XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 09:25:54 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_5.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_5.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_5.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_5.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:11-Sep-04 09:27:32 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c84/analyzed_input/analyzed_5.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1468.09 COOR>REMARK E-NOE_restraints: 50.2417 COOR>REMARK E-CDIH_restraints: 2.10524 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.616279E-02 COOR>REMARK RMS-CDIH_restraints: 0.432188 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 4 30 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:22:37 created by user: COOR>ATOM 1 HA MET 1 1.430 -0.362 -2.033 1.00 0.00 COOR>ATOM 2 CB MET 1 2.517 1.427 -1.575 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:04:30 $ X-PLOR>!$RCSfile: waterrefine5.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.007000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -13.579000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 39.193000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -14.675000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.197000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -45.219000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2005(MAXA= 36000) NBOND= 2015(MAXB= 36000) NTHETA= 3623(MAXT= 36000) NGRP= 143(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2653(MAXA= 36000) NBOND= 2447(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 359(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2017(MAXA= 36000) NBOND= 2023(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 147(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2665(MAXA= 36000) NBOND= 2455(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 363(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2035(MAXA= 36000) NBOND= 2035(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 153(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2155(MAXA= 36000) NBOND= 2115(MAXB= 36000) NTHETA= 3673(MAXT= 36000) NGRP= 193(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2803(MAXA= 36000) NBOND= 2547(MAXB= 36000) NTHETA= 3889(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2287(MAXA= 36000) NBOND= 2203(MAXB= 36000) NTHETA= 3717(MAXT= 36000) NGRP= 237(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2935(MAXA= 36000) NBOND= 2635(MAXB= 36000) NTHETA= 3933(MAXT= 36000) NGRP= 453(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2308(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 3724(MAXT= 36000) NGRP= 244(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2956(MAXA= 36000) NBOND= 2649(MAXB= 36000) NTHETA= 3940(MAXT= 36000) NGRP= 460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2392(MAXA= 36000) NBOND= 2273(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 272(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3040(MAXA= 36000) NBOND= 2705(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2602(MAXA= 36000) NBOND= 2413(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 342(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3250(MAXA= 36000) NBOND= 2845(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 558(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2659(MAXA= 36000) NBOND= 2451(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 361(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3307(MAXA= 36000) NBOND= 2883(MAXB= 36000) NTHETA= 4057(MAXT= 36000) NGRP= 577(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2659(MAXA= 36000) NBOND= 2451(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 361(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3307(MAXA= 36000) NBOND= 2883(MAXB= 36000) NTHETA= 4057(MAXT= 36000) NGRP= 577(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2680(MAXA= 36000) NBOND= 2465(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 368(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3328(MAXA= 36000) NBOND= 2897(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 584(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 2973(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 622(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2806(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3890(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3454(MAXA= 36000) NBOND= 2981(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2806(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3890(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3454(MAXA= 36000) NBOND= 2981(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2806(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3890(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3454(MAXA= 36000) NBOND= 2981(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2809(MAXA= 36000) NBOND= 2551(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 411(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3457(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 627(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3025(MAXA= 36000) NBOND= 2695(MAXB= 36000) NTHETA= 3963(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3673(MAXA= 36000) NBOND= 3127(MAXB= 36000) NTHETA= 4179(MAXT= 36000) NGRP= 699(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3130(MAXA= 36000) NBOND= 2765(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 518(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3778(MAXA= 36000) NBOND= 3197(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 734(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3301(MAXA= 36000) NBOND= 2879(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 575(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3949(MAXA= 36000) NBOND= 3311(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3532(MAXA= 36000) NBOND= 3033(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 652(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4180(MAXA= 36000) NBOND= 3465(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 868(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3763(MAXA= 36000) NBOND= 3187(MAXB= 36000) NTHETA= 4209(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4411(MAXA= 36000) NBOND= 3619(MAXB= 36000) NTHETA= 4425(MAXT= 36000) NGRP= 945(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3874(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 4246(MAXT= 36000) NGRP= 766(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4522(MAXA= 36000) NBOND= 3693(MAXB= 36000) NTHETA= 4462(MAXT= 36000) NGRP= 982(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4048(MAXA= 36000) NBOND= 3377(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 824(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4696(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4520(MAXT= 36000) NGRP= 1040(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4054(MAXA= 36000) NBOND= 3381(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 826(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4702(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4522(MAXT= 36000) NGRP= 1042(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4258(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 4374(MAXT= 36000) NGRP= 894(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4906(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4590(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4258(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 4374(MAXT= 36000) NGRP= 894(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4906(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4590(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4366(MAXA= 36000) NBOND= 3589(MAXB= 36000) NTHETA= 4410(MAXT= 36000) NGRP= 930(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5014(MAXA= 36000) NBOND= 4021(MAXB= 36000) NTHETA= 4626(MAXT= 36000) NGRP= 1146(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4519(MAXA= 36000) NBOND= 3691(MAXB= 36000) NTHETA= 4461(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5167(MAXA= 36000) NBOND= 4123(MAXB= 36000) NTHETA= 4677(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4494(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4710(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4494(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4710(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4494(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4710(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4621(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4495(MAXT= 36000) NGRP= 1015(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5269(MAXA= 36000) NBOND= 4191(MAXB= 36000) NTHETA= 4711(MAXT= 36000) NGRP= 1231(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4621(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4495(MAXT= 36000) NGRP= 1015(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5269(MAXA= 36000) NBOND= 4191(MAXB= 36000) NTHETA= 4711(MAXT= 36000) NGRP= 1231(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4621(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4495(MAXT= 36000) NGRP= 1015(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5269(MAXA= 36000) NBOND= 4191(MAXB= 36000) NTHETA= 4711(MAXT= 36000) NGRP= 1231(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4720(MAXA= 36000) NBOND= 3825(MAXB= 36000) NTHETA= 4528(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5368(MAXA= 36000) NBOND= 4257(MAXB= 36000) NTHETA= 4744(MAXT= 36000) NGRP= 1264(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4933(MAXA= 36000) NBOND= 3967(MAXB= 36000) NTHETA= 4599(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5581(MAXA= 36000) NBOND= 4399(MAXB= 36000) NTHETA= 4815(MAXT= 36000) NGRP= 1335(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5611(MAXA= 36000) NBOND= 4419(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5611(MAXA= 36000) NBOND= 4419(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5149(MAXA= 36000) NBOND= 4111(MAXB= 36000) NTHETA= 4671(MAXT= 36000) NGRP= 1191(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5797(MAXA= 36000) NBOND= 4543(MAXB= 36000) NTHETA= 4887(MAXT= 36000) NGRP= 1407(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5338(MAXA= 36000) NBOND= 4237(MAXB= 36000) NTHETA= 4734(MAXT= 36000) NGRP= 1254(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5986(MAXA= 36000) NBOND= 4669(MAXB= 36000) NTHETA= 4950(MAXT= 36000) NGRP= 1470(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5404(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4756(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6052(MAXA= 36000) NBOND= 4713(MAXB= 36000) NTHETA= 4972(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5404(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4756(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6052(MAXA= 36000) NBOND= 4713(MAXB= 36000) NTHETA= 4972(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5491(MAXA= 36000) NBOND= 4339(MAXB= 36000) NTHETA= 4785(MAXT= 36000) NGRP= 1305(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6139(MAXA= 36000) NBOND= 4771(MAXB= 36000) NTHETA= 5001(MAXT= 36000) NGRP= 1521(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5632(MAXA= 36000) NBOND= 4433(MAXB= 36000) NTHETA= 4832(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6280(MAXA= 36000) NBOND= 4865(MAXB= 36000) NTHETA= 5048(MAXT= 36000) NGRP= 1568(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4457(MAXB= 36000) NTHETA= 4844(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4889(MAXB= 36000) NTHETA= 5060(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4457(MAXB= 36000) NTHETA= 4844(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4889(MAXB= 36000) NTHETA= 5060(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4457(MAXB= 36000) NTHETA= 4844(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4889(MAXB= 36000) NTHETA= 5060(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4457(MAXB= 36000) NTHETA= 4844(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4889(MAXB= 36000) NTHETA= 5060(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4457(MAXB= 36000) NTHETA= 4844(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4889(MAXB= 36000) NTHETA= 5060(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4457(MAXB= 36000) NTHETA= 4844(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4889(MAXB= 36000) NTHETA= 5060(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4457(MAXB= 36000) NTHETA= 4844(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4889(MAXB= 36000) NTHETA= 5060(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4457(MAXB= 36000) NTHETA= 4844(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4889(MAXB= 36000) NTHETA= 5060(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4457(MAXB= 36000) NTHETA= 4844(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4889(MAXB= 36000) NTHETA= 5060(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4457(MAXB= 36000) NTHETA= 4844(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4889(MAXB= 36000) NTHETA= 5060(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4457(MAXB= 36000) NTHETA= 4844(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4889(MAXB= 36000) NTHETA= 5060(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4459(MAXB= 36000) NTHETA= 4845(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6319(MAXA= 36000) NBOND= 4891(MAXB= 36000) NTHETA= 5061(MAXT= 36000) NGRP= 1581(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4459(MAXB= 36000) NTHETA= 4845(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6319(MAXA= 36000) NBOND= 4891(MAXB= 36000) NTHETA= 5061(MAXT= 36000) NGRP= 1581(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4459(MAXB= 36000) NTHETA= 4845(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6319(MAXA= 36000) NBOND= 4891(MAXB= 36000) NTHETA= 5061(MAXT= 36000) NGRP= 1581(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4459(MAXB= 36000) NTHETA= 4845(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6319(MAXA= 36000) NBOND= 4891(MAXB= 36000) NTHETA= 5061(MAXT= 36000) NGRP= 1581(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4459(MAXB= 36000) NTHETA= 4845(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6319(MAXA= 36000) NBOND= 4891(MAXB= 36000) NTHETA= 5061(MAXT= 36000) NGRP= 1581(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4459(MAXB= 36000) NTHETA= 4845(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6319(MAXA= 36000) NBOND= 4891(MAXB= 36000) NTHETA= 5061(MAXT= 36000) NGRP= 1581(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4459(MAXB= 36000) NTHETA= 4845(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4459(MAXB= 36000) NTHETA= 4845(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5671 