.3672  DIHED      =        31.2246
 1-4 NB =         4.6188  1-4 EEL =       124.3798  VDWAALS    =         3.2724
 EELEC  =      -284.5564  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   3.087831  0.254080  1.783833
| RE_POSITION Moving by   3.611925 -1.989244  0.657285
| RE_POSITION Moving by   0.720340  2.352012  1.258800
| RE_POSITION Moving by  -2.168377  0.573066  1.170252
| RE_POSITION Moving by  -1.528001 -0.255826 -1.794300

 NSTEP =   485000   TIME(PS) =     970.000  TEMP(K) =   224.52  PRESS =     0.0
 Etot   =       -80.1072  EKtot   =        20.5234  EPtot      =      -100.6306
 BOND   =         5.0751  ANGLE   =        19.4962  DIHED      =        34.7797
 1-4 NB =         5.7452  1-4 EEL =       114.6604  VDWAALS    =        -0.5510
 EELEC  =      -279.8361  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.287804  0.703273  0.228704
| RE_POSITION Moving by  -2.176345  0.871676  1.784168
| RE_POSITION Moving by  -0.729754 -0.020414 -0.236405
| RE_POSITION Moving by  -1.989480  2.327001 -1.007950
| RE_POSITION Moving by   0.597202  1.537610  1.836116

 NSTEP =   490000   TIME(PS) =     980.000  TEMP(K) =   355.60  PRESS =     0.0
 Etot   =       -70.3322  EKtot   =        32.5055  EPtot      =      -102.8377
 BOND   =         7.4306  ANGLE   =        14.7886  DIHED      =        31.6659
 1-4 NB =         6.5270  1-4 EEL =       127.8126  VDWAALS    =         1.8769
 EELEC  =      -292.9394  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.789362  0.810369 -0.129192
| RE_POSITION Moving by   0.581552  0.884488 -0.163624
| RE_POSITION Moving by   3.258646  0.176174 -0.669891
| RE_POSITION Moving by   1.442735  2.499223  0.743630
| RE_POSITION Moving by  -1.009395  0.643579 -0.046302

 NSTEP =   495000   TIME(PS) =     990.000  TEMP(K) =   235.40  PRESS =     0.0
 Etot   =       -81.0577  EKtot   =        21.5185  EPtot      =      -102.5762
 BOND   =         7.3511  ANGLE   =        14.5116  DIHED      =        35.3430
 1-4 NB =         5.6483  1-4 EEL =       115.9930  VDWAALS    =         2.6561
 EELEC  =      -284.0793  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.871524 -3.162228 -1.813588
| RE_POSITION Moving by  -0.250419 -0.052950 -0.760480
| RE_POSITION Moving by   0.252665  0.042939  1.225272
| RE_POSITION Moving by  -1.861827  3.233805  1.821127
| RE_POSITION Moving by  -1.165787  0.867607 -2.146956

 NSTEP =   500000   TIME(PS) =    1000.000  TEMP(K) =   342.52  PRESS =     0.0
 Etot   =       -70.7378  EKtot   =        31.3103  EPtot      =      -102.0481
 BOND   =         7.2147  ANGLE   =        17.2247  DIHED      =        32.6868
 1-4 NB =         4.9988  1-4 EEL =       119.1753  VDWAALS    =         1.6416
 EELEC  =      -284.9900  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.971695 -1.588826 -0.560531
| RE_POSITION Moving by  -0.418711 -2.699172 -2.125602
| RE_POSITION Moving by   0.008944 -1.630636  0.620191
| RE_POSITION Moving by  -0.995293 -3.119742  2.901514
| RE_POSITION Moving by  -3.206250 -0.764740  2.996360

 NSTEP =   505000   TIME(PS) =    1010.000  TEMP(K) =   251.11  PRESS =     0.0
 Etot   =       -76.1516  EKtot   =        22.9545  EPtot      =       -99.1061
 BOND   =         4.0359  ANGLE   =        18.7815  DIHED      =        29.2606
 1-4 NB =         5.6724  1-4 EEL =       124.0347  VDWAALS    =         7.0805
 EELEC  =      -287.9717  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.954480 -0.888077  1.557611
| RE_POSITION Moving by  -1.029804 -1.859424  1.078891
| RE_POSITION Moving by   2.283053 -1.458944 -0.278046
| RE_POSITION Moving by   0.885191 -2.572587 -2.020165
| RE_POSITION Moving by  -0.244360 -1.960030  2.691850

 NSTEP =   510000   TIME(PS) =    1020.000  TEMP(K) =   361.88  PRESS =     0.0
 Etot   =       -66.2202  EKtot   =        33.0800  EPtot      =       -99.3002
 BOND   =        11.9145  ANGLE   =        13.2683  DIHED      =        32.3463
 1-4 NB =         9.4412  1-4 EEL =       132.4630  VDWAALS    =        -2.6736
 EELEC  =      -296.0600  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -2.945201  1.339114 -2.784259
| RE_POSITION Moving by   0.392663 -1.137511 -0.179169
| RE_POSITION Moving by   1.415218 -0.190773  0.910465
| RE_POSITION Moving by   0.238101 -0.019722 -0.979611
| RE_POSITION Moving by   1.000358  3.716461 -1.420309

 NSTEP =   515000   TIME(PS) =    1030.000  TEMP(K) =   258.88  PRESS =     0.0
 Etot   =       -73.2501  EKtot   =        23.6646  EPtot      =       -96.9148
 BOND   =         5.9686  ANGLE   =        20.4842  DIHED      =        32.1069
 1-4 NB =         8.7482  1-4 EEL =       131.0416  VDWAALS    =         0.8933
 EELEC  =      -296.1575  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.520934  3.231034 -0.513224
| RE_POSITION Moving by   2.204037  1.988881  1.141783
| RE_POSITION Moving by  -0.708412  0.448296 -2.101723
| RE_POSITION Moving by   0.373232 -0.227788 -1.234949
| RE_POSITION Moving by   0.040969 -0.217738  1.165200

 NSTEP =   520000   TIME(PS) =    1040.000  TEMP(K) =   241.93  PRESS =     0.0
 Etot   =       -80.3519  EKtot   =        22.1153  EPtot      =      -102.4672
 BOND   =         5.7940  ANGLE   =        15.5354  DIHED      =        35.1856
 1-4 NB =         5.2830  1-4 EEL =       127.7137  VDWAALS    =        -0.4763
 EELEC  =      -291.5024  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.519594 -1.287779  0.975949
| RE_POSITION Moving by   0.880538  1.174784 -1.559328
| RE_POSITION Moving by  -0.649980 -0.525595  1.231794
| RE_POSITION Moving by   1.626533  0.203803 -1.354663
| RE_POSITION Moving by   0.547388 -3.116454  0.086171

 NSTEP =   525000   TIME(PS) =    1050.000  TEMP(K) =   351.18  PRESS =     0.0
 Etot   =       -66.3502  EKtot   =        32.1019  EPtot      =       -98.4520
 BOND   =         8.9877  ANGLE   =        20.5261  DIHED      =        29.4009
 1-4 NB =         4.9947  1-4 EEL =       117.4457  VDWAALS    =         0.1972
 EELEC  =      -280.0042  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.510404  0.498456 -0.191987
| RE_POSITION Moving by   3.424043  0.448841  0.021453
| RE_POSITION Moving by  -0.235360  3.179121 -1.987341
| RE_POSITION Moving by  -1.429625  1.644437 -0.077968
| RE_POSITION Moving by  -0.335271 -0.250076  1.546299

 NSTEP =   530000   TIME(PS) =    1060.000  TEMP(K) =   234.87  PRESS =     0.0
 Etot   =       -75.7293  EKtot   =        21.4694  EPtot      =       -97.1986
 BOND   =         8.4089  ANGLE   =        17.7586  DIHED      =        31.0820
 1-4 NB =         6.6367  1-4 EEL =       126.2249  VDWAALS    =        -1.9864
 EELEC  =      -285.3234  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.617608  0.029012  3.112256
| RE_POSITION Moving by  -1.603628  0.770406  0.956126
| RE_POSITION Moving by  -1.817504  1.112761 -1.805355
| RE_POSITION Moving by   0.359051 -0.307257 -0.008524
| RE_POSITION Moving by   0.595859 -2.440145  3.314615

 NSTEP =   535000   TIME(PS) =    1070.000  TEMP(K) =   259.52  PRESS =     0.0
 Etot   =       -71.9867  EKtot   =        23.7229  EPtot      =       -95.7096
 BOND   =         5.7197  ANGLE   =        19.5683  DIHED      =        32.3365
 1-4 NB =         7.8057  1-4 EEL =       121.5195  VDWAALS    =         0.2355
 EELEC  =      -282.8948  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.586830 -0.806625  0.193462
| RE_POSITION Moving by   1.058064  1.375411 -1.552266
| RE_POSITION Moving by  -0.438898 -0.438967  1.645959
| RE_POSITION Moving by  -1.601218 -0.533225  0.050620
| RE_POSITION Moving by  -0.751285  0.329702  0.346978

 NSTEP =   540000   TIME(PS) =    1080.000  TEMP(K) =   323.83  PRESS =     0.0
 Etot   =       -69.2993  EKtot   =        29.6016  EPtot      =       -98.9009
 BOND   =         8.9067  ANGLE   =        20.6611  DIHED      =        32.6063
 1-4 NB =         4.9317  1-4 EEL =       121.9927  VDWAALS    =         0.8331
 EELEC  =      -288.8325  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.856772  2.809436 -1.984465
| RE_POSITION Moving by  -1.828916  0.602670 -1.079812
| RE_POSITION Moving by   0.993605 -1.020710  1.200313
| RE_POSITION Moving by   0.897506 -1.207978  2.604693
| RE_POSITION Moving by   1.388897 -1.020758  0.145415

 NSTEP =   545000   TIME(PS) =    1090.000  TEMP(K) =   278.32  PRESS =     0.0
 Etot   =       -72.9853  EKtot   =        25.4416  EPtot      =       -98.4269
 BOND   =         8.2842  ANGLE   =        18.6908  DIHED      =        35.0664
 1-4 NB =         8.1844  1-4 EEL =       128.2191  VDWAALS    =         2.9787
 EELEC  =      -299.8505  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.570040  0.257364  1.265757
| RE_POSITION Moving by  -0.770387  0.224247  0.833638
| RE_POSITION Moving by  -2.081893 -1.364818 -1.318230
| RE_POSITION Moving by  -0.644359 -1.201810  0.690494
| RE_POSITION Moving by   0.704794 -1.525002  0.192256

 NSTEP =   550000   TIME(PS) =    1100.000  TEMP(K) =   322.39  PRESS =     0.0
 Etot   =       -77.3459  EKtot   =        29.4700  EPtot      =      -106.8159
 BOND   =         3.4356  ANGLE   =        16.2113  DIHED      =        33.2599
 1-4 NB =         6.8654  1-4 EEL =       119.3133  VDWAALS    =         4.8820
 EELEC  =      -290.7834  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.139721 -0.776439  2.243352
| RE_POSITION Moving by   2.880310 -0.211439  0.458720
| RE_POSITION Moving by  -0.427669 -0.391678 -0.508683
| RE_POSITION Moving by   0.038672 -0.934487  0.114548
| RE_POSITION Moving by   0.968090 -0.678242  0.707435

 NSTEP =   555000   TIME(PS) =    1110.000  TEMP(K) =   272.96  PRESS =     0.0
 Etot   =       -78.2358  EKtot   =        24.9513  EPtot      =      -103.1871
 BOND   =         6.7671  ANGLE   =        11.4175  DIHED      =        34.7886
 1-4 NB =         9.9452  1-4 EEL =       123.4292  VDWAALS    =         0.1500
 EELEC  =      -289.6847  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.225131  1.777934 -1.357356
| RE_POSITION Moving by  -1.867524  1.366311  0.583512
| RE_POSITION Moving by  -3.535829  2.122333  0.052013
| RE_POSITION Moving by   1.174736 -1.868765 -0.949005
| RE_POSITION Moving by  -1.064656 -2.963819  1.579897

 NSTEP =   560000   TIME(PS) =    1120.000  TEMP(K) =   305.71  PRESS =     0.0
 Etot   =       -77.2007  EKtot   =        27.9455  EPtot      =      -105.1461
 BOND   =         3.0849  ANGLE   =        18.7484  DIHED      =        31.3950
 1-4 NB =         7.1912  1-4 EEL =       128.6472  VDWAALS    =         1.9230
 EELEC  =      -296.1358  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -2.583872 -0.400469  0.385277
| RE_POSITION Moving by  -2.257279 -2.194045  2.774810
| RE_POSITION Moving by   2.384562  0.934536  0.756458
| RE_POSITION Moving by  -0.584110  0.933692 -0.377309
| RE_POSITION Moving by  -0.562773 -2.644358 -1.989276

 NSTEP =   565000   TIME(PS) =    1130.000  TEMP(K) =   264.60  PRESS =     0.0
 Etot   =       -74.4849  EKtot   =        24.1877  EPtot      =       -98.6726
 BOND   =         7.4558  ANGLE   =        20.8333  DIHED      =        29.3969
 1-4 NB =         5.5000  1-4 EEL =       122.8481  VDWAALS    =         1.2564
 EELEC  =      -285.9631  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.084726 -0.957823 -0.222689
| RE_POSITION Moving by   0.210542 -0.613483  1.684440
| RE_POSITION Moving by  -0.236750  2.185123 -0.252891
| RE_POSITION Moving by   0.185208 -1.219094 -2.359777
| RE_POSITION Moving by   0.452840 -1.467404 -0.929335

 NSTEP =   570000   TIME(PS) =    1140.000  TEMP(K) =   303.56  PRESS =     0.0
 Etot   =       -68.7161  EKtot   =        27.7488  EPtot      =       -96.4649
 BOND   =         7.5331  ANGLE   =        19.0073  DIHED      =        34.1250
 1-4 NB =         8.6970  1-4 EEL =       122.1239  VDWAALS    =        -1.2945
 EELEC  =      -286.6568  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.190541 -1.207342  0.000677
| RE_POSITION Moving by  -2.269156  1.223395  0.648780
| RE_POSITION Moving by  -0.163475 -0.336295  1.992529
| RE_POSITION Moving by   2.534975  0.912032  1.027782
| RE_POSITION Moving by   0.349709 -0.174644 -0.542596

 NSTEP =   575000   TIME(PS) =    1150.000  TEMP(K) =   286.65  PRESS =     0.0
 Etot   =       -68.3566  EKtot   =        26.2030  EPtot      =       -94.5596
 BOND   =         7.9451  ANGLE   =        21.6827  DIHED      =        31.1000
 1-4 NB =         7.7936  1-4 EEL =       125.5282  VDWAALS    =        -3.5625
 EELEC  =      -285.0468  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.774575 -0.259317 -1.984063
| RE_POSITION Moving by  -0.893983  0.166891  0.937549
| RE_POSITION Moving by  -0.947267  0.087765  0.563142
| RE_POSITION Moving by  -2.682113  0.003805 -1.034549
| RE_POSITION Moving by  -1.082657  1.572570  1.596598

 NSTEP =   580000   TIME(PS) =    1160.000  TEMP(K) =   274.24  PRESS =     0.0
 Etot   =       -68.7661  EKtot   =        25.0689  EPtot      =       -93.8350
 BOND   =         6.0534  ANGLE   =        20.6892  DIHED      =        32.7593
 1-4 NB =         5.7718  1-4 EEL =       115.9403  VDWAALS    =         2.4184
 EELEC  =      -277.4675  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.979923  0.131102  2.574864
| RE_POSITION Moving by  -0.392066  0.016976  0.870853
| RE_POSITION Moving by  -0.676626  2.402383 -1.645781
| RE_POSITION Moving by   0.765734 -1.095791 -1.333677
| RE_POSITION Moving by  -0.699098  0.554645 -0.304089

 NSTEP =   585000   TIME(PS) =    1170.000  TEMP(K) =   336.36  PRESS =     0.0
 Etot   =       -68.8594  EKtot   =        30.7467  EPtot      =       -99.6061
 BOND   =         7.6012  ANGLE   =        18.3557  DIHED      =        32.7752
 1-4 NB =         6.4742  1-4 EEL =       120.1662  VDWAALS    =         1.2123
 EELEC  =      -286.1909  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.175919 -0.751447 -3.124069
| RE_POSITION Moving by  -0.441662  1.495609 -2.590316
| RE_POSITION Moving by   1.297385 -0.299825 -0.651432
| RE_POSITION Moving by   0.652577  0.030801 -1.534589
| RE_POSITION Moving by  -0.845860  2.457110 -0.461663

 NSTEP =   590000   TIME(PS) =    1180.000  TEMP(K) =   311.12  PRESS =     0.0
 Etot   =       -71.9346  EKtot   =        28.4397  EPtot      =      -100.3743
 BOND   =         4.4510  ANGLE   =        21.8718  DIHED      =        33.3207
 1-4 NB =         5.7700  1-4 EEL =       119.6915  VDWAALS    =         3.1263
 EELEC  =      -288.6056  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.299111  0.954846 -3.260390
| RE_POSITION Moving by  -0.131317  0.076342 -0.312961
| RE_POSITION Moving by   2.170932 -1.190417  0.562574
| RE_POSITION Moving by  -0.603563  1.275715  0.501447
| RE_POSITION Moving by  -1.179285 -0.263162  0.443668

 NSTEP =   595000   TIME(PS) =    1190.000  TEMP(K) =   364.87  PRESS =     0.0
 Etot   =       -69.6530  EKtot   =        33.3533  EPtot      =      -103.0062
 BOND   =         3.4349  ANGLE   =        14.7494  DIHED      =        30.2900
 1-4 NB =         7.2085  1-4 EEL =       127.7454  VDWAALS    =         1.6662
 EELEC  =      -288.1007  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -2.864616 -0.693976  0.101480
| RE_POSITION Moving by   0.489738  3.085800 -1.725070
| RE_POSITION Moving by  -0.147030  0.851846  0.797529
| RE_POSITION Moving by  -0.159186 -1.717887 -1.461076
| RE_POSITION Moving by   0.365853 -1.918491  1.036417

 NSTEP =   600000   TIME(PS) =    1200.000  TEMP(K) =   240.76  PRESS =     0.0
 Etot   =       -67.2765  EKtot   =        22.0080  EPtot      =       -89.2846
 BOND   =         9.4240  ANGLE   =        21.9305  DIHED      =        42.4672
 1-4 NB =         7.8709  1-4 EEL =       119.4615  VDWAALS    =        -0.6052
 EELEC  =      -289.8334  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.453102 -1.692197 -1.620829
| RE_POSITION Moving by   0.328022  1.056346 -0.557784
| RE_POSITION Moving by   3.934374 -0.588502  1.408878
| RE_POSITION Moving by  -2.089743 -3.039665 -1.923241
| RE_POSITION Moving by  -2.240387  0.132062 -1.639204

 NSTEP =   605000   TIME(PS) =    1210.000  TEMP(K) =   248.23  PRESS =     0.0
 Etot   =       -76.8864  EKtot   =        22.6910  EPtot      =       -99.5774
 BOND   =        10.0908  ANGLE   =        15.1648  DIHED      =        31.6864
 1-4 NB =         7.4728  1-4 EEL =       127.3851  VDWAALS    =        -1.5856
 EELEC  =      -289.7918  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.602929 -2.524113 -0.860571
| RE_POSITION Moving by   1.147133 -0.290470 -0.117059
| RE_POSITION Moving by  -1.428490 -0.342211 -2.267985
| RE_POSITION Moving by  -3.726586  0.014986  0.828006
| RE_POSITION Moving by  -2.973596  1.619689  3.449376

 NSTEP =   610000   TIME(PS) =    1220.000  TEMP(K) =   289.49  PRESS =     0.0
 Etot   =       -67.8634  EKtot   =        26.4626  EPtot      =       -94.3260
 BOND   =         7.8938  ANGLE   =        17.5680  DIHED      =        35.9282
 1-4 NB =         7.3620  1-4 EEL =       122.9772  VDWAALS    =        -1.2808
 EELEC  =      -284.7743  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.557251  0.458485 -1.334028
| RE_POSITION Moving by   1.629707  0.833250  0.764452
| RE_POSITION Moving by   0.951868 -0.459536 -2.226125
| RE_POSITION Moving by   2.179734  0.752793 -1.324497
| RE_POSITION Moving by  -0.038614 -2.763874  0.249455

 NSTEP =   615000   TIME(PS) =    1230.000  TEMP(K) =   326.15  PRESS =     0.0
 Etot   =       -69.8142  EKtot   =        29.8132  EPtot      =       -99.6275
 BOND   =         7.2226  ANGLE   =        18.2308  DIHED      =        32.7174
 1-4 NB =         7.0759  1-4 EEL =       125.5218  VDWAALS    =        -0.2727
 EELEC  =      -290.1233  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.502599 -2.202561  3.171584
| RE_POSITION Moving by  -3.785658  0.354879  3.372780
| RE_POSITION Moving by  -1.846011  0.351138  1.671026
| RE_POSITION Moving by  -1.117793  0.786644  2.476890
| RE_POSITION Moving by   0.621732 -0.408960 -0.764913