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 25 and name HA ) (resid 25 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 25 and name HA ) (resid 25 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 28 and name HA ) (resid 28 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 28 and name HA ) (resid 28 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 30 and name HA ) (resid 30 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 30 and name HA ) (resid 30 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 31 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 31 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 37 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 37 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 39 and name HA ) (resid 39 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HA ) (resid 42 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 46 and name HA ) (resid 46 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 49 and name HA ) (resid 49 and name HB2 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 49 and name HA ) (resid 49 and name HB1 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 53 and name HA ) (resid 53 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 53 and name HA ) (resid 53 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HA ) (resid 56 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 69 and name HA ) (resid 69 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 69 and name HA ) (resid 69 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 77 and name HA ) (resid 77 and name HB ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 82 and name HA ) (resid 82 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 82 and name HA ) (resid 82 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 87 and name HA ) (resid 87 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 87 and name HA ) (resid 87 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 94 and name HA ) (resid 94 and name HB ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HA ) (resid 99 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HA ) (resid 99 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 100 and name HA ) (resid 100 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 100 and name HA ) (resid 100 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 104 and name HA ) (resid 104 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 104 and name HA ) (resid 104 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 108 and name HA ) (resid 108 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 112 and name HA ) (resid 112 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 112 and name HA ) (resid 112 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 121 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 123 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 123 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 121 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 17 and name HA ) (resid 17 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 112 and name HN ) (resid 112 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 112 and name HN ) (resid 112 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 37 and name HN ) (resid 37 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 16 and name HA1 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 16 and name HA2 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HN ) (resid 19 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 23 and name HB ) (resid 24 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 24 and name HA ) (resid 24 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 24 and name HA ) (resid 27 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 24 and name HA ) (resid 27 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 23 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 24 and name HA ) (resid 27 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 28 and name HA ) (resid 29 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 29 and name HN ) (resid 29 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 29 and name HN ) (resid 29 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 33 and name HN ) (resid 33 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 37 and name HN ) (resid 37 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 38 and name HN ) (resid 38 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 44 and name HA ) (resid 95 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 54 and name HN ) (resid 54 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 59 and name HA ) (resid 62 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 60 and name HA ) (resid 63 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 61 and name HA ) (resid 64 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 62 and name HN ) (resid 62 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 62 and name HN ) (resid 62 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HA ) (resid 66 and name HB# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 63 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 64 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 16 and name HN ) (resid 65 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 62 and name HA ) (resid 65 and name HB# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 78 and name HN ) (resid 78 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 81 and name HN ) (resid 81 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 83 and name HB ) (resid 84 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 86 and name HN ) (resid 86 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 89 and name HN ) (resid 89 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 92 and name HN ) (resid 92 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 92 and name HN ) (resid 92 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 95 and name HN ) (resid 95 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 96 and name HA ) (resid 97 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 96 and name HN ) (resid 96 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 98 and name HA ) (resid 103 and name HA ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 102 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 104 and name HN ) (resid 104 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 104 and name HN ) (resid 104 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 105 and name HN ) (resid 105 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 96 and name HA ) (resid 106 and name HA ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HN ) (resid 106 and name HA ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 106 and name HA ) (resid 107 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 107 and name HN ) (resid 107 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 108 and name HN ) (resid 108 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HN ) (resid 111 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 114 and name HN ) (resid 114 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 114 and name HB# ) (resid 115 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HB1 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HN ) (resid 115 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 116 and name HA ) (resid 119 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 116 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 117 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 118 and name HN ) (resid 118 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 116 and name HA ) (resid 119 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 120 and name HA ) (resid 123 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 121 and name HN ) (resid 121 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 118 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 118 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 121 and name HN ) (resid 121 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 121 and name HN ) (resid 121 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 120 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 120 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 98 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 72 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 114 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 94 and name HA ) (resid 108 and name HA ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 40 and name HA ) (resid 100 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 118 and name HB ) (resid 119 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 59 and name HA ) (resid 62 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 60 and name HA ) (resid 63 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 62 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 78 and name HB2 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 78 and name HB1 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 77 and name HA ) (resid 80 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HA ) (resid 19 and name HG12 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HA ) (resid 19 and name HG11 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 25 and name HA ) (resid 25 and name HG2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 25 and name HA ) (resid 25 and name HG1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 33 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 38 and name HA ) (resid 38 and name HG2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HA ) (resid 63 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HB2 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HB1 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 65 and name HA ) (resid 65 and name HG2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 65 and name HA ) (resid 65 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 65 and name HB# ) (resid 65 and name HE# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 66 and name HA ) (resid 66 and name HD# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 66 and name HA ) (resid 66 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 66 and name HB# ) (resid 66 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 81 and name HA ) (resid 81 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 81 and name HA ) (resid 81 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 84 and name HA ) (resid 89 and name HG12 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HA ) (resid 99 and name HG1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HA ) (resid 99 and name HG2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HA ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 99 and name HA ) (resid 99 and name HD# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 102 and name HA ) (resid 102 and name HD# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 102 and name HA ) (resid 102 and name HE# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 102 and name HB# ) (resid 102 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 104 and name HA ) (resid 104 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 106 and name HA ) (resid 106 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 106 and name HB# ) (resid 106 and name HE# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HA ) (resid 111 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HA ) (resid 111 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HA ) (resid 111 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 112 and name HA ) (resid 112 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 112 and name HA ) (resid 112 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 116 and name HA ) (resid 116 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 119 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 119 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 121 and name HA ) (resid 121 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 121 and name HA ) (resid 121 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 123 and name HA ) (resid 123 and name HG ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 123 and name HB2 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 123 and name HB1 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 38 and name HA ) (resid 38 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 92 and name HA ) (resid 92 and name HG2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HA ) (resid 75 and name HB ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HD# ) (resid 75 and name HB ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 20 and name HA ) (resid 74 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 20 and name HA ) (resid 74 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HB ) (resid 72 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.880 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 11 and name HG1 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 17 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 83 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 29 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 30 and name HN ) (resid 30 and name HG1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 52 and name HB2 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 52 and name HB1 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 52 and name HD1 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 52 and name HD2 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 59 and name HE# ) (resid 115 and name HA ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB1 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 64 and name HA ) (resid 72 and name HZ ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 64 and name HA ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 65 and name HA ) (resid 65 and name HG1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 67 and name HA ) (resid 67 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HA ) (resid 68 and name HD1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HA ) (resid 68 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 70 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.910 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 41 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 43 and name HA ) (resid 73 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HN ) (resid 73 and name HG ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 89 and name HN ) (resid 89 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 92 and name HA ) (resid 92 and name HG1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HN ) (resid 94 and name HB ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 