 NSTEP =   620000   TIME(PS) =    1240.000  TEMP(K) =   349.86  PRESS =     0.0
 Etot   =       -72.0935  EKtot   =        31.9814  EPtot      =      -104.0748
 BOND   =         7.1775  ANGLE   =        15.2577  DIHED      =        34.0455
 1-4 NB =         5.5373  1-4 EEL =       124.4919  VDWAALS    =         2.3248
 EELEC  =      -292.9096  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.041100  2.944194 -2.346359
| RE_POSITION Moving by   2.082820 -1.682208  0.653038
| RE_POSITION Moving by   1.190878  1.623890 -1.401874
| RE_POSITION Moving by  -0.447653 -0.971566  0.238394
| RE_POSITION Moving by   1.097676  0.343474  0.916070

 NSTEP =   625000   TIME(PS) =    1250.000  TEMP(K) =   410.13  PRESS =     0.0
 Etot   =       -64.2463  EKtot   =        37.4899  EPtot      =      -101.7362
 BOND   =         8.8394  ANGLE   =        15.9880  DIHED      =        37.5200
 1-4 NB =         6.0819  1-4 EEL =       126.0451  VDWAALS    =         2.2539
 EELEC  =      -298.4645  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.469557  1.061767 -0.776882
| RE_POSITION Moving by   0.922108  0.408336  0.143452
| RE_POSITION Moving by  -0.031952  0.181421 -4.564846
| RE_POSITION Moving by  -0.613376  0.177642 -2.622403
| RE_POSITION Moving by   0.535912 -0.933130 -1.236381

 NSTEP =   630000   TIME(PS) =    1260.000  TEMP(K) =   279.09  PRESS =     0.0
 Etot   =       -76.5168  EKtot   =        25.5118  EPtot      =      -102.0286
 BOND   =         4.1378  ANGLE   =        13.4698  DIHED      =        32.7749
 1-4 NB =         6.1083  1-4 EEL =       127.8773  VDWAALS    =         1.4796
 EELEC  =      -287.8764  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.812315 -0.520569  1.419386
| RE_POSITION Moving by  -1.327174 -1.623961 -0.921734
| RE_POSITION Moving by  -2.193575 -0.176305 -1.369560
| RE_POSITION Moving by  -2.214888 -0.053315  0.747970
| RE_POSITION Moving by  -0.057713  1.109124 -0.383544

 NSTEP =   635000   TIME(PS) =    1270.000  TEMP(K) =   283.68  PRESS =     0.0
 Etot   =       -73.9617  EKtot   =        25.9318  EPtot      =       -99.8935
 BOND   =         4.5365  ANGLE   =        20.0796  DIHED      =        30.8230
 1-4 NB =         7.0133  1-4 EEL =       124.9096  VDWAALS    =        -1.5334
 EELEC  =      -285.7221  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.050561  0.145177 -0.175940
| RE_POSITION Moving by  -0.083117 -0.548742 -0.597208
| RE_POSITION Moving by  -0.686430  0.868510  1.876370
| RE_POSITION Moving by  -1.842087 -0.445788  0.516169
| RE_POSITION Moving by  -3.359918 -0.971691  0.951147

 NSTEP =   640000   TIME(PS) =    1280.000  TEMP(K) =   340.75  PRESS =     0.0
 Etot   =       -74.4782  EKtot   =        31.1480  EPtot      =      -105.6262
 BOND   =         5.3364  ANGLE   =        10.7828  DIHED      =        31.7335
 1-4 NB =         7.4131  1-4 EEL =       122.3469  VDWAALS    =         1.4639
 EELEC  =      -284.7028  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.039061  0.933823 -2.555822
| RE_POSITION Moving by  -1.703602 -2.256918 -0.357348
| RE_POSITION Moving by  -1.860681 -0.943078 -4.014637
| RE_POSITION Moving by   0.705634  0.660553 -0.542745
| RE_POSITION Moving by   0.233030  0.220478  1.709212

 NSTEP =   645000   TIME(PS) =    1290.000  TEMP(K) =   276.63  PRESS =     0.0
 Etot   =       -71.5358  EKtot   =        25.2873  EPtot      =       -96.8232
 BOND   =         4.7298  ANGLE   =        23.1748  DIHED      =        32.4616
 1-4 NB =         7.7112  1-4 EEL =       122.4347  VDWAALS    =         2.9871
 EELEC  =      -290.3224  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.305563 -1.000248 -1.245675
| RE_POSITION Moving by  -0.736547 -0.160769 -1.893691
| RE_POSITION Moving by  -0.015456 -0.426514 -2.486072
| RE_POSITION Moving by  -0.754476 -2.019665  0.164990
| RE_POSITION Moving by  -0.632339 -0.197488 -1.929898

 NSTEP =   650000   TIME(PS) =    1300.000  TEMP(K) =   346.53  PRESS =     0.0
 Etot   =       -61.0047  EKtot   =        31.6763  EPtot      =       -92.6810
 BOND   =         4.8882  ANGLE   =        24.2156  DIHED      =        33.0104
 1-4 NB =         6.5016  1-4 EEL =       125.1052  VDWAALS    =        -1.5343
 EELEC  =      -284.8679  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.899130 -1.525921 -2.749264
| RE_POSITION Moving by  -0.503836  2.678201  1.015588
| RE_POSITION Moving by  -1.442783 -0.929488 -1.743515
| RE_POSITION Moving by  -0.765633  2.233883 -1.220164
| RE_POSITION Moving by   1.504376  2.748396  0.848897

 NSTEP =   655000   TIME(PS) =    1310.000  TEMP(K) =   296.68  PRESS =     0.0
 Etot   =       -65.0361  EKtot   =        27.1202  EPtot      =       -92.1563
 BOND   =         5.7063  ANGLE   =        21.0017  DIHED      =        32.1199
 1-4 NB =         5.7882  1-4 EEL =       123.2825  VDWAALS    =        -2.7777
 EELEC  =      -277.2771  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.873616 -1.223485 -0.288120
| RE_POSITION Moving by   1.048293  0.376579 -0.479240
| RE_POSITION Moving by   0.534008  0.658956 -1.507986
| RE_POSITION Moving by   1.557524 -1.129241 -0.037881
| RE_POSITION Moving by   0.425281 -1.226442 -0.389496

 NSTEP =   660000   TIME(PS) =    1320.000  TEMP(K) =   381.13  PRESS =     0.0
 Etot   =       -63.1514  EKtot   =        34.8396  EPtot      =       -97.9910
 BOND   =         4.3063  ANGLE   =        20.2117  DIHED      =        32.6850
 1-4 NB =         6.7971  1-4 EEL =       132.0057  VDWAALS    =         0.8285
 EELEC  =      -294.8253  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.528343  2.555100  0.809469
| RE_POSITION Moving by   2.859630 -1.260301  2.926615
| RE_POSITION Moving by   2.039597 -2.340515  0.556587
| RE_POSITION Moving by   1.014126  0.284480  1.249660
| RE_POSITION Moving by   1.267417  1.186604  2.525868

 NSTEP =   665000   TIME(PS) =    1330.000  TEMP(K) =   320.35  PRESS =     0.0
 Etot   =       -72.0904  EKtot   =        29.2830  EPtot      =      -101.3734
 BOND   =         4.8824  ANGLE   =        15.7548  DIHED      =        30.7273
 1-4 NB =         8.3227  1-4 EEL =       124.9893  VDWAALS    =         2.1616
 EELEC  =      -288.2115  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   2.216305  1.723189  2.221488
| RE_POSITION Moving by  -1.614161  1.890723 -2.250236
| RE_POSITION Moving by  -0.810519  1.082810 -2.054165
| RE_POSITION Moving by   0.625412  2.228174 -3.063908
| RE_POSITION Moving by   2.305294 -0.070988  0.011704

 NSTEP =   670000   TIME(PS) =    1340.000  TEMP(K) =   327.60  PRESS =     0.0
 Etot   =       -66.3023  EKtot   =        29.9466  EPtot      =       -96.2489
 BOND   =        11.2963  ANGLE   =        18.9776  DIHED      =        33.9717
 1-4 NB =         5.7927  1-4 EEL =       127.8501  VDWAALS    =        -0.0560
 EELEC  =      -294.0812  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.032744  0.412958 -0.420694
| RE_POSITION Moving by  -2.159813 -0.646850 -0.787725
| RE_POSITION Moving by   0.294274  0.271525 -1.181079
| RE_POSITION Moving by  -1.319743  1.399885 -2.873011
| RE_POSITION Moving by   1.264612 -0.965723 -0.407858

 NSTEP =   675000   TIME(PS) =    1350.000  TEMP(K) =   251.97  PRESS =     0.0
 Etot   =       -84.8974  EKtot   =        23.0331  EPtot      =      -107.9305
 BOND   =         5.5209  ANGLE   =        13.6324  DIHED      =        31.2321
 1-4 NB =         5.3433  1-4 EEL =       124.0990  VDWAALS    =         1.8898
 EELEC  =      -289.6481  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   2.249256  0.064050 -2.043331
| RE_POSITION Moving by   1.204134 -0.114775 -0.316216
| RE_POSITION Moving by   1.066935 -1.701240 -0.450497
| RE_POSITION Moving by   0.498946 -0.672881 -0.787249
| RE_POSITION Moving by   0.530399  0.641203 -1.801265

 NSTEP =   680000   TIME(PS) =    1360.000  TEMP(K) =   318.48  PRESS =     0.0
 Etot   =       -69.8476  EKtot   =        29.1122  EPtot      =       -98.9598
 BOND   =         6.1542  ANGLE   =        17.6462  DIHED      =        33.6914
 1-4 NB =         9.5869  1-4 EEL =       121.9540  VDWAALS    =         2.0574
 EELEC  =      -290.0500  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.687062 -0.901273 -3.122573
| RE_POSITION Moving by  -0.051928  0.213157  0.131607
| RE_POSITION Moving by   0.702315  2.036824  0.145198
| RE_POSITION Moving by  -2.721533  0.608164  2.855186
| RE_POSITION Moving by  -1.076294 -2.519292  2.394306