96 and name HG1 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 41 and name HN ) (resid 98 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 98 and name HN ) (resid 98 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 103 and name HA ) (resid 103 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 103 and name HN ) (resid 103 and name HG12 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 103 and name HA ) (resid 103 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 79 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG12 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 120 and name HA ) (resid 123 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 116 and name HA ) (resid 116 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 116 and name HN ) (resid 116 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 34 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 41 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 67 and name HG ) (resid 68 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 104 and name HB1 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 104 and name HG ) (resid 122 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 55 and name HD# ) (resid 112 and name HA ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HE# ) (resid 75 and name HB ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 94 and name HB ) (resid 94 and name HG1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 84 and name HA ) (resid 89 and name HB ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 84 and name HA ) (resid 89 and name HG11 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 93 and name HG2 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 93 and name HG1 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HN ) (resid 68 and name HD1 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 43 and name HA ) (resid 73 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB1 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 92 and name HN ) (resid 92 and name HG2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 46 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 46 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HB ) (resid 19 and name HD1# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 73 and name HA ) (resid 73 and name HD1# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 73 and name HA ) (resid 73 and name HD2# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 77 and name HA ) (resid 77 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 98 and name HA ) (resid 98 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 98 and name HA ) (resid 98 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 103 and name HA ) (resid 103 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 103 and name HB ) (resid 103 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 104 and name HA ) (resid 104 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 104 and name HA ) (resid 104 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 115 and name HA ) (resid 115 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 115 and name HA ) (resid 115 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 119 and name HG2# ) (resid 119 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 123 and name HA ) (resid 123 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 123 and name HA ) (resid 123 and name HD2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 45 and name HD# ) (resid 77 and name HG2# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 18 and name HN ) (resid 18 and name HG1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 19 and name HG2# ) (resid 20 and name HN ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE22 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE21 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE22 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HA ) (resid 20 and name HB# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 56 and name HG2# ) (resid 110 and name HA ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HG2# ) (resid 57 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 34 and name HB# ) (resid 39 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG1# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 39 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 40 and name HA ) (resid 40 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 40 and name HA ) (resid 40 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG2# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HB2 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 45 and name HB1 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 47 and name HB# ) (resid 50 and name HB# ) 0.000 0.000 6.320 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HA ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HD1# ) (resid 57 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HN ) (resid 56 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD1 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD2 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 61 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 18 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 17 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 87 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 89 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 89 and name HA ) (resid 89 and name HD1# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 93 and name HD2 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 93 and name HD1 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HB ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HB ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 94 and name HG2# ) (resid 95 and name HN ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 103 and name HG2# ) (resid 105 and name HN ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 103 and name HN ) (resid 103 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 103 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 104 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 105 and name HB1 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HE# ) 0.000 0.000 6.600 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 117 and name HA ) (resid 120 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 105 and name HB2 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HA ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 116 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 87 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HD1# ) (resid 95 and name HZ ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HD1# ) (resid 59 and name HD# ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD1# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD2# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HE# ) (resid 89 and name HD1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 89 and name HD1# ) (resid 90 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 87 and name HE3 ) (resid 103 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD2 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD1 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 64 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 87 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 53 and name HA ) (resid 56 and name HG2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 53 and name HA ) (resid 56 and name HD1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 46 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 6.230 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 64 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD1# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HE# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 49 and name HZ2 ) (resid 92 and name HE# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 47 and name HN ) (resid 92 and name HE# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HG1 ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 46 and name HA ) (resid 92 and name HE# ) 0.000 0.000 5.810 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB1 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HN ) (resid 73 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 59 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 23 and name HN ) (resid 26 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 24 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 23 and name HN ) (resid 27 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 23 and name HB ) (resid 25 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 25 and name HN ) (resid 25 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 27 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 41 and name HN ) (resid 98 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 44 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HN ) (resid 95 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 46 and name HN ) (resid 76 and name HA ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 46 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 58 and name HA ) (resid 61 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 41 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 71 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 43 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 21 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 20 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 107 and name HA ) (resid 108 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 47 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 82 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 87 and name HN ) (resid 87 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 85 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 92 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HN ) (resid 105 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HA ) (resid 98 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 101 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 100 and name HN ) (resid 101 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HA ) (resid 101 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 102 and name HA ) (resid 103 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 98 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 105 and name HA ) (resid 106 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 109 and name HA2 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 113 and name HN ) (resid 114 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HA ) (resid 113 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HN ) (resid 116 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 116 and name HN ) (resid 117 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 113 and name HA ) (resid 116 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 123 and name HA ) (resid 124 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 123 and name HN ) (resid 123 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 119 and name HA ) (resid 122 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 122 and name HN ) (resid 122 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 122 and name HN ) (resid 122 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 118 and name HA ) (resid 121 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HB2 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 112 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HN ) (resid 115 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 109 and name HA1 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HN ) (resid 111 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 112 and name HN ) (resid 112 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 112 and name HB2 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 112 and name HB1 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 96 and name HN ) (resid 96 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 95 and name HN ) (resid 95 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 89 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 90 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 90 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 88 and name HN ) (resid 88 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 83 and name HN ) (resid 83 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 81 and name HN ) (resid 81 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 79 and name HN ) (resid 79 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 79 and name HN ) (resid 79 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 78 and name HN ) (resid 78 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 76 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 72 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 60 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HB ) (resid 57 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 47 and name HN ) (resid 50 and name HB# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 43 and name HN ) (resid 97 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 40 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 34 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 32 and name HN ) (resid 32 and name HA ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 24 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 21 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 118 and name HN ) (resid 119 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 23 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 43 and name HN ) (resid 96 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 44 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 119 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 114 and name HB# ) (resid 117 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 77 and name HB ) (resid 78 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 35 and name HN ) (resid 36 and name HB# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 18 and name HN ) (resid 18 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 79 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 79 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 21 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 44 and name HA ) (resid 96 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 48 and name HA ) (resid 50 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 84 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 95 and name HN ) (resid 107 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 94 and name HA ) (resid 109 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 18 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 84 and name HA ) (resid 87 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 123 and name HN ) (resid 123 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 60 and name HD# ) (resid 61 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 70 and name HN ) (resid 72 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 97 and name HD# ) (resid 107 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HD# ) (resid 105 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 122 and name HN ) (resid 122 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 123 and name HN ) (resid 123 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 116 and name HN ) (resid 116 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HG ) (resid 116 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 103 and name HN ) (resid 103 and name HG11 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 104 and name HN ) (resid 104 and name HG ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 104 and name HG ) (resid 105 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 112 and name HN ) (resid 112 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 112 and name HN ) (resid 112 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 113 and name HN ) (resid 114 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 114 and name HN ) (resid 114 and name HG# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 96 and name HG2 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 43 and name HB ) (resid 96 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 95 and name HN ) (resid 107 and name HB ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 89 and name HN ) (resid 89 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 81 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 68 and name HD2 ) (resid 69 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 68 and name HD1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HN ) (resid 68 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 66 and name HN ) (resid 66 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 65 and name HN ) (resid 65 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 65 and name HN ) (resid 65 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HG ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 52 and name HG2 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 52 and name HG1 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 40 and name HG ) (resid 41 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 40 and name HN ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 30 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 33 and name HN ) (resid 33 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 33 and name HN ) (resid 33 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HN ) (resid 19 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HN ) (resid 19 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 44 and name HN ) (resid 60 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 115 and name HG ) (resid 117 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 98 and name HB# ) (resid 103 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HB ) (resid 74 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 11 and name HN ) (resid 11 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 11 and name HN ) (resid 11 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 11 and name HG2 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 14 and name HN ) (resid 14 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 15 and name HN ) (resid 15 and name HG# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 80 and name HN ) (resid 80 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 57 and name HN ) (resid 58 and name HD1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 57 and name HN ) (resid 58 and name HD2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 59 and name HE# ) (resid 116 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 27 and name HE1 ) (resid 87 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 91 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 114 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 116 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 115 and name HN ) (resid 115 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 115 and name HN ) (resid 115 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 103 and name HG2# ) (resid 104 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 104 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 106 and name HN ) (resid 118 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 99 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 98 and name HN ) (resid 98 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 98 and name HN ) (resid 98 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 97 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 94 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 89 and name HG2# ) (resid 90 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 87 and name HN ) (resid 88 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 83 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 83 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 47 and name HB# ) (resid 77 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 73 and name HD2# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 73 and name HN ) (resid 73 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 73 and name HN ) (resid 73 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 64 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 56 and name HN ) (resid 110 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 47 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 46 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 45 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 47 and name HB# ) (resid 49 and name HE1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 47 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 41 and name HG1# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 34 and name HB# ) (resid 41 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 40 and name HN ) (resid 70 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 40 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE21 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 23 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 23 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 23 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 119 and name HN ) (resid 120 and name HB# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 18 and name HG1# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 18 and name HG2# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 81 and name HN ) (resid 84 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 89 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 90 and name HN ) (resid 91 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 64 and name HB# ) (resid 72 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 73 and name HD1# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 77 and name HG2# ) (resid 78 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 18 and name HN ) (resid 18 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 18 and name HN ) (resid 64 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 60 and name HN ) (resid 61 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 46 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 83 and name HN ) (resid 84 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 27 and name HA ) (resid 27 and name HE3 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 21 and name HA ) (resid 22 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 24 and name HA ) (resid 27 and name HD1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HZ2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HE1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HE# ) (resid 89 and name HB ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB1 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB2 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HD# ) (resid 94 and name HB ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 44 and name HA ) (resid 45 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 49 and name HN ) (resid 49 and name HD1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 95 and name HE# ) (resid 107 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HD# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG11 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 59 and name HE# ) (resid 118 and name HB ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG12 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG11 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HB ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 60 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 9.650 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 60 and name HE# ) (resid 72 and name HD# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 60 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 70 and name HB ) (resid 72 and name HE# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 70 and name HB ) (resid 72 and name HZ ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 86 and name HN ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 44 and name HA ) (resid 95 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 95 and name HD# ) (resid 107 and name HB ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 119 and name HA ) (resid 122 and name HD2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HB ) (resid 60 and name HD# ) 0.000 0.000 7.310 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 63 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HZ ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 49 and name HA ) (resid 49 and name HD1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 87 and name HA ) (resid 87 and name HE3 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 118 and name HB ) (resid 122 and name HD2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HD# ) (resid 106 and name HA ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HD# ) (resid 46 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 104 and name HB2 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 55 and name HD# ) (resid 56 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 44 and name HN ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 56 and name HB ) (resid 95 and name HZ ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HB ) (resid 95 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 20 and name HB# ) (resid 22 and name HE1 ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 20 and name HB# ) (resid 22 and name HD2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 45 and name HD# ) (resid 89 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 45 and name HD# ) (resid 94 and name HG2# ) 0.000 0.000 8.150 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 45 and name HZ ) (resid 89 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 47 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 47 and name HB# ) (resid 49 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD2# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 64 and name HB# ) (resid 72 and name HD# ) 0.000 0.000 7.350 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 83 and name HG2# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 83 and name HG1# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 56 and name HG2# ) (resid 95 and name HZ ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 18 and name HG2# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 18 and name HG1# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD2# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 97 and name HD# ) (resid 118 and name HG2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 55 and name HD# ) (resid 110 and name HB# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 49 and name HZ3 ) (resid 92 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 11 and name HA ) (resid 11 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 4.560 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 18 and name HG# ) (resid 61 and name HA ) 0.000 0.000 5.360 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 18 and name HG# ) (resid 64 and name HB# ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 18 and name HG# ) (resid 72 and name HB# ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 18 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HN ) (resid 19 and name HG1# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 19 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HG# ) 0.000 0.000 5.980 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE2# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 20 and name HA ) (resid 74 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 21 and name HN ) (resid 21 and name HB# ) 0.000 0.000 3.160 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 21 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 21 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 21 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 21 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 23 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 23 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 24 and name HN ) (resid 24 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 24 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.210 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 24 and name HA ) (resid 27 and name HB# ) 0.000 0.000 2.920 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 24 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 24 and name HB ) (resid 80 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 24 and name HG# ) (resid 25 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 24 and name HG# ) (resid 27 and name HD1 ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 24 and name HG# ) (resid 28 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 24 and name HG# ) (resid 28 and name HD2# ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 24 and name HG# ) (resid 80 and name HD# ) 0.000 0.000 8.300 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 24 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 8.910 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 25 and name HN ) (resid 25 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 25 and name HA ) (resid 25 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 25 and name HA ) (resid 28 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 25 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 25 and name HB# ) (resid 25 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 26 and name HA ) (resid 