 NSTEP =   685000   TIME(PS) =    1370.000  TEMP(K) =   291.20  PRESS =     0.0
 Etot   =       -73.4743  EKtot   =        26.6192  EPtot      =      -100.0935
 BOND   =         7.2345  ANGLE   =        17.7490  DIHED      =        30.6802
 1-4 NB =         5.9392  1-4 EEL =       121.2888  VDWAALS    =         2.1084
 EELEC  =      -285.0936  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.297639 -0.896014  0.855006
| RE_POSITION Moving by  -0.698327 -2.154057 -2.542625
| RE_POSITION Moving by   0.337699 -2.018693  0.235799
| RE_POSITION Moving by   0.350034 -1.186125 -0.627312
| RE_POSITION Moving by   1.230681 -1.129372  0.326295

 NSTEP =   690000   TIME(PS) =    1380.000  TEMP(K) =   321.67  PRESS =     0.0
 Etot   =       -76.0245  EKtot   =        29.4043  EPtot      =      -105.4287
 BOND   =         7.6153  ANGLE   =        12.8905  DIHED      =        30.6864
 1-4 NB =         5.3447  1-4 EEL =       119.1217  VDWAALS    =         3.2081
 EELEC  =      -284.2954  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.130258  0.927676 -1.123950
| RE_POSITION Moving by   1.874920  3.711975 -3.063590
| RE_POSITION Moving by   3.279825  0.577928 -2.977760
| RE_POSITION Moving by  -1.762410  0.149378  0.856483
| RE_POSITION Moving by  -2.363585  2.863660 -0.785369

 NSTEP =   695000   TIME(PS) =    1390.000  TEMP(K) =   337.45  PRESS =     0.0
 Etot   =       -69.2688  EKtot   =        30.8464  EPtot      =      -100.1152
 BOND   =         6.6802  ANGLE   =        19.4161  DIHED      =        29.6935
 1-4 NB =         6.9674  1-4 EEL =       127.0340  VDWAALS    =         0.4279
 EELEC  =      -290.3343  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.381657  0.267300  1.724689
| RE_POSITION Moving by  -0.230128  0.603493  0.271526
| RE_POSITION Moving by  -0.727747  1.790988 -1.020181
| RE_POSITION Moving by  -2.265497  1.029103  3.838505
| RE_POSITION Moving by  -0.085217  0.297578  2.730540

 NSTEP =   700000   TIME(PS) =    1400.000  TEMP(K) =   274.36  PRESS =     0.0
 Etot   =       -74.0661  EKtot   =        25.0793  EPtot      =       -99.1454
 BOND   =         6.9295  ANGLE   =        15.9630  DIHED      =        29.8455
 1-4 NB =        10.6860  1-4 EEL =       124.0803  VDWAALS    =         4.0139
 EELEC  =      -290.6636  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.606961 -0.174167  0.811760
| RE_POSITION Moving by  -0.097041  1.802986 -1.099621
| RE_POSITION Moving by   2.732753 -0.248287 -3.025351
| RE_POSITION Moving by   2.351862  1.872945 -1.153007
| RE_POSITION Moving by   0.955479  1.978738  1.878936

 NSTEP =   705000   TIME(PS) =    1410.000  TEMP(K) =   285.35  PRESS =     0.0
 Etot   =       -72.3831  EKtot   =        26.0836  EPtot      =       -98.4667
 BOND   =         3.3466  ANGLE   =        21.2936  DIHED      =        32.2731
 1-4 NB =         5.2484  1-4 EEL =       121.9781  VDWAALS    =         8.5459
 EELEC  =      -291.1525  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.914423  3.167439  2.463640
| RE_POSITION Moving by   0.067077 -0.289612 -1.599815
| RE_POSITION Moving by  -1.861731 -0.944348 -0.215884
| RE_POSITION Moving by  -0.583411 -0.000347 -1.088745
| RE_POSITION Moving by  -3.014613  1.365800 -0.101063

 NSTEP =   710000   TIME(PS) =    1420.000  TEMP(K) =   255.97  PRESS =     0.0
 Etot   =       -74.3951  EKtot   =        23.3982  EPtot      =       -97.7933
 BOND   =         7.3528  ANGLE   =        26.5465  DIHED      =        34.7475
 1-4 NB =         6.3737  1-4 EEL =       126.9591  VDWAALS    =        -1.7779
 EELEC  =      -297.9950  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.791602 -2.251799 -0.776458
| RE_POSITION Moving by  -0.054253 -1.678691  0.243773
| RE_POSITION Moving by   1.936761 -0.103112  0.671287
| RE_POSITION Moving by   1.778489 -0.037317  4.136606
| RE_POSITION Moving by   1.310266  1.664858  2.728388

 NSTEP =   715000   TIME(PS) =    1430.000  TEMP(K) =   235.69  PRESS =     0.0
 Etot   =       -81.3824  EKtot   =        21.5447  EPtot      =      -102.9271
 BOND   =         8.5444  ANGLE   =        15.2920  DIHED      =        31.2735
 1-4 NB =         7.2443  1-4 EEL =       123.0774  VDWAALS    =         2.0765
 EELEC  =      -290.4352  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.447298 -0.778781 -0.604794
| RE_POSITION Moving by   1.293750 -1.962567  0.180618
| RE_POSITION Moving by  -0.794431 -0.874739 -0.269268
| RE_POSITION Moving by  -0.589825 -1.035598 -0.639407
| RE_POSITION Moving by   1.466236 -4.150404  3.616702

 NSTEP =   720000   TIME(PS) =    1440.000  TEMP(K) =   278.24  PRESS =     0.0
 Etot   =       -76.3321  EKtot   =        25.4340  EPtot      =      -101.7661
 BOND   =         4.2428  ANGLE   =        16.6044  DIHED      =        33.9645
 1-4 NB =         6.4861  1-4 EEL =       127.1688  VDWAALS    =        -2.9559
 EELEC  =      -287.2768  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.313014  1.161685  1.210633
| RE_POSITION Moving by   4.332943  0.314105 -2.667436
| RE_POSITION Moving by   0.240710 -1.745618 -1.129377
| RE_POSITION Moving by  -1.623499 -0.145844  0.640071
| RE_POSITION Moving by   1.958805  0.453993  0.464202

 NSTEP =   725000   TIME(PS) =    1450.000  TEMP(K) =   239.13  PRESS =     0.0
 Etot   =       -73.3183  EKtot   =        21.8589  EPtot      =       -95.1773
 BOND   =         5.7809  ANGLE   =        21.2350  DIHED      =        35.4952
 1-4 NB =         7.7015  1-4 EEL =       125.6178  VDWAALS    =        -1.6317
 EELEC  =      -289.3760  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.430243  0.330593 -0.465306
| RE_POSITION Moving by  -3.290154 -1.017974  0.426112
| RE_POSITION Moving by  -0.044413  1.552921  1.411854
| RE_POSITION Moving by  -2.161945 -1.584114  2.016670
| RE_POSITION Moving by  -0.355972  2.227281 -1.135736

 NSTEP =   730000   TIME(PS) =    1460.000  TEMP(K) =   277.97  PRESS =     0.0
 Etot   =       -72.6980  EKtot   =        25.4096  EPtot      =       -98.1076
 BOND   =         4.5701  ANGLE   =        22.2149  DIHED      =        30.1747
 1-4 NB =         6.0930  1-4 EEL =       123.0577  VDWAALS    =        -1.0804
 EELEC  =      -283.1376  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.399891  0.378481 -1.652235
| RE_POSITION Moving by  -1.416485 -1.381013 -1.236939
| RE_POSITION Moving by  -0.379556 -1.145473 -0.316135
| RE_POSITION Moving by   0.633885  0.539576  1.088376
| RE_POSITION Moving by   0.315005  0.420326  3.292038

 NSTEP =   735000   TIME(PS) =    1470.000  TEMP(K) =   253.49  PRESS =     0.0
 Etot   =       -76.3461  EKtot   =        23.1713  EPtot      =       -99.5174
 BOND   =         3.9807  ANGLE   =        19.4240  DIHED      =        32.5889
 1-4 NB =         7.0760  1-4 EEL =       123.1665  VDWAALS    =         2.7822
 EELEC  =      -288.5356  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.660442  0.140529 -0.907411
| RE_POSITION Moving by   0.390826  0.810327  2.067698
| RE_POSITION Moving by  -3.007700  2.986037  0.408822
| RE_POSITION Moving by   1.026509 -1.329870 -1.511602
| RE_POSITION Moving by   2.326573 -1.351850 -0.632395

 NSTEP =   740000   TIME(PS) =    1480.000  TEMP(K) =   253.89  PRESS =     0.0
 Etot   =       -73.8348  EKtot   =        23.2087  EPtot      =       -97.0436
 BOND   =         9.6915  ANGLE   =        19.1808  DIHED      =        32.0553
 1-4 NB =         6.6791  1-4 EEL =       124.5853  VDWAALS    =         4.1930
 EELEC  =      -293.4285  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   2.016995  0.410127 -1.351131
| RE_POSITION Moving by   0.707010 -1.162161  1.638385
| RE_POSITION Moving by  -0.889664  2.313124  0.569302
| RE_POSITION Moving by  -1.405646 -0.433664  0.465717
| RE_POSITION Moving by  -1.629335  1.141189  2.606195

 NSTEP =   745000   TIME(PS) =    1490.000  TEMP(K) =   241.24  PRESS =     0.0
 Etot   =       -74.6135  EKtot   =        22.0520  EPtot      =       -96.6654
 BOND   =         5.6580  ANGLE   =        21.4583  DIHED      =        34.6548
 1-4 NB =         8.4403  1-4 EEL =       128.9168  VDWAALS    =        -3.0335
 EELEC  =      -292.7600  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.255607 -0.679277  0.585213
| RE_POSITION Moving by  -0.209158 -2.173472  0.982297
| RE_POSITION Moving by   0.448471 -0.521103  0.454755
| RE_POSITION Moving by   0.538793 -0.267962 -1.569902
| RE_POSITION Moving by   1.510124 -2.128834  0.155464

 NSTEP =   750000   TIME(PS) =    1500.000  TEMP(K) =   244.70  PRESS =     0.0
 Etot   =       -72.7933  EKtot   =        22.3686  EPtot      =       -95.1618
 BOND   =         5.9777  ANGLE   =        21.2283  DIHED      =        34.9063
 1-4 NB =         7.8450  1-4 EEL =       124.2909  VDWAALS    =        -2.6201
 EELEC  =      -286.7899  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.509102  1.236168 -1.217402
| RE_POSITION Moving by   2.507264  0.383011  1.527044
| RE_POSITION Moving by   1.636972  1.287456 -0.737677
| RE_POSITION Moving by   0.450570  1.739402  0.395315
| RE_POSITION Moving by  -1.732914  1.090798 -1.314028