29 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 27 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 27 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.970 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 27 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 27 and name HE3 ) (resid 43 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HB# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 27 and name HE3 ) (resid 75 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 27 and name HE1 ) (resid 31 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 27 and name HZ3 ) (resid 73 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 27 and name HZ3 ) (resid 83 and name HG# ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 27 and name HH2 ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 27 and name HH2 ) (resid 43 and name HG# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 27 and name HH2 ) (resid 73 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 28 and name HN ) (resid 29 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 28 and name HA ) (resid 28 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.500 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 29 and name HN ) (resid 29 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 29 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 30 and name HN ) (resid 30 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 30 and name HA ) (resid 30 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 30 and name HB# ) (resid 31 and name HG ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 30 and name HB# ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 30 and name HG# ) (resid 31 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 31 and name HA ) (resid 31 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 31 and name HA ) (resid 31 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 31 and name HA ) (resid 73 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.020 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 31 and name HD# ) (resid 87 and name HZ2 ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 33 and name HA ) (resid 33 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 33 and name HG# ) (resid 34 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 35 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 35 and name HB# ) (resid 36 and name HB# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 37 and name HA ) (resid 37 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.030 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 40 and name HN ) (resid 40 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 40 and name HA ) (resid 40 and name HD# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 40 and name HB# ) (resid 70 and name HG# ) 0.000 0.000 6.340 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 40 and name HG ) (resid 70 and name HG# ) 0.000 0.000 5.950 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD# ) (resid 41 and name HN ) 0.000 0.000 5.650 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD# ) (resid 42 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD# ) (resid 70 and name HG# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 7.670 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD# ) (resid 99 and name HB# ) 0.000 0.000 5.450 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 40 and name HD# ) (resid 99 and name HE# ) 0.000 0.000 8.690 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 41 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.700 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 41 and name HG# ) (resid 43 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 41 and name HG# ) (resid 71 and name HB# ) 0.000 0.000 6.850 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 41 and name HG# ) (resid 98 and name HN ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HN ) (resid 70 and name HG# ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG# ) (resid 60 and name HD# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG# ) (resid 60 and name HE# ) 0.000 0.000 9.560 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG# ) (resid 95 and name HB# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 9.530 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG# ) (resid 119 and name HG1# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 42 and name HG# ) (resid 119 and name HD1# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 43 and name HN ) (resid 96 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 43 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.380 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 43 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 43 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 43 and name HG# ) (resid 96 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 43 and name HG# ) (resid 96 and name HB# ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 44 and name HN ) (resid 73 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 44 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 44 and name HB# ) (resid 74 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 44 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 45 and name HB# ) (resid 77 and name HG2# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 45 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 45 and name HB# ) (resid 94 and name HB ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 45 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 45 and name HE# ) (resid 75 and name HG# ) 0.000 0.000 8.630 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 46 and name HA ) (resid 92 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HB# ) 0.000 0.000 6.290 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 49 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 51 and name HN ) (resid 52 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 52 and name HB# ) (resid 55 and name HB# ) 0.000 0.000 5.870 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 4.450 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 54 and name HA ) (resid 54 and name HD# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 59 and name HA ) (resid 62 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 59 and name HD# ) (resid 115 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 7.360 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.210 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD# ) 0.000 0.000 7.300 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 60 and name HA ) (resid 63 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 60 and name HA ) (resid 63 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD# ) 0.000 0.000 7.450 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 60 and name HD# ) (resid 72 and name HB# ) 0.000 0.000 8.350 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 60 and name HE# ) (resid 72 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 63 and name HA ) (resid 63 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 63 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.910 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 63 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HD# ) (resid 95 and name HB# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 65 and name HA ) (resid 65 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 67 and name HN ) (resid 67 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD2 ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD1 ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 67 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 10.220 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 67 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 8.640 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 67 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 69 and name HN ) (resid 70 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 69 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HG# ) 0.000 0.000 8.040 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 70 and name HG# ) (resid 71 and name HN ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 70 and name HG# ) (resid 72 and name HD# ) 0.000 0.000 9.430 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 70 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 9.000 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 70 and name HG# ) (resid 72 and name HZ ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 72 and name HN ) (resid 73 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 72 and name HD# ) (resid 73 and name HD# ) 0.000 0.000 10.220 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 73 and name HN ) (resid 73 and name HD# ) 0.000 0.000 5.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 73 and name HA ) (resid 73 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 73 and name HB# ) (resid 74 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 73 and name HD# ) (resid 74 and name HN ) 0.000 0.000 5.750 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 74 and name HA ) (resid 74 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 74 and name HA ) (resid 74 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 74 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 75 and name HG# ) (resid 77 and name HA ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 75 and name HG# ) (resid 80 and name HB# ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 76 and name HA ) (resid 76 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 76 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 76 and name HB# ) (resid 79 and name HB# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG# ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 78 and name HB# ) (resid 79 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 80 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 80 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 82 and name HN ) (resid 83 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 82 and name HA ) (resid 82 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 83 and name HG# ) (resid 84 and name HN ) 0.000 0.000 5.620 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 83 and name HG# ) (resid 84 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 83 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 9.120 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 83 and name HG# ) (resid 87 and name HD1 ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 83 and name HG# ) (resid 87 and name HE1 ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 84 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 5.950 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 86 and name HN ) (resid 86 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 86 and name HB# ) (resid 87 and name HD1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 87 and name HN ) (resid 87 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 87 and name HA ) (resid 87 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 87 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 87 and name HZ3 ) (resid 98 and name HD# ) 0.000 0.000 6.890 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 87 and name HZ2 ) (resid 98 and name HD# ) 0.000 0.000 7.660 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 89 and name HN ) (resid 89 and name HG1# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 89 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 90 and name HN ) (resid 90 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 90 and name HB# ) (resid 91 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 92 and name HN ) (resid 92 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 92 and name HN ) (resid 92 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 92 and name HA ) (resid 92 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 92 and name HB# ) (resid 93 and name HA ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 92 and name HB# ) (resid 93 and name HB# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 93 and name HB# ) (resid 95 and name HZ ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 93 and name HG# ) (resid 110 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 93 and name HD# ) (resid 109 and name HA# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 93 and name HD# ) (resid 110 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 95 and name HN ) (resid 95 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 95 and name HB# ) (resid 107 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 95 and name HB# ) (resid 107 and name HB ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 95 and name HB# ) (resid 107 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 95 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 95 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 95 and name HE# ) (resid 107 and name HG# ) 0.000 0.000 10.210 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 95 and name HE# ) (resid 115 and name HB# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 95 and name HZ ) (resid 115 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG2# ) 0.000 0.000 5.980 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG1# ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 97 and name HB# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HB# ) (resid 104 and name HB# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 97 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB# ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 97 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 98 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 98 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 98 and name HB# ) (resid 103 and name HG1# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 98 and name HD# ) (resid 103 and name HA ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 98 and name HD# ) (resid 103 and name HG1# ) 0.000 0.000 6.400 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HN ) (resid 104 and name HD# ) 0.000 0.000 6.060 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 99 and name HA ) (resid 99 and name HG# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 99 and name HB# ) (resid 99 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 99 and name HB# ) (resid 100 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 99 and name HB# ) (resid 104 and name HD# ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 99 and name HG# ) (resid 122 and name HE1 ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 100 and name HB# ) (resid 100 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 102 and name HN ) (resid 102 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 103 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 103 and name HN ) (resid 104 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 103 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 103 and name HG1# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 104 and name HN ) (resid 104 and name HB# ) 0.000 0.000 3.250 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 104 and name HA ) (resid 104 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 104 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 104 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 104 and name HD# ) (resid 105 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 104 and name HD# ) (resid 122 and name HE1 ) 0.000 0.000 7.540 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 105 and name HN ) (resid 106 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.200 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 105 and name HB# ) (resid 118 and name HG2# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 106 and name HN ) (resid 106 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 106 and name HN ) (resid 107 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 107 and name HG# ) (resid 108 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 107 and name HG# ) (resid 114 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 107 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 6.790 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 107 and name HG# ) (resid 114 and name HG# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 107 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 107 and name HG# ) (resid 115 and name HA ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 107 and name HG# ) (resid 118 and name HB ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 107 and name HG# ) (resid 118 and name HG2# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 108 and name HN ) (resid 108 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 108 and name HG# ) (resid 109 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 109 and name HA# ) (resid 110 and name HN ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 111 and name HA ) (resid 111 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 111 and name HB# ) (resid 111 and name HD# ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 111 and name HB# ) (resid 111 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HB# ) (resid 113 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HB# ) (resid 114 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 111 and name HG# ) (resid 111 and name HD# ) 0.000 0.000 2.340 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 111 and name HG# ) (resid 114 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 112 and name HN ) (resid 112 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 112 and name HA ) (resid 112 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 112 and name HA ) (resid 115 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 113 and name HA ) (resid 116 and name HB# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 115 and name HN ) (resid 115 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 115 and name HA ) (resid 115 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 115 and name HB# ) (resid 116 and name HN ) 0.000 0.000 3.060 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HG ) (resid 116 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 115 and name HD# ) (resid 116 and name HA ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 7.800 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 115 and name HD# ) (resid 116 and name HG# ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HD# ) (resid 119 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 115 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 6.650 SELRPN: 6 atoms have been selected out of 5671 SELRPN: 3 atoms have been selected out of 5671 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 116 and name HA ) (resid 116 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 116 and name HA ) (resid 116 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 116 and name HB# ) (resid 116 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 116 and name HB# ) (resid 117 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 116 and name HG# ) (resid 117 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 118 and name HA ) (resid 121 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 118 and name HB ) (resid 121 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD# ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HB# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 120 and name HA ) (resid 123 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 120 and name HA ) (resid 123 and name HD# ) 0.000 0.000 6.050 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 121 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 121 and name HA ) (resid 121 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 121 and name HB# ) (resid 121 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 121 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 122 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 122 and name HB# ) (resid 122 and name HE1 ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 123 and name HN ) (resid 123 and name HD# ) 0.000 0.000 7.540 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 6 atoms have been selected out of 5671 NOE>assign (resid 123 and name HA ) (resid 123 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 2 atoms have been selected out of 5671 NOE>assign (resid 50 and name SG ) (resid 53 and name SG ) 2.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 50 and name SG ) (resid 53 and name CB ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE>assign (resid 50 and name CB ) (resid 53 and name SG ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -97.9 18.3 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -100 19.9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 130.4 16.2 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -99.65 31.25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 134.6 28.1 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -61.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -40.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -70.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -63.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -44.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -63.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -40.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -65.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -37.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -64.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -39.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -63.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -63.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -43.4 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -66.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -38.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -65.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -69.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -32.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -22 26 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3711 atoms have been selected out of 5671 SELRPN: 3711 atoms have been selected out of 5671 SELRPN: 3711 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1960 atoms have been selected out of 5671 SELRPN: 1960 atoms have been selected out of 5671 SELRPN: 1960 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5671 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11133 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14759 exclusions, 5050 interactions(1-4) and 9709 GB exclusions NBONDS: found 547604 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10817.775 grad(E)=14.445 E(BOND)=153.024 E(ANGL)=90.549 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1147.504 E(ELEC)=-13194.302 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10906.962 grad(E)=13.324 E(BOND)=157.302 E(ANGL)=96.904 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1138.949 E(ELEC)=-13285.568 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11050.074 grad(E)=12.758 E(BOND)=246.994 E(ANGL)=227.771 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1109.162 E(ELEC)=-13619.451 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11218.292 grad(E)=11.837 E(BOND)=371.878 E(ANGL)=150.472 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1089.371 E(ELEC)=-13815.464 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11294.409 grad(E)=12.105 E(BOND)=614.537 E(ANGL)=100.644 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1067.068 E(ELEC)=-14062.108 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11532.843 grad(E)=11.793 E(BOND)=656.951 E(ANGL)=103.591 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1069.942 E(ELEC)=-14348.777 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11689.603 grad(E)=13.323 E(BOND)=973.283 E(ANGL)=128.999 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1090.240 E(ELEC)=-14867.576 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-12062.640 grad(E)=15.833 E(BOND)=877.590 E(ANGL)=198.559 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1152.440 E(ELEC)=-15276.679 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12064.837 grad(E)=15.274 E(BOND)=874.403 E(ANGL)=177.331 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1145.973 E(ELEC)=-15247.996 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12508.887 grad(E)=13.551 E(BOND)=816.208 E(ANGL)=158.259 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1194.929 E(ELEC)=-15663.735 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12511.800 grad(E)=13.898 E(BOND)=824.061 E(ANGL)=176.636 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1202.192 E(ELEC)=-15700.140 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12688.258 grad(E)=13.020 E(BOND)=526.595 E(ANGL)=157.854 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1196.821 E(ELEC)=-15554.977 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12708.426 grad(E)=11.902 E(BOND)=577.640 E(ANGL)=121.857 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1197.366 E(ELEC)=-15590.739 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12787.611 grad(E)=11.450 E(BOND)=483.622 E(ANGL)=103.777 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1197.421 E(ELEC)=-15557.882 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12807.510 grad(E)=11.809 E(BOND)=428.680 E(ANGL)=111.553 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1198.015 E(ELEC)=-15531.208 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12874.158 grad(E)=12.125 E(BOND)=349.284 E(ANGL)=197.226 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1183.175 E(ELEC)=-15589.293 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12878.525 grad(E)=11.725 E(BOND)=361.494 E(ANGL)=166.542 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1185.768 E(ELEC)=-15577.779 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12976.951 grad(E)=11.602 E(BOND)=320.545 E(ANGL)=163.261 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1177.118 E(ELEC)=-15623.325 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-13074.044 grad(E)=12.517 E(BOND)=336.136 E(ANGL)=166.549 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1168.389 E(ELEC)=-15730.568 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547765 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13272.292 grad(E)=13.106 E(BOND)=486.962 E(ANGL)=147.786 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1142.711 E(ELEC)=-16035.201 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13272.322 grad(E)=13.143 E(BOND)=489.819 E(ANGL)=148.849 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1142.588 E(ELEC)=-16039.028 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13421.529 grad(E)=11.872 E(BOND)=746.551 E(ANGL)=116.643 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1107.743 E(ELEC)=-16377.916 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-13431.566 grad(E)=11.505 E(BOND)=674.074 E(ANGL)=105.934 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1113.029 E(ELEC)=-16310.053 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-13480.233 grad(E)=11.324 E(BOND)=611.080 E(ANGL)=106.072 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1110.678 E(ELEC)=-16293.513 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-13503.957 grad(E)=11.692 E(BOND)=556.232 E(ANGL)=117.993 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1108.128 E(ELEC)=-16271.762 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13563.510 grad(E)=11.987 E(BOND)=465.007 E(ANGL)=142.697 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1112.958 E(ELEC)=-16269.623 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13565.969 grad(E)=11.705 E(BOND)=476.584 E(ANGL)=130.093 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1111.837 E(ELEC)=-16269.935 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13639.131 grad(E)=11.751 E(BOND)=451.036 E(ANGL)=142.669 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1130.450 E(ELEC)=-16348.737 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-13648.525 grad(E)=12.103 E(BOND)=454.628 E(ANGL)=158.841 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1143.980 E(ELEC)=-16391.425 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-13711.655 grad(E)=11.748 E(BOND)=441.545 E(ANGL)=125.474 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1161.226 E(ELEC)=-16425.351 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13714.506 grad(E)=11.482 E(BOND)=441.510 E(ANGL)=120.000 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1157.983 E(ELEC)=-16419.450 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-13763.022 grad(E)=11.326 E(BOND)=447.420 E(ANGL)=113.638 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1162.222 E(ELEC)=-16471.753 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548156 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-13835.398 grad(E)=12.060 E(BOND)=534.521 E(ANGL)=131.154 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1184.673 E(ELEC)=-16671.196 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-13889.661 grad(E)=12.943 E(BOND)=727.817 E(ANGL)=173.293 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1215.293 E(ELEC)=-16991.514 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-13916.203 grad(E)=11.821 E(BOND)=639.179 E(ANGL)=131.100 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1201.214 E(ELEC)=-16873.146 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14024.449 grad(E)=11.478 E(BOND)=561.886 E(ANGL)=116.365 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1219.885 E(ELEC)=-16908.035 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-14080.623 grad(E)=12.064 E(BOND)=511.892 E(ANGL)=124.857 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1250.259 E(ELEC)=-16953.082 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-13960.894 grad(E)=15.274 E(BOND)=586.843 E(ANGL)=287.634 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1318.254 E(ELEC)=-17139.077 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-14145.172 grad(E)=11.508 E(BOND)=500.746 E(ANGL)=120.798 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1273.267 E(ELEC)=-17025.434 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-14183.938 grad(E)=11.277 E(BOND)=459.096 E(ANGL)=119.094 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1267.015 E(ELEC)=-17014.594 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (refx=x) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5671 SELRPN: 0 atoms have been selected out of 5671 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17013 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14759 exclusions, 5050 interactions(1-4) and 9709 GB exclusions NBONDS: found 548496 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14183.938 grad(E)=11.277 E(BOND)=459.096 E(ANGL)=119.094 | | E(DIHE)=915.053 E(IMPR)=18.050 E(VDW )=1267.015 E(ELEC)=-17014.594 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14195.081 grad(E)=11.010 E(BOND)=451.744 E(ANGL)=118.530 | | E(DIHE)=914.989 E(IMPR)=18.015 E(VDW )=1264.730 E(ELEC)=-17015.272 | | E(HARM)=0.001 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=50.