 NSTEP =   755000   TIME(PS) =    1510.000  TEMP(K) =   405.68  PRESS =     0.0
 Etot   =       -63.5977  EKtot   =        37.0838  EPtot      =      -100.6815
 BOND   =         6.8877  ANGLE   =        15.1216  DIHED      =        32.9068
 1-4 NB =         5.4512  1-4 EEL =       125.8963  VDWAALS    =        -0.9194
 EELEC  =      -286.0258  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   5.046404 -0.627901  2.578078
| RE_POSITION Moving by   2.753728  1.649830  2.511911
| RE_POSITION Moving by   1.048567  0.253038 -0.084140
| RE_POSITION Moving by   0.502221 -0.590199  2.397296
| RE_POSITION Moving by   2.144397  2.115612 -0.332394

 NSTEP =   760000   TIME(PS) =    1520.000  TEMP(K) =   276.43  PRESS =     0.0
 Etot   =       -61.1489  EKtot   =        25.2690  EPtot      =       -86.4178
 BOND   =         6.3618  ANGLE   =        31.8473  DIHED      =        27.2599
 1-4 NB =         7.4906  1-4 EEL =       128.2403  VDWAALS    =         6.4442
 EELEC  =      -294.0618  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.792624  1.427197 -0.653094
| RE_POSITION Moving by  -0.788379 -0.899773 -1.620363
| RE_POSITION Moving by  -1.645898 -0.208719  0.691829
| RE_POSITION Moving by  -0.895552  1.983085  0.313711
| RE_POSITION Moving by   0.514348  1.714054  2.522491

 NSTEP =   765000   TIME(PS) =    1530.000  TEMP(K) =   307.70  PRESS =     0.0
 Etot   =       -74.0747  EKtot   =        28.1274  EPtot      =      -102.2021
 BOND   =         4.0751  ANGLE   =        17.7497  DIHED      =        35.9051
 1-4 NB =         6.8400  1-4 EEL =       124.2803  VDWAALS    =         1.5608
 EELEC  =      -292.6132  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.179550 -2.319148  2.361207
| RE_POSITION Moving by   0.754284 -1.581965  0.674246
| RE_POSITION Moving by  -0.504831 -0.690485 -0.532907
| RE_POSITION Moving by  -0.849951 -0.190746 -1.766801
| RE_POSITION Moving by  -0.031095 -3.229087  1.600363

 NSTEP =   770000   TIME(PS) =    1540.000  TEMP(K) =   289.34  PRESS =     0.0
 Etot   =       -72.7203  EKtot   =        26.4490  EPtot      =       -99.1693
 BOND   =         5.9226  ANGLE   =        17.1456  DIHED      =        29.4370
 1-4 NB =         7.2377  1-4 EEL =       126.5373  VDWAALS    =        -4.3826
 EELEC  =      -281.0668  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.556203 -1.573606 -1.307966
| RE_POSITION Moving by  -2.831897  0.055112  1.516098
| RE_POSITION Moving by   0.566614  0.806818  0.458141
| RE_POSITION Moving by  -0.659592 -0.561520  1.295499
| RE_POSITION Moving by   1.672580 -3.372226  0.741009

 NSTEP =   775000   TIME(PS) =    1550.000  TEMP(K) =   372.00  PRESS =     0.0
 Etot   =       -66.3501  EKtot   =        34.0049  EPtot      =      -100.3550
 BOND   =         6.1805  ANGLE   =        18.8398  DIHED      =        34.2287
 1-4 NB =         6.7618  1-4 EEL =       113.0412  VDWAALS    =         0.6123
 EELEC  =      -280.0193  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -3.180764  3.478520 -0.198955
| RE_POSITION Moving by  -1.060054  2.118367  0.530539
| RE_POSITION Moving by   0.431786  1.865510  1.300200
| RE_POSITION Moving by   0.109611 -2.501720  2.801780
| RE_POSITION Moving by  -0.278136  0.702161  1.707085

 NSTEP =   780000   TIME(PS) =    1560.000  TEMP(K) =   256.12  PRESS =     0.0
 Etot   =       -75.8916  EKtot   =        23.4121  EPtot      =       -99.3037
 BOND   =         4.2243  ANGLE   =        20.5393  DIHED      =        30.8877
 1-4 NB =         7.1451  1-4 EEL =       121.7411  VDWAALS    =         1.1765
 EELEC  =      -285.0175  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -4.133349 -1.858090  1.190176
| RE_POSITION Moving by  -1.982797 -1.032974 -0.680057
| RE_POSITION Moving by   0.629392  1.044210  0.545202
| RE_POSITION Moving by   1.201736  0.065009  2.475783
| RE_POSITION Moving by   0.927872 -0.416557  1.452608

 NSTEP =   785000   TIME(PS) =    1570.000  TEMP(K) =   315.66  PRESS =     0.0
 Etot   =       -71.0906  EKtot   =        28.8546  EPtot      =       -99.9452
 BOND   =        12.7874  ANGLE   =        16.4014  DIHED      =        34.0754
 1-4 NB =         3.9783  1-4 EEL =       112.7932  VDWAALS    =         0.3551
 EELEC  =      -280.3362  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.699681 -0.439017 -0.956891
| RE_POSITION Moving by  -1.263734 -2.632404 -0.684675
| RE_POSITION Moving by   1.292194  0.262311 -2.609971
| RE_POSITION Moving by  -1.963090 -1.018606 -1.094557
| RE_POSITION Moving by  -0.653873 -0.255602  0.167887

 NSTEP =   790000   TIME(PS) =    1580.000  TEMP(K) =   260.88  PRESS =     0.0
 Etot   =       -75.4465  EKtot   =        23.8473  EPtot      =       -99.2938
 BOND   =         8.0488  ANGLE   =        17.5427  DIHED      =        34.2542
 1-4 NB =         6.3393  1-4 EEL =       127.9040  VDWAALS    =         3.4910
 EELEC  =      -296.8738  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -2.364561  1.286667 -0.884291
| RE_POSITION Moving by  -0.155713 -0.473919 -0.065682
| RE_POSITION Moving by   1.304578  1.276778  1.090870
| RE_POSITION Moving by   2.195895 -2.432517 -0.461914
| RE_POSITION Moving by  -1.786107  0.799035  2.709976

 NSTEP =   795000   TIME(PS) =    1590.000  TEMP(K) =   315.57  PRESS =     0.0
 Etot   =       -73.7186  EKtot   =        28.8466  EPtot      =      -102.5652
 BOND   =         5.2470  ANGLE   =        18.9653  DIHED      =        31.1645
 1-4 NB =         4.9921  1-4 EEL =       122.2426  VDWAALS    =         4.3993
 EELEC  =      -289.5759  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.369005 -1.188456  0.975704
| RE_POSITION Moving by  -2.062614 -0.356454 -2.480248
| RE_POSITION Moving by   2.064645  0.241139 -2.438132
| RE_POSITION Moving by   1.165896  0.215092 -2.001777
| RE_POSITION Moving by   1.761971 -0.247357 -0.638834

 NSTEP =   800000   TIME(PS) =    1600.000  TEMP(K) =   351.67  PRESS =     0.0
 Etot   =       -68.9244  EKtot   =        32.1466  EPtot      =      -101.0710
 BOND   =         6.6549  ANGLE   =        17.7774  DIHED      =        29.8499
 1-4 NB =         5.6962  1-4 EEL =       119.4085  VDWAALS    =         2.4227
 EELEC  =      -282.8807  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.247867 -0.811281 -0.536301
| RE_POSITION Moving by  -0.639177 -2.572869 -2.576022
| RE_POSITION Moving by   1.356158  1.410487 -0.660975
| RE_POSITION Moving by  -1.927077  0.444739 -1.966261
| RE_POSITION Moving by   2.708226 -0.828432 -0.381501

 NSTEP =   805000   TIME(PS) =    1610.000  TEMP(K) =   225.33  PRESS =     0.0
 Etot   =       -73.0896  EKtot   =        20.5972  EPtot      =       -93.6868
 BOND   =         7.1065  ANGLE   =        22.9144  DIHED      =        29.0539
 1-4 NB =         7.1259  1-4 EEL =       122.8502  VDWAALS    =         4.0761
 EELEC  =      -286.8139  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -2.343567  1.051303 -0.187654
| RE_POSITION Moving by   1.847107  1.094364 -0.225740
| RE_POSITION Moving by   0.634332  1.140730 -1.076719
| RE_POSITION Moving by   1.837760 -0.363567 -1.220307
| RE_POSITION Moving by  -0.998722 -2.385796 -0.137562

 NSTEP =   810000   TIME(PS) =    1620.000  TEMP(K) =   343.65  PRESS =     0.0
 Etot   =       -65.6453  EKtot   =        31.4133  EPtot      =       -97.0586
 BOND   =         8.6062  ANGLE   =        18.1342  DIHED      =        35.4102
 1-4 NB =         4.5745  1-4 EEL =       118.1719  VDWAALS    =        -2.8923
 EELEC  =      -279.0633  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.279801  1.165238 -1.061794
| RE_POSITION Moving by   0.304895  1.171169  0.876202
| RE_POSITION Moving by  -0.941900 -0.685369  2.386717
| RE_POSITION Moving by  -0.009667 -0.166566  0.902809
| RE_POSITION Moving by  -0.819234 -0.953682 -2.653739

 NSTEP =   815000   TIME(PS) =    1630.000  TEMP(K) =   340.92  PRESS =     0.0
 Etot   =       -67.8589  EKtot   =        31.1638  EPtot      =       -99.0226
 BOND   =         3.7984  ANGLE   =        19.7752  DIHED      =        35.4803
 1-4 NB =         7.2134  1-4 EEL =       115.3984  VDWAALS    =         3.8812
 EELEC  =      -284.5694  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.348132 -1.088146 -0.344346
| RE_POSITION Moving by   1.174215 -3.014163 -0.312243
| RE_POSITION Moving by   1.510501 -0.983542 -0.068725
| RE_POSITION Moving by  -1.846598  0.227096 -1.228799
| RE_POSITION Moving by  -2.052183  0.257455  1.225451