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14283.325 grad(E)=8.693 E(BOND)=395.952 E(ANGL)=114.558 | | E(DIHE)=914.414 E(IMPR)=17.715 E(VDW )=1244.568 E(ELEC)=-17021.370 | | E(HARM)=0.056 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=48.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-14421.739 grad(E)=5.400 E(BOND)=349.689 E(ANGL)=116.442 | | E(DIHE)=912.367 E(IMPR)=16.862 E(VDW )=1178.192 E(ELEC)=-17043.092 | | E(HARM)=0.991 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=45.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14515.672 grad(E)=4.249 E(BOND)=340.826 E(ANGL)=113.209 | | E(DIHE)=910.737 E(IMPR)=15.961 E(VDW )=1124.106 E(ELEC)=-17064.303 | | E(HARM)=1.605 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=40.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-14621.072 grad(E)=6.349 E(BOND)=410.128 E(ANGL)=123.114 | | E(DIHE)=906.491 E(IMPR)=15.786 E(VDW )=1004.017 E(ELEC)=-17119.229 | | E(HARM)=5.252 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=30.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-14822.249 grad(E)=5.429 E(BOND)=401.307 E(ANGL)=152.774 | | E(DIHE)=900.016 E(IMPR)=23.667 E(VDW )=865.970 E(ELEC)=-17206.416 | | E(HARM)=16.223 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=17.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14822.370 grad(E)=5.577 E(BOND)=404.276 E(ANGL)=154.282 | | E(DIHE)=899.854 E(IMPR)=23.931 E(VDW )=863.095 E(ELEC)=-17208.583 | | E(HARM)=16.605 E(CDIH)=7.205 E(NCS )=0.000 E(NOE )=16.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-14936.408 grad(E)=6.100 E(BOND)=401.560 E(ANGL)=201.561 | | E(DIHE)=891.528 E(IMPR)=33.789 E(VDW )=775.129 E(ELEC)=-17296.622 | | E(HARM)=33.736 E(CDIH)=11.312 E(NCS )=0.000 E(NOE )=11.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-14943.368 grad(E)=4.844 E(BOND)=381.935 E(ANGL)=188.100 | | E(DIHE)=893.087 E(IMPR)=31.505 E(VDW )=789.885 E(ELEC)=-17279.758 | | E(HARM)=29.814 E(CDIH)=9.693 E(NCS )=0.000 E(NOE )=12.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-15043.226 grad(E)=3.818 E(BOND)=344.559 E(ANGL)=203.654 | | E(DIHE)=888.186 E(IMPR)=38.115 E(VDW )=754.744 E(ELEC)=-17333.587 | | E(HARM)=41.994 E(CDIH)=7.512 E(NCS )=0.000 E(NOE )=11.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-15046.039 grad(E)=4.325 E(BOND)=349.459 E(ANGL)=209.146 | | E(DIHE)=887.280 E(IMPR)=39.605 E(VDW )=748.566 E(ELEC)=-17344.183 | | E(HARM)=44.785 E(CDIH)=7.757 E(NCS )=0.000 E(NOE )=11.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-15118.271 grad(E)=4.509 E(BOND)=351.002 E(ANGL)=201.031 | | E(DIHE)=885.105 E(IMPR)=43.496 E(VDW )=729.096 E(ELEC)=-17399.607 | | E(HARM)=55.890 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=12.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15118.285 grad(E)=4.460 E(BOND)=350.226 E(ANGL)=200.985 | | E(DIHE)=885.132 E(IMPR)=43.435 E(VDW )=729.338 E(ELEC)=-17398.852 | | E(HARM)=55.720 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=12.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-15194.650 grad(E)=3.763 E(BOND)=357.597 E(ANGL)=194.635 | | E(DIHE)=882.922 E(IMPR)=47.159 E(VDW )=703.765 E(ELEC)=-17462.087 | | E(HARM)=67.183 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=12.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15194.915 grad(E)=3.986 E(BOND)=361.609 E(ANGL)=194.862 | | E(DIHE)=882.792 E(IMPR)=47.424 E(VDW )=702.271 E(ELEC)=-17466.022 | | E(HARM)=67.974 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=12.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-15265.906 grad(E)=3.105 E(BOND)=362.464 E(ANGL)=192.290 | | E(DIHE)=880.982 E(IMPR)=51.583 E(VDW )=683.123 E(ELEC)=-17534.707 | | E(HARM)=83.613 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=13.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-15267.898 grad(E)=3.626 E(BOND)=370.720 E(ANGL)=194.433 | | E(DIHE)=880.650 E(IMPR)=52.563 E(VDW )=679.781 E(ELEC)=-17548.235 | | E(HARM)=87.093 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=13.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-15337.471 grad(E)=3.064 E(BOND)=354.711 E(ANGL)=192.271 | | E(DIHE)=879.253 E(IMPR)=55.713 E(VDW )=666.994 E(ELEC)=-17606.316 | | E(HARM)=104.009 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=13.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-15338.992 grad(E)=3.544 E(BOND)=359.156 E(ANGL)=194.058 | | E(DIHE)=879.026 E(IMPR)=56.363 E(VDW )=665.132 E(ELEC)=-17616.228 | | E(HARM)=107.216 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=14.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-15390.699 grad(E)=3.988 E(BOND)=362.686 E(ANGL)=210.204 | | E(DIHE)=876.225 E(IMPR)=59.959 E(VDW )=649.590 E(ELEC)=-17702.266 | | E(HARM)=134.363 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=14.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-15393.754 grad(E)=3.158 E(BOND)=352.671 E(ANGL)=204.919 | | E(DIHE)=876.745 E(IMPR)=59.140 E(VDW )=652.095 E(ELEC)=-17685.897 | | E(HARM)=128.763 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=14.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-15437.470 grad(E)=3.043 E(BOND)=348.468 E(ANGL)=209.860 | | E(DIHE)=874.840 E(IMPR)=61.699 E(VDW )=643.426 E(ELEC)=-17744.002 | | E(HARM)=150.181 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=15.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15437.481 grad(E)=3.090 E(BOND)=348.916 E(ANGL)=210.042 | | E(DIHE)=874.810 E(IMPR)=61.747 E(VDW )=643.310 E(ELEC)=-17744.931 | | E(HARM)=150.548 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=15.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-15491.656 grad(E)=2.527 E(BOND)=346.032 E(ANGL)=205.868 | | E(DIHE)=873.154 E(IMPR)=61.992 E(VDW )=637.099 E(ELEC)=-17804.481 | | E(HARM)=170.147 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=15.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-15495.674 grad(E)=3.261 E(BOND)=354.888 E(ANGL)=207.550 | | E(DIHE)=872.620 E(IMPR)=62.274 E(VDW )=635.472 E(ELEC)=-17825.611 | | E(HARM)=177.711 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=15.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-15544.158 grad(E)=3.668 E(BOND)=374.050 E(ANGL)=223.388 | | E(DIHE)=870.929 E(IMPR)=62.945 E(VDW )=631.368 E(ELEC)=-17938.671 | | E(HARM)=211.877 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=15.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-15545.667 grad(E)=3.109 E(BOND)=365.500 E(ANGL)=219.176 | | E(DIHE)=871.143 E(IMPR)=62.735 E(VDW )=631.658 E(ELEC)=-17921.990 | | E(HARM)=206.487 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=15.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-15586.865 grad(E)=2.933 E(BOND)=366.320 E(ANGL)=225.129 | | E(DIHE)=869.306 E(IMPR)=63.551 E(VDW )=630.255 E(ELEC)=-17995.060 | | E(HARM)=235.951 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=15.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15587.011 grad(E)=2.779 E(BOND)=364.585 E(ANGL)=224.359 | | E(DIHE)=869.402 E(IMPR)=63.481 E(VDW )=630.250 E(ELEC)=-17990.981 | | E(HARM)=234.212 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=15.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-15619.394 grad(E)=2.575 E(BOND)=358.690 E(ANGL)=227.590 | | E(DIHE)=867.762 E(IMPR)=64.002 E(VDW )=633.323 E(ELEC)=-18045.908 | | E(HARM)=257.551 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=15.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-15619.398 grad(E)=2.547 E(BOND)=358.465 E(ANGL)=227.504 | | E(DIHE)=867.780 E(IMPR)=63.993 E(VDW )=633.278 E(ELEC)=-18045.278 | | E(HARM)=257.271 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=15.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-15649.397 grad(E)=2.471 E(BOND)=359.355 E(ANGL)=229.502 | | E(DIHE)=866.446 E(IMPR)=64.655 E(VDW )=638.042 E(ELEC)=-18102.768 | | E(HARM)=277.975 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=15.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-15649.937 grad(E)=2.786 E(BOND)=362.422 E(ANGL)=230.584 | | E(DIHE)=866.247 E(IMPR)=64.784 E(VDW )=638.886 E(ELEC)=-18111.621 | | E(HARM)=281.307 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=15.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-15689.672 grad(E)=2.208 E(BOND)=359.622 E(ANGL)=228.423 | | E(DIHE)=864.317 E(IMPR)=64.829 E(VDW )=641.303 E(ELEC)=-18171.402 | | E(HARM)=305.612 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=15.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-15693.521 grad(E)=2.832 E(BOND)=366.686 E(ANGL)=230.652 | | E(DIHE)=863.544 E(IMPR)=64.987 E(VDW )=642.825 E(ELEC)=-18196.776 | | E(HARM)=316.598 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=15.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-15728.513 grad(E)=3.086 E(BOND)=374.769 E(ANGL)=240.271 | | E(DIHE)=860.904 E(IMPR)=65.705 E(VDW )=644.634 E(ELEC)=-18288.099 | | E(HARM)=354.901 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=16.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-15729.922 grad(E)=2.567 E(BOND)=368.347 E(ANGL)=237.379 | | E(DIHE)=861.319 E(IMPR)=65.527 E(VDW )=644.111 E(ELEC)=-18273.024 | | E(HARM)=348.254 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=16.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-15757.627 grad(E)=2.625 E(BOND)=373.451 E(ANGL)=246.733 | | E(DIHE)=859.536 E(IMPR)=65.803 E(VDW )=648.885 E(ELEC)=-18345.344 | | E(HARM)=375.369 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=16.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-15757.646 grad(E)=2.565 E(BOND)=372.774 E(ANGL)=246.375 | | E(DIHE)=859.581 E(IMPR)=65.791 E(VDW )=648.744 E(ELEC)=-18343.480 | | E(HARM)=374.642 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=16.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17013 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16132.288 grad(E)=2.530 E(BOND)=372.774 E(ANGL)=246.375 | | E(DIHE)=859.581 E(IMPR)=65.791 E(VDW )=648.744 E(ELEC)=-18343.480 | | E(HARM)=0.000 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=16.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16140.798 grad(E)=1.860 E(BOND)=365.791 E(ANGL)=243.808 | | E(DIHE)=859.429 E(IMPR)=65.722 E(VDW )=648.665 E(ELEC)=-18341.994 | | E(HARM)=0.006 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=16.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16149.051 grad(E)=1.862 E(BOND)=359.222 E(ANGL)=239.358 | | E(DIHE)=859.075 E(IMPR)=65.570 E(VDW )=648.517 E(ELEC)=-18338.495 | | E(HARM)=0.073 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=16.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16163.479 grad(E)=1.426 E(BOND)=352.503 E(ANGL)=235.009 | | E(DIHE)=858.704 E(IMPR)=65.448 E(VDW )=649.064 E(ELEC)=-18341.724 | | E(HARM)=0.174 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=15.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-16171.114 grad(E)=2.205 E(BOND)=352.215 E(ANGL)=231.544 | | E(DIHE)=858.214 E(IMPR)=65.330 E(VDW )=649.978 E(ELEC)=-18346.340 | | E(HARM)=0.480 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=15.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-16195.718 grad(E)=2.005 E(BOND)=348.311 E(ANGL)=231.769 | | E(DIHE)=857.646 E(IMPR)=65.000 E(VDW )=650.078 E(ELEC)=-18368.614 | | E(HARM)=1.469 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=15.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16196.043 grad(E)=2.238 E(BOND)=349.416 E(ANGL)=232.681 | | E(DIHE)=857.587 E(IMPR)=64.976 E(VDW )=650.136 E(ELEC)=-18371.485 | | E(HARM)=1.650 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=15.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-16221.303 grad(E)=2.222 E(BOND)=351.659 E(ANGL)=233.558 | | E(DIHE)=856.634 E(IMPR)=64.412 E(VDW )=647.876 E(ELEC)=-18397.961 | | E(HARM)=3.593 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=15.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16221.310 grad(E)=2.260 E(BOND)=351.988 E(ANGL)=233.679 | | E(DIHE)=856.619 E(IMPR)=64.404 E(VDW )=647.844 E(ELEC)=-18398.413 | | E(HARM)=3.635 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=15.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-16250.463 grad(E)=2.241 E(BOND)=364.244 E(ANGL)=231.971 | | E(DIHE)=855.782 E(IMPR)=63.856 E(VDW )=650.790 E(ELEC)=-18442.017 | | E(HARM)=6.589 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=15.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16251.163 grad(E)=2.615 E(BOND)=369.912 E(ANGL)=232.407 | | E(DIHE)=855.635 E(IMPR)=63.786 E(VDW )=651.417 E(ELEC)=-18449.919 | | E(HARM)=7.258 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=15.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-16288.900 grad(E)=2.370 E(BOND)=379.017 E(ANGL)=226.490 | | E(DIHE)=854.558 E(IMPR)=63.450 E(VDW )=660.202 E(ELEC)=-18503.690 | | E(HARM)=12.478 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=16.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16291.757 grad(E)=3.070 E(BOND)=389.834 E(ANGL)=226.291 | | E(DIHE)=854.181 E(IMPR)=63.417 E(VDW )=663.660 E(ELEC)=-18523.116 | | E(HARM)=14.823 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=16.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-16338.556 grad(E)=2.483 E(BOND)=384.852 E(ANGL)=215.524 | | E(DIHE)=851.746 E(IMPR)=63.615 E(VDW )=676.939 E(ELEC)=-18577.116 | | E(HARM)=25.537 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=18.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-16339.704 grad(E)=2.877 E(BOND)=388.934 E(ANGL)=215.172 | | E(DIHE)=851.320 E(IMPR)=63.716 E(VDW )=679.598 E(ELEC)=-18587.081 | | E(HARM)=27.900 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=18.