 NSTEP =   820000   TIME(PS) =    1640.000  TEMP(K) =   389.04  PRESS =     0.0
 Etot   =       -66.2085  EKtot   =        35.5627  EPtot      =      -101.7712
 BOND   =         5.1682  ANGLE   =        15.4161  DIHED      =        32.0669
 1-4 NB =         6.3089  1-4 EEL =       124.8710  VDWAALS    =         5.6126
 EELEC  =      -291.2150  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.958870 -3.191133 -0.846280
| RE_POSITION Moving by   1.232151  0.387767 -3.140233
| RE_POSITION Moving by  -0.059755 -0.005642 -0.802912
| RE_POSITION Moving by  -0.667183  0.233074  0.476651
| RE_POSITION Moving by   0.361866  3.495481  0.473718

 NSTEP =   825000   TIME(PS) =    1650.000  TEMP(K) =   332.13  PRESS =     0.0
 Etot   =       -69.1014  EKtot   =        30.3602  EPtot      =       -99.4616
 BOND   =         3.7116  ANGLE   =        21.1299  DIHED      =        34.8964
 1-4 NB =         6.9400  1-4 EEL =       122.2294  VDWAALS    =        -2.1631
 EELEC  =      -286.2057  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.074325  0.484728  1.738421
| RE_POSITION Moving by  -0.330255  1.359259  0.765235
| RE_POSITION Moving by  -1.455218 -0.579935  1.168190
| RE_POSITION Moving by   0.238265 -2.130414  1.564685
| RE_POSITION Moving by   2.099070 -1.025391  1.132350

 NSTEP =   830000   TIME(PS) =    1660.000  TEMP(K) =   264.57  PRESS =     0.0
 Etot   =       -70.9007  EKtot   =        24.1846  EPtot      =       -95.0853
 BOND   =         6.1338  ANGLE   =        23.4252  DIHED      =        32.5388
 1-4 NB =         5.3964  1-4 EEL =       121.6317  VDWAALS    =         0.4087
 EELEC  =      -284.6200  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.432675  0.838368  0.810932
| RE_POSITION Moving by   0.515630 -0.216827 -0.767706
| RE_POSITION Moving by  -2.089798  1.520187 -0.417355
| RE_POSITION Moving by   0.237856  0.120253  1.775357
| RE_POSITION Moving by   4.595694  0.693523 -2.796574

 NSTEP =   835000   TIME(PS) =    1670.000  TEMP(K) =   318.44  PRESS =     0.0
 Etot   =       -69.2238  EKtot   =        29.1093  EPtot      =       -98.3331
 BOND   =         9.8753  ANGLE   =        19.4425  DIHED      =        31.4888
 1-4 NB =         4.5838  1-4 EEL =       119.9423  VDWAALS    =        -2.2254
 EELEC  =      -281.4404  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   3.293515  1.542861 -1.719143
| RE_POSITION Moving by   1.129088  1.110845  1.561643
| RE_POSITION Moving by  -0.023723  2.783281  1.327040
| RE_POSITION Moving by   0.523309  1.127920  1.101115
| RE_POSITION Moving by  -2.082361 -1.070484 -0.240467

 NSTEP =   840000   TIME(PS) =    1680.000  TEMP(K) =   259.66  PRESS =     0.0
 Etot   =       -74.5687  EKtot   =        23.7357  EPtot      =       -98.3044
 BOND   =         6.5810  ANGLE   =        18.0377  DIHED      =        35.5081
 1-4 NB =         6.7877  1-4 EEL =       120.9539  VDWAALS    =         0.1066
 EELEC  =      -286.2794  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -2.899318 -0.778082  2.554638
| RE_POSITION Moving by  -2.728191 -1.511561  0.416048
| RE_POSITION Moving by   1.608523  0.105360 -2.221000
| RE_POSITION Moving by  -0.772106 -0.971110  2.936032
| RE_POSITION Moving by  -0.082016 -0.449067  2.344111

 NSTEP =   845000   TIME(PS) =    1690.000  TEMP(K) =   342.70  PRESS =     0.0
 Etot   =       -73.6568  EKtot   =        31.3268  EPtot      =      -104.9837
 BOND   =         4.1953  ANGLE   =        15.3644  DIHED      =        32.0155
 1-4 NB =         5.5188  1-4 EEL =       125.2396  VDWAALS    =         1.3215
 EELEC  =      -288.6388  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.984194  0.203853 -3.148192
| RE_POSITION Moving by  -0.884994  1.155143 -1.978995
| RE_POSITION Moving by   1.643792 -0.908536 -0.130209
| RE_POSITION Moving by  -2.474090 -1.299109  0.140410
| RE_POSITION Moving by   0.473361 -2.825112 -2.370162

 NSTEP =   850000   TIME(PS) =    1700.000  TEMP(K) =   327.43  PRESS =     0.0
 Etot   =       -70.7543  EKtot   =        29.9309  EPtot      =      -100.6851
 BOND   =         4.4900  ANGLE   =        17.2417  DIHED      =        31.3746
 1-4 NB =         8.1771  1-4 EEL =       122.9117  VDWAALS    =         7.2270
 EELEC  =      -292.1072  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.546201 -0.139630 -0.639470
| RE_POSITION Moving by  -0.761220 -0.406185  0.658599
| RE_POSITION Moving by   0.272461 -1.122082 -1.703261
| RE_POSITION Moving by  -1.797278 -1.223226 -2.022879
| RE_POSITION Moving by  -2.388768  1.404690  0.063986

 NSTEP =   855000   TIME(PS) =    1710.000  TEMP(K) =   214.56  PRESS =     0.0
 Etot   =       -76.7316  EKtot   =        19.6131  EPtot      =       -96.3447
 BOND   =         9.7244  ANGLE   =        17.9064  DIHED      =        32.1419
 1-4 NB =         5.9454  1-4 EEL =       125.1587  VDWAALS    =        -3.7075
 EELEC  =      -283.5141  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.354052  0.031604 -2.065704
| RE_POSITION Moving by  -0.518563  1.504446 -1.803187
| RE_POSITION Moving by  -1.318507  0.985332 -0.633693
| RE_POSITION Moving by  -2.151700  1.351759 -3.543492
| RE_POSITION Moving by  -1.241230  0.936045 -0.944797

 NSTEP =   860000   TIME(PS) =    1720.000  TEMP(K) =   292.49  PRESS =     0.0
 Etot   =       -80.0926  EKtot   =        26.7369  EPtot      =      -106.8295
 BOND   =         5.5222  ANGLE   =        14.8567  DIHED      =        33.2612
 1-4 NB =         5.1209  1-4 EEL =       115.5592  VDWAALS    =         2.3446
 EELEC  =      -283.4944  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   3.365969  0.092077  2.012942
| RE_POSITION Moving by  -0.266286  0.074273  1.609409
| RE_POSITION Moving by   1.040979 -0.518926  0.839442
| RE_POSITION Moving by   3.099592  1.754827  0.355657
| RE_POSITION Moving by   1.003176  1.240262  1.027808

 NSTEP =   865000   TIME(PS) =    1730.000  TEMP(K) =   275.11  PRESS =     0.0
 Etot   =       -74.8273  EKtot   =        25.1478  EPtot      =       -99.9751
 BOND   =         6.6780  ANGLE   =        18.9971  DIHED      =        33.9463
 1-4 NB =         5.2839  1-4 EEL =       119.7852  VDWAALS    =         8.3343
 EELEC  =      -292.9999  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.828879  2.244839  2.084393
| RE_POSITION Moving by   0.895980  1.726281  3.472227
| RE_POSITION Moving by   0.514097  3.242444  2.722046
| RE_POSITION Moving by   1.718832  3.120820  1.053712
| RE_POSITION Moving by  -2.997521  1.050597  1.241956

 NSTEP =   870000   TIME(PS) =    1740.000  TEMP(K) =   327.20  PRESS =     0.0
 Etot   =       -70.3940  EKtot   =        29.9097  EPtot      =      -100.3037
 BOND   =         5.3529  ANGLE   =        15.5936  DIHED      =        35.7383
 1-4 NB =         8.4306  1-4 EEL =       131.2661  VDWAALS    =        -0.3616
 EELEC  =      -296.3235  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -2.423390  1.557325  0.636128
| RE_POSITION Moving by  -3.242717 -1.505766  1.636382
| RE_POSITION Moving by  -1.864202 -2.462061 -0.167849
| RE_POSITION Moving by   0.977291  1.755484  0.293463
| RE_POSITION Moving by   0.581303  0.653600 -2.688354

 NSTEP =   875000   TIME(PS) =    1750.000  TEMP(K) =   227.26  PRESS =     0.0
 Etot   =       -83.0005  EKtot   =        20.7743  EPtot      =      -103.7748
 BOND   =         4.7286  ANGLE   =        16.2684  DIHED      =        31.7157
 1-4 NB =         8.6244  1-4 EEL =       126.0832  VDWAALS    =        -0.8500
 EELEC  =      -290.3451  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.250134 -0.401373 -0.580623
| RE_POSITION Moving by  -1.280060 -0.329641  2.075687
| RE_POSITION Moving by  -0.888518 -1.861071  0.164385
| RE_POSITION Moving by  -0.420090 -0.146452  0.012697
| RE_POSITION Moving by   1.891508 -0.004838 -0.868247

 NSTEP =   880000   TIME(PS) =    1760.000  TEMP(K) =   367.58  PRESS =     0.0
 Etot   =       -65.7433  EKtot   =        33.6009  EPtot      =       -99.3443
 BOND   =         8.8105  ANGLE   =        19.5531  DIHED      =        32.9834
 1-4 NB =         5.1916  1-4 EEL =       115.0424  VDWAALS    =         0.0019
 EELEC  =      -280.9271  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -2.652760  2.775851 -0.004238
| RE_POSITION Moving by   2.042290  1.905787 -0.750510
| RE_POSITION Moving by  -0.200130  3.720913  0.324331
| RE_POSITION Moving by  -0.427865 -1.443121 -0.082100
| RE_POSITION Moving by   1.799779  0.802963 -1.080626

 NSTEP =   885000   TIME(PS) =    1770.000  TEMP(K) =   255.27  PRESS =     0.0
 Etot   =       -71.1357  EKtot   =        23.3344  EPtot      =       -94.4701
 BOND   =        10.8666  ANGLE   =        17.6989  DIHED      =        34.1480
 1-4 NB =         6.1689  1-4 EEL =       126.6501  VDWAALS    =        -0.7421
 EELEC  =      -289.2606  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.138513 -1.034389  0.364557
| RE_POSITION Moving by   1.962127  1.453950  0.432455
| RE_POSITION Moving by  -0.115759 -0.702478 -1.033623
| RE_POSITION Moving by  -1.377474  0.524234 -1.843332
| RE_POSITION Moving by  -0.915991  0.368686 -2.033214

 NSTEP =   890000   TIME(PS) =    1780.000  TEMP(K) =   336.65  PRESS =     0.0
 Etot   =       -71.4462  EKtot   =        30.7734  EPtot      =      -102.2196
 BOND   =         5.6035  ANGLE   =        22.2674  DIHED      =        31.9606
 1-4 NB =         6.7456  1-4 EEL =       123.2530  VDWAALS    =        -0.7313
 EELEC  =      -291.3182  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.147407  0.742417 -0.515000
| RE_POSITION Moving by  -0.243476 -1.237183  0.205275
| RE_POSITION Moving by  -0.904381 -0.237955 -0.576324
| RE_POSITION Moving by   0.128972  0.973601  1.594032
| RE_POSITION Moving by   1.949857  1.401926  1.252538

 NSTEP =   895000   TIME(PS) =    1790.000  TEMP(K) =   286.94  PRESS =     0.0
 Etot   =       -67.1570  EKtot   =        26.2296  EPtot      =       -93.3866
 BOND   =         3.8082  ANGLE   =        25.4248  DIHED      =        35.7775
 1-4 NB =         7.3766  1-4 EEL =       122.1632  VDWAALS    =        -1.9145
 EELEC  =      -286.0224  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.254258  2.478795  1.735777
| RE_POSITION Moving by  -1.476008  1.619991  0.390849
| RE_POSITION Moving by  -0.684491  1.097264  1.177877
| RE_POSITION Moving by  -1.209922 -0.762377 -1.489243
| RE_POSITION Moving by  -0.161816  1.819243  0.115986

 NSTEP =   900000   TIME(PS) =    1800.000  TEMP(K) =   313.13  PRESS =     0.0
 Etot   =       -73.4081  EKtot   =        28.6237  EPtot      =      -102.0318
 BOND   =         7.0865  ANGLE   =        12.1748  DIHED      =        29.5316
 1-4 NB =         6.5037  1-4 EEL =       120.2567  VDWAALS    =         4.5427
 EELEC  =      -282.1278  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.012299  1.088832 -1.883882
| RE_POSITION Moving by   2.404961  1.645255 -0.115062
| RE_POSITION Moving by   2.330155 -0.399516 -0.445219
| RE_POSITION Moving by   0.919766 -1.028251  0.403023
| RE_POSITION Moving by  -2.720264 -1.333641  0.270369

 NSTEP =   905000   TIME(PS) =    1810.000  TEMP(K) =   323.51  PRESS =     0.0
 Etot   =       -70.0723  EKtot   =        29.5722  EPtot      =       -99.6445
 BOND   =         4.9310  ANGLE   =        22.8946  DIHED      =        31.6406
 1-4 NB =         5.4719  1-4 EEL =       123.9156  VDWAALS    =         0.5616
 EELEC  =      -289.0598  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -2.447801 -2.291692  1.588299
| RE_POSITION Moving by   0.180238 -1.084268 -0.236942
| RE_POSITION Moving by   0.344776  0.447414 -0.938319
| RE_POSITION Moving by  -1.815851  0.957440  0.295066
| RE_POSITION Moving by  -3.000968 -1.535878 -1.473351

 NSTEP =   910000   TIME(PS) =    1820.000  TEMP(K) =   252.19  PRESS =     0.0
 Etot   =       -66.0874  EKtot   =        23.0532  EPtot      =       -89.1405
 BOND   =         7.9253  ANGLE   =        23.1917  DIHED      =        38.6061
 1-4 NB =         5.5396  1-4 EEL =       127.7802  VDWAALS    =         3.8099
 EELEC  =      -295.9933  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.814297 -1.949811 -1.134639
| RE_POSITION Moving by  -1.156658 -2.222794 -2.008609
| RE_POSITION Moving by  -1.710942 -2.098606  0.946072
| RE_POSITION Moving by   1.280782  1.946150  1.250067
| RE_POSITION Moving by  -1.784343  0.727068 -1.000992

 NSTEP =   915000   TIME(PS) =    1830.000  TEMP(K) =   202.30  PRESS =     0.0
 Etot   =       -80.6568  EKtot   =        18.4925  EPtot      =       -99.1494
 BOND   =         6.7673  ANGLE   =        13.8778  DIHED      =        33.3455
 1-4 NB =         7.4777  1-4 EEL =       127.8464  VDWAALS    =         2.8848
 EELEC  =      -291.3488  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.540532  0.068515  1.390413
| RE_POSITION Moving by  -1.149567 -0.237716  0.300789
| RE_POSITION Moving by  -1.636760  2.044773 -3.213526
| RE_POSITION Moving by  -1.805216  2.135646 -0.131639
| RE_POSITION Moving by   2.243908  1.335016 -0.091748

 NSTEP =   920000   TIME(PS) =    1840.000  TEMP(K) =   288.86  PRESS =     0.0
 Etot   =       -74.6422  EKtot   =        26.4053  EPtot      =      -101.0474
 BOND   =         6.1803  ANGLE   =        20.5807  DIHED      =        33.8498
 1-4 NB =         5.5636  1-4 EEL =       122.5522  VDWAALS    =         3.4125
 EELEC  =      -293.1866  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.774593  0.817602  1.070571
| RE_POSITION Moving by   0.780686  1.232155  0.396429
| RE_POSITION Moving by   1.747411 -1.931494 -0.209843
| RE_POSITION Moving by   1.077774 -1.808976 -1.386825
| RE_POSITION Moving by   0.227311 -2.392643  1.573212

 NSTEP =   925000   TIME(PS) =    1850.000  TEMP(K) =   334.48  PRESS =     0.0
 Etot   =       -67.3172  EKtot   =        30.5755  EPtot      =       -97.8927
 BOND   =         5.9976  ANGLE   =        19.1171  DIHED      =        31.9493
 1-4 NB =         9.8317  1-4 EEL =       129.8991  VDWAALS    =         1.2775
 EELEC  =      -295.9651  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.038205  1.050395  2.604163
| RE_POSITION Moving by  -0.416452  2.165672  0.609582
| RE_POSITION Moving by  -0.227602 -0.681902 -2.723684
| RE_POSITION Moving by  -3.383201 -1.321258 -2.360606
| RE_POSITION Moving by   2.486640 -2.498141 -1.894445

 NSTEP =   930000   TIME(PS) =    1860.000  TEMP(K) =   274.99  PRESS =     0.0
 Etot   =       -71.6672  EKtot   =        25.1372  EPtot      =       -96.8044
 BOND   =        11.2164  ANGLE   =        16.8579  DIHED      =        33.8433
 1-4 NB =         4.7323  1-4 EEL =       118.7640  VDWAALS    =        -2.6589
 EELEC  =      -279.5595  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.419184  1.303544 -2.398229
| RE_POSITION Moving by   1.440965  1.183865 -2.380001
| RE_POSITION Moving by   0.321860 -0.012609 -1.984121
| RE_POSITION Moving by  -0.372533  0.232857 -0.959916
| RE_POSITION Moving by   1.987814  0.474278  0.103235

 NSTEP =   935000   TIME(PS) =    1870.000  TEMP(K) =   359.06  PRESS =     0.0
 Etot   =       -66.2344  EKtot   =        32.8221  EPtot      =       -99.0565
 BOND   =         5.7396  ANGLE   =        17.7143  DIHED      =        34.7429
 1-4 NB =         7.2652  1-4 EEL =       124.1927  VDWAALS    =         6.7309
 EELEC  =      -295.4421  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.685228  1.329909  2.273562
| RE_POSITION Moving by  -1.027904 -0.920395  1.288612
| RE_POSITION Moving by  -1.560386  1.088034 -0.990933
| RE_POSITION Moving by  -1.710394  1.306259  0.524143
| RE_POSITION Moving by   0.023194  0.794388 -0.174988

 NSTEP =   940000   TIME(PS) =    1880.000  TEMP(K) =   272.40  PRESS =     0.0
 Etot   =       -72.9592  EKtot   =        24.9007  EPtot      =       -97.8599
 BOND   =         8.2286  ANGLE   =        20.7633  DIHED      =        33.2769
 1-4 NB =         6.7756  1-4 EEL =       130.2046  VDWAALS    =         0.2610
 EELEC  =      -297.3698  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.278663  1.483154  2.312852
| RE_POSITION Moving by   0.537143 -0.825131  2.379860
| RE_POSITION Moving by   1.272862 -1.295745  0.467633
| RE_POSITION Moving by   0.840054 -3.733861  0.174397
| RE_POSITION Moving by   1.296853 -0.777539  1.112988

 NSTEP =   945000   TIME(PS) =    1890.000  TEMP(K) =   275.25  PRESS =     0.0
 Etot   =       -76.1661  EKtot   =        25.1605  EPtot      =      -101.3266
 BOND   =         5.5281  ANGLE   =        16.7015  DIHED      =        31.5991
 1-4 NB =         6.5021  1-4 EEL =       124.2907  VDWAALS    =        -1.7803
 EELEC  =      -284.1678  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.118375  0.637208  0.620072
| RE_POSITION Moving by  -1.664816  1.414896  1.341155
| RE_POSITION Moving by  -0.630111  0.945184  1.157412
| RE_POSITION Moving by  -2.559428 -0.812105 -1.236225
| RE_POSITION Moving by  -0.809729 -0.417135 -1.475291

 NSTEP =   950000   TIME(PS) =    1900.000  TEMP(K) =   271.12  PRESS =     0.0
 Etot   =       -79.5390  EKtot   =        24.7836  EPtot      =      -104.3226
 BOND   =         6.5711  ANGLE   =        18.6834  DIHED      =        32.6152
 1-4 NB =         4.7121  1-4 EEL =       120.2064  VDWAALS    =         3.9250
 EELEC  =      -291.0358  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -4.076686 -1.519900 -2.436925
| RE_POSITION Moving by  -0.249473 -0.226356  0.953450
| RE_POSITION Moving by   0.685634  0.272337 -0.135013
| RE_POSITION Moving by   2.782376 -1.157413  1.624630
| RE_POSITION Moving by   2.479835  0.271239 -0.581853

 NSTEP =   955000   TIME(PS) =    1910.000  TEMP(K) =   289.25  PRESS =     0.0
 Etot   =       -71.4510  EKtot   =        26.4409  EPtot      =       -97.8919
 BOND   =         2.3820  ANGLE   =        21.7410  DIHED      =        33.8880
 1-4 NB =         6.4810  1-4 EEL =       128.6198  VDWAALS    =         2.0115
 EELEC  =      -293.0152  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   0.497969  0.527404  0.044744
| RE_POSITION Moving by  -2.069004 -0.669879 -0.938914
| RE_POSITION Moving by  -1.872992  0.729469 -0.315107
| RE_POSITION Moving by  -0.630626  0.461071  2.538178
| RE_POSITION Moving by  -0.626030  0.541234 -1.905172

 NSTEP =   960000   TIME(PS) =    1920.000  TEMP(K) =   376.63  PRESS =     0.0
 Etot   =       -69.4539  EKtot   =        34.4282  EPtot      =      -103.8821
 BOND   =         3.3040  ANGLE   =        16.4126  DIHED      =        28.3182
 1-4 NB =         8.2825  1-4 EEL =       123.2648  VDWAALS    =        -0.6792
 EELEC  =      -282.7851  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.146392  2.809843 -0.987445
| RE_POSITION Moving by  -0.667500  0.657573 -1.354474
| RE_POSITION Moving by  -0.129732  0.467203  1.516070
| RE_POSITION Moving by  -1.193941  1.245167  0.440764
| RE_POSITION Moving by  -0.045220  1.316265 -1.997770

 NSTEP =   965000   TIME(PS) =    1930.000  TEMP(K) =   362.06  PRESS =     0.0
 Etot   =       -63.7061  EKtot   =        33.0961  EPtot      =       -96.8022
 BOND   =         7.8559  ANGLE   =        16.8339  DIHED      =        31.1972
 1-4 NB =         7.1793  1-4 EEL =       116.2684  VDWAALS    =        -2.0737
 EELEC  =      -274.0632  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   2.831213  0.174798 -2.000710
| RE_POSITION Moving by   0.665733  1.449925 -1.682646
| RE_POSITION Moving by   0.185185  2.394433  0.246980
| RE_POSITION Moving by   1.223360  2.057847 -0.243513
| RE_POSITION Moving by   1.274371  1.873001 -0.819768

 NSTEP =   970000   TIME(PS) =    1940.000  TEMP(K) =   340.73  PRESS =     0.0
 Etot   =       -67.0908  EKtot   =        31.1463  EPtot      =       -98.2371
 BOND   =        11.2532  ANGLE   =        17.7084  DIHED      =        31.5885
 1-4 NB =         4.1075  1-4 EEL =       120.1592  VDWAALS    =         0.9847
 EELEC  =      -284.0386  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.128184  0.423073 -2.580785
| RE_POSITION Moving by  -0.474517  2.559442 -0.062085
| RE_POSITION Moving by  -0.668757 -0.658782 -2.117023
| RE_POSITION Moving by   0.204734  1.376064 -1.871923
| RE_POSITION Moving by  -1.403587 -1.709613 -1.535483

 NSTEP =   975000   TIME(PS) =    1950.000  TEMP(K) =   274.88  PRESS =     0.0
 Etot   =       -71.1390  EKtot   =        25.1270  EPtot      =       -96.2660
 BOND   =         7.5583  ANGLE   =        20.0336  DIHED      =        31.7419
 1-4 NB =         5.2023  1-4 EEL =       126.6745  VDWAALS    =        -1.6715
 EELEC  =      -285.8051  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.106459 -0.644673 -2.000911
| RE_POSITION Moving by  -1.314329  0.735367  0.982856
| RE_POSITION Moving by  -2.619826  0.998137 -1.735939
| RE_POSITION Moving by   0.121650  0.173650 -0.718344
| RE_POSITION Moving by   1.043256 -2.033467 -0.877490

 NSTEP =   980000   TIME(PS) =    1960.000  TEMP(K) =   298.34  PRESS =     0.0
 Etot   =       -81.7090  EKtot   =        27.2715  EPtot      =      -108.9804
 BOND   =         4.6677  ANGLE   =        11.1879  DIHED      =        32.8056
 1-4 NB =         6.5600  1-4 EEL =       114.8731  VDWAALS    =         0.6357
 EELEC  =      -279.7104  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   1.873690  0.144907 -1.284561
| RE_POSITION Moving by   0.846352  2.368504 -1.600125
| RE_POSITION Moving by   2.922682 -1.430456 -4.718460
| RE_POSITION Moving by   0.747985 -1.858603 -1.050543
| RE_POSITION Moving by  -0.061958 -2.133491  1.514057

 NSTEP =   985000   TIME(PS) =    1970.000  TEMP(K) =   302.53  PRESS =     0.0
 Etot   =       -77.3343  EKtot   =        27.6549  EPtot      =      -104.9891
 BOND   =         4.8090  ANGLE   =        15.5129  DIHED      =        32.5047
 1-4 NB =         5.6492  1-4 EEL =       120.9418  VDWAALS    =         1.1596
 EELEC  =      -285.5664  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -1.906009  0.791755  1.537054
| RE_POSITION Moving by   1.114417  1.184139 -2.097846
| RE_POSITION Moving by   0.026064 -0.711141  1.473394
| RE_POSITION Moving by  -1.492708 -0.183691 -0.596118
| RE_POSITION Moving by   0.032890 -1.437864 -0.047613

 NSTEP =   990000   TIME(PS) =    1980.000  TEMP(K) =   412.41  PRESS =     0.0
 Etot   =       -50.9162  EKtot   =        37.6983  EPtot      =       -88.6146
 BOND   =         8.2672  ANGLE   =        21.6205  DIHED      =        32.5373
 1-4 NB =         4.8356  1-4 EEL =       122.3547  VDWAALS    =         4.9212
 EELEC  =      -283.1510  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by  -0.221637 -0.273561  1.025786
| RE_POSITION Moving by   0.890491 -1.032208 -0.105519
| RE_POSITION Moving by  -0.556803 -0.224785 -2.985056
| RE_POSITION Moving by  -0.127582  1.638445 -1.943806
| RE_POSITION Moving by   0.852961  2.119373 -1.615337

 NSTEP =   995000   TIME(PS) =    1990.000  TEMP(K) =   287.58  PRESS =     0.0
 Etot   =       -74.4903  EKtot   =        26.2880  EPtot      =      -100.7783
 BOND   =         8.3057  ANGLE   =        17.5258  DIHED      =        31.9084
 1-4 NB =         5.7449  1-4 EEL =       125.3439  VDWAALS    =         1.8795
 EELEC  =      -291.4864  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------

| RE_POSITION Moving by   2.958649  3.456580  1.361212
| RE_POSITION Moving by  -1.811418 -1.097660  3.075394
| RE_POSITION Moving by  -0.756536 -1.162280  0.346335
| RE_POSITION Moving by  -0.262945  0.218170  0.729607
| RE_POSITION Moving by  -0.779562 -1.016969  1.718545

 NSTEP =  1000000   TIME(PS) =    2000.000  TEMP(K) =   289.97  PRESS =     0.0
 Etot   =       -77.0063  EKtot   =        26.5062  EPtot      =      -103.5125
 BOND   =         6.5484  ANGLE   =        12.1652  DIHED      =        31.7537
 1-4 NB =         8.2627  1-4 EEL =       123.6614  VDWAALS    =         0.2339
 EELEC  =      -286.1377  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------


      A V E R A G E S   O V E R 1000000 S T E P S


 NSTEP =  1000000   TIME(PS) =    2000.000  TEMP(K) =   301.55  PRESS =     0.0
 Etot   =       -71.8415  EKtot   =        27.5652  EPtot      =       -99.4067
 BOND   =         6.0485  ANGLE   =        18.9093  DIHED      =        32.7806
 1-4 NB =         6.7295  1-4 EEL =       123.8373  VDWAALS    =         1.1717
 EELEC  =      -288.8836  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------


      R M S  F L U C T U A T I O N S


 NSTEP =  1000000   TIME(PS) =    2000.000  TEMP(K) =    44.87  PRESS =     0.0
 Etot   =         6.2360  EKtot   =         4.1020  EPtot      =         4.6651
 BOND   =         2.0463  ANGLE   =         3.5440  DIHED      =         2.4928
 1-4 NB =         1.2957  1-4 EEL =         4.6275  VDWAALS    =         2.5338
 EELEC  =         6.7060  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 ------------------------------------------------------------------------------


--------------------------------------------------------------------------------
   5.  TIMINGS
--------------------------------------------------------------------------------

|                Build the list             0.00 ( 0.71% of List )
|                Other                      0.08 (99.29% of List )
|             List time                  0.08 ( 0.14% of Nonbo)
|                   Short_ene time            52.78 (98.67% of Direc)
|                   Other                      0.71 ( 1.33% of Direc)
|                Direct Ewald time         53.49 (94.22% of Ewald)
|                Force Adjust               0.09 ( 0.16% of Ewald)
|                Virial junk                0.09 ( 0.17% of Ewald)
|                Start synchronizatio       0.06 ( 0.11% of Ewald)
|                Other                      3.03 ( 5.35% of Ewald)
|             Ewald time                56.77 (99.38% of Nonbo)
|             IPS excludes               0.05 ( 0.08% of Nonbo)
|             Other                      0.23 ( 0.41% of Nonbo)
|          Nonbond force             57.13 (63.10% of Force)
|          Bond/Angle/Dihedral       33.01 (36.46% of Force)
|          Other                      0.40 ( 0.44% of Force)
|       Force time                90.53 (80.61% of Runmd)
|       Shake time                 1.65 ( 1.47% of Runmd)
|       Verlet update time        19.81 (17.64% of Runmd)
|       Other                      0.32 ( 0.28% of Runmd)
|    Runmd Time               112.31 (100.0% of Total)
|    Other                      0.01 ( 0.01% of Total)
| Total time               112.32 (100.0% of ALL  )

| Number of list builds   :          1

| Highest rstack allocated:        145
| Highest istack allocated:         29

| Final Performance Info:
| -----------------------------------------------------
| Average timings for all steps:
|     Elapsed(s) =     112.31 Per Step(ms) =       0.11
|         ns/day =    1538.60   seconds/ns =      56.15
| -----------------------------------------------------

|           Job began  at 03:26:21.264  on 09/22/2020
|           Setup done at 03:26:21.272  on 09/22/2020
|           Run   done at 03:28:13.582  on 09/22/2020
|     wallclock() was called29000238 times

|3D-RISM memory allocation summary
|Type          Maximum        Current   
|Integer       0.00000 GB     0.00000 GB
|Real          0.00000 GB     0.00000 GB
|Logical       0.00000 GB     0.00000 GB
|Character     0.00000 GB     0.00000 GB
|---------------------------------------
|Total         0.00000 GB     0.00000 GB