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16371.749 grad(E)=2.974 E(BOND)=387.797 E(ANGL)=213.961 | | E(DIHE)=849.243 E(IMPR)=63.805 E(VDW )=696.342 E(ELEC)=-18647.153 | | E(HARM)=42.596 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=19.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-16373.434 grad(E)=2.399 E(BOND)=382.645 E(ANGL)=212.645 | | E(DIHE)=849.595 E(IMPR)=63.748 E(VDW )=693.106 E(ELEC)=-18636.101 | | E(HARM)=39.607 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=19.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-16398.460 grad(E)=2.124 E(BOND)=375.242 E(ANGL)=213.433 | | E(DIHE)=848.915 E(IMPR)=63.805 E(VDW )=701.241 E(ELEC)=-18670.373 | | E(HARM)=48.042 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=19.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-16398.726 grad(E)=2.328 E(BOND)=376.324 E(ANGL)=213.966 | | E(DIHE)=848.846 E(IMPR)=63.823 E(VDW )=702.211 E(ELEC)=-18674.300 | | E(HARM)=49.080 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=19.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-16423.969 grad(E)=2.183 E(BOND)=366.244 E(ANGL)=212.025 | | E(DIHE)=847.761 E(IMPR)=63.511 E(VDW )=707.775 E(ELEC)=-18700.017 | | E(HARM)=58.059 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=18.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-16424.130 grad(E)=2.346 E(BOND)=366.831 E(ANGL)=212.276 | | E(DIHE)=847.672 E(IMPR)=63.496 E(VDW )=708.289 E(ELEC)=-18702.257 | | E(HARM)=58.897 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=18.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-16454.172 grad(E)=2.242 E(BOND)=359.601 E(ANGL)=215.353 | | E(DIHE)=846.349 E(IMPR)=63.055 E(VDW )=715.532 E(ELEC)=-18742.292 | | E(HARM)=68.861 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=17.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-16455.162 grad(E)=2.653 E(BOND)=361.771 E(ANGL)=217.408 | | E(DIHE)=846.066 E(IMPR)=63.010 E(VDW )=717.238 E(ELEC)=-18751.221 | | E(HARM)=71.266 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=16.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-16485.386 grad(E)=2.590 E(BOND)=360.481 E(ANGL)=222.707 | | E(DIHE)=844.760 E(IMPR)=62.811 E(VDW )=728.660 E(ELEC)=-18808.014 | | E(HARM)=84.399 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=15.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-16485.411 grad(E)=2.523 E(BOND)=359.884 E(ANGL)=222.408 | | E(DIHE)=844.796 E(IMPR)=62.809 E(VDW )=728.328 E(ELEC)=-18806.430 | | E(HARM)=84.006 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=15.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-16518.681 grad(E)=2.232 E(BOND)=361.700 E(ANGL)=221.222 | | E(DIHE)=843.576 E(IMPR)=62.438 E(VDW )=737.487 E(ELEC)=-18858.176 | | E(HARM)=95.682 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=14.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-16520.254 grad(E)=2.710 E(BOND)=367.330 E(ANGL)=222.449 | | E(DIHE)=843.258 E(IMPR)=62.405 E(VDW )=740.104 E(ELEC)=-18872.195 | | E(HARM)=99.099 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=14.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-16553.919 grad(E)=2.826 E(BOND)=392.114 E(ANGL)=228.697 | | E(DIHE)=841.305 E(IMPR)=62.886 E(VDW )=746.758 E(ELEC)=-18957.613 | | E(HARM)=115.031 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=13.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-16553.963 grad(E)=2.730 E(BOND)=390.379 E(ANGL)=228.227 | | E(DIHE)=841.370 E(IMPR)=62.860 E(VDW )=746.500 E(ELEC)=-18954.614 | | E(HARM)=114.431 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=13.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-16587.614 grad(E)=2.297 E(BOND)=409.687 E(ANGL)=230.927 | | E(DIHE)=840.215 E(IMPR)=63.084 E(VDW )=749.366 E(ELEC)=-19027.322 | | E(HARM)=130.567 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=13.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-16587.619 grad(E)=2.321 E(BOND)=410.164 E(ANGL)=231.035 | | E(DIHE)=840.203 E(IMPR)=63.090 E(VDW )=749.409 E(ELEC)=-19028.157 | | E(HARM)=130.766 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=13.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-16612.991 grad(E)=2.368 E(BOND)=401.310 E(ANGL)=229.270 | | E(DIHE)=838.973 E(IMPR)=63.785 E(VDW )=752.636 E(ELEC)=-19057.893 | | E(HARM)=142.819 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=14.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-16613.039 grad(E)=2.470 E(BOND)=401.731 E(ANGL)=229.373 | | E(DIHE)=838.921 E(IMPR)=63.822 E(VDW )=752.803 E(ELEC)=-19059.238 | | E(HARM)=143.393 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=14.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-16642.020 grad(E)=2.092 E(BOND)=383.239 E(ANGL)=231.521 | | E(DIHE)=837.177 E(IMPR)=65.012 E(VDW )=757.679 E(ELEC)=-19091.702 | | E(HARM)=156.915 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=15.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-16642.561 grad(E)=2.376 E(BOND)=382.995 E(ANGL)=232.738 | | E(DIHE)=836.915 E(IMPR)=65.232 E(VDW )=758.552 E(ELEC)=-19096.800 | | E(HARM)=159.175 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=16.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-16666.537 grad(E)=2.296 E(BOND)=363.436 E(ANGL)=234.939 | | E(DIHE)=835.187 E(IMPR)=66.915 E(VDW )=763.615 E(ELEC)=-19125.223 | | E(HARM)=174.594 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=18.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-16666.882 grad(E)=2.049 E(BOND)=363.449 E(ANGL)=234.169 | | E(DIHE)=835.365 E(IMPR)=66.711 E(VDW )=762.999 E(ELEC)=-19122.186 | | E(HARM)=172.860 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=17.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-16686.292 grad(E)=2.066 E(BOND)=359.090 E(ANGL)=231.071 | | E(DIHE)=834.076 E(IMPR)=68.189 E(VDW )=763.256 E(ELEC)=-19145.496 | | E(HARM)=182.858 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=18.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-16686.429 grad(E)=2.237 E(BOND)=359.868 E(ANGL)=231.102 | | E(DIHE)=833.961 E(IMPR)=68.338 E(VDW )=763.316 E(ELEC)=-19147.634 | | E(HARM)=183.816 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=18.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-16708.966 grad(E)=1.713 E(BOND)=371.640 E(ANGL)=235.718 | | E(DIHE)=832.337 E(IMPR)=70.272 E(VDW )=762.108 E(ELEC)=-19196.960 | | E(HARM)=194.794 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=19.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51544 16.23236 -24.84722 velocity [A/ps] : 0.00393 -0.00891 0.00091 ang. mom. [amu A/ps] : 53683.45755 147975.77446 129339.56308 kin. ener. [Kcal/mol] : 0.03242 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51544 16.23236 -24.84722 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15223.445 E(kin)=1680.316 temperature=99.403 | | Etotal =-16903.761 grad(E)=1.834 E(BOND)=371.640 E(ANGL)=235.718 | | E(DIHE)=832.337 E(IMPR)=70.272 E(VDW )=762.108 E(ELEC)=-19196.960 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=19.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13694.540 E(kin)=1506.159 temperature=89.101 | | Etotal =-15200.699 grad(E)=16.068 E(BOND)=913.560 E(ANGL)=604.335 | | E(DIHE)=832.531 E(IMPR)=97.663 E(VDW )=757.459 E(ELEC)=-18977.764 | | E(HARM)=546.531 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=20.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14263.950 E(kin)=1443.822 temperature=85.413 | | Etotal =-15707.772 grad(E)=13.441 E(BOND)=700.869 E(ANGL)=493.604 | | E(DIHE)=831.245 E(IMPR)=81.551 E(VDW )=798.252 E(ELEC)=-19056.971 | | E(HARM)=418.112 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=21.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=484.020 E(kin)=169.389 temperature=10.021 | | Etotal =392.535 grad(E)=2.305 E(BOND)=93.807 E(ANGL)=83.598 | | E(DIHE)=1.293 E(IMPR)=8.061 E(VDW )=26.998 E(ELEC)=97.200 | | E(HARM)=186.495 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=1.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13919.845 E(kin)=1711.725 temperature=101.261 | | Etotal =-15631.570 grad(E)=15.510 E(BOND)=715.122 E(ANGL)=606.463 | | E(DIHE)=830.326 E(IMPR)=98.434 E(VDW )=842.322 E(ELEC)=-19264.523 | | E(HARM)=513.148 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=20.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13765.178 E(kin)=1735.252 temperature=102.653 | | Etotal =-15500.431 grad(E)=14.630 E(BOND)=748.165 E(ANGL)=571.333 | | E(DIHE)=830.177 E(IMPR)=100.776 E(VDW )=784.123 E(ELEC)=-19127.438 | | E(HARM)=566.250 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=21.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.853 E(kin)=115.906 temperature=6.857 | | Etotal =141.698 grad(E)=1.525 E(BOND)=82.000 E(ANGL)=59.663 | | E(DIHE)=1.644 E(IMPR)=1.851 E(VDW )=27.193 E(ELEC)=103.239 | | E(HARM)=34.559 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=0.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14014.564 E(kin)=1589.537 temperature=94.033 | | Etotal =-15604.101 grad(E)=14.035 E(BOND)=724.517 E(ANGL)=532.469 | | E(DIHE)=830.711 E(IMPR)=91.164 E(VDW )=791.188 E(ELEC)=-19092.204 | | E(HARM)=492.181 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=21.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=426.683 E(kin)=205.661 temperature=12.166 | | Etotal =312.776 grad(E)=2.043 E(BOND)=91.220 E(ANGL)=82.368 | | E(DIHE)=1.572 E(IMPR)=11.252 E(VDW )=28.002 E(ELEC)=106.275 | | E(HARM)=153.211 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=1.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13953.748 E(kin)=1757.913 temperature=103.994 | | Etotal =-15711.660 grad(E)=13.362 E(BOND)=673.420 E(ANGL)=497.918 | | E(DIHE)=841.879 E(IMPR)=88.471 E(VDW )=763.806 E(ELEC)=-19107.436 | | E(HARM)=501.620 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=24.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13952.596 E(kin)=1697.255 temperature=100.405 | | Etotal =-15649.851 grad(E)=14.152 E(BOND)=724.268 E(ANGL)=540.897 | | E(DIHE)=837.392 E(IMPR)=89.976 E(VDW )=819.448 E(ELEC)=-19189.066 | | E(HARM)=498.701 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=23.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.659 E(kin)=94.093 temperature=5.566 | | Etotal =90.607 grad(E)=1.304 E(BOND)=71.467 E(ANGL)=41.395 | | E(DIHE)=3.342 E(IMPR)=2.344 E(VDW )=26.132 E(ELEC)=33.670 | | E(HARM)=6.688 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=1.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13993.908 E(kin)=1625.443 temperature=96.157 | | Etotal =-15619.351 grad(E)=14.074 E(BOND)=724.434 E(ANGL)=535.278 | | E(DIHE)=832.938 E(IMPR)=90.768 E(VDW )=800.608 E(ELEC)=-19124.492 | | E(HARM)=494.355 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=22.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=349.740 E(kin)=183.650 temperature=10.864 | | Etotal =261.574 grad(E)=1.831 E(BOND)=85.146 E(ANGL)=71.484 | | E(DIHE)=3.910 E(IMPR)=9.303 E(VDW )=30.460 E(ELEC)=99.962 | | E(HARM)=125.194 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=1.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13973.061 E(kin)=1626.314 temperature=96.209 | | Etotal =-15599.375 grad(E)=14.595 E(BOND)=749.554 E(ANGL)=531.700 | | E(DIHE)=838.113 E(IMPR)=84.692 E(VDW )=822.134 E(ELEC)=-19204.071 | | E(HARM)=551.748 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=22.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13974.584 E(kin)=1692.465 temperature=100.122 | | Etotal =-15667.049 grad(E)=14.138 E(BOND)=712.109 E(ANGL)=529.262 | | E(DIHE)=839.942 E(IMPR)=88.879 E(VDW )=793.299 E(ELEC)=-19176.092 | | E(HARM)=518.052 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=23.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.145 E(kin)=66.434 temperature=3.930 | | Etotal =62.938 grad(E)=0.755 E(BOND)=58.805 E(ANGL)=27.110 | | E(DIHE)=1.288 E(IMPR)=2.671 E(VDW )=24.964 E(ELEC)=44.118 | | E(HARM)=19.326 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=2.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13989.077 E(kin)=1642.199 temperature=97.148 | | Etotal =-15631.276 grad(E)=14.090 E(BOND)=721.353 E(ANGL)=533.774 | | E(DIHE)=834.689 E(IMPR)=90.296 E(VDW )=798.780 E(ELEC)=-19137.392 | | E(HARM)=500.279 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=22.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=303.060 E(kin)=165.048 temperature=9.764 | | Etotal =229.635 grad(E)=1.630 E(BOND)=79.564 E(ANGL)=63.427 | | E(DIHE)=4.591 E(IMPR)=8.208 E(VDW )=29.355 E(ELEC)=92.088 | | E(HARM)=109.333 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=1.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51830 16.23479 -24.84681 velocity [A/ps] : -0.01043 0.02239 -0.02007 ang. mom. [amu A/ps] : -28755.19811 163691.53856 36688.74002 kin. ener. [Kcal/mol] : 0.34315 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51830 16.23479 -24.84681 velocity [A/ps] : 0.02124 0.01414 -0.02181 ang. mom. [amu A/ps] : 100556.12934 155264.93763 131668.27300 kin. ener. [Kcal/mol] : 0.38186 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51830 16.23479 -24.84681 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12748.152 E(kin)=3402.970 temperature=201.311 | | Etotal =-16151.122 grad(E)=14.311 E(BOND)=749.554 E(ANGL)=531.700 | | E(DIHE)=838.113 E(IMPR)=84.692 E(VDW )=822.134 E(ELEC)=-19204.071 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=22.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10549.337 E(kin)=3170.613 temperature=187.565 | | Etotal =-13719.950 grad(E)=23.526 E(BOND)=1453.320 E(ANGL)=1000.798 | | E(DIHE)=835.887 E(IMPR)=100.367 E(VDW )=712.051 E(ELEC)=-18871.021 | | E(HARM)=1011.718 E(CDIH)=9.345 E(NCS )=0.000 E(NOE )=27.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11403.963 E(kin)=3021.322 temperature=178.734 | | Etotal =-14425.284 grad(E)=21.149 E(BOND)=1195.913 E(ANGL)=864.464 | | E(DIHE)=838.807 E(IMPR)=95.046 E(VDW )=839.630 E(ELEC)=-19081.474 | | E(HARM)=787.426 E(CDIH)=6.887 E(NCS )=0.000 E(NOE )=28.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=712.129 E(kin)=213.546 temperature=12.633 | | Etotal =590.941 grad(E)=1.880 E(BOND)=116.700 E(ANGL)=101.919 | | E(DIHE)=2.053 E(IMPR)=3.900 E(VDW )=84.492 E(ELEC)=159.333 | | E(HARM)=342.434 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=2.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10574.834 E(kin)=3378.773 temperature=199.880 | | Etotal =-13953.607 grad(E)=23.615 E(BOND)=1274.017 E(ANGL)=1014.809 | | E(DIHE)=837.318 E(IMPR)=104.545 E(VDW )=907.575 E(ELEC)=-19033.667 | | E(HARM)=902.691 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=30.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10529.614 E(kin)=3391.750 temperature=200.647 | | Etotal =-13921.364 grad(E)=22.681 E(BOND)=1309.555 E(ANGL)=961.495 | | E(DIHE)=836.569 E(IMPR)=105.950 E(VDW )=834.555 E(ELEC)=-18973.104 | | E(HARM)=965.080 E(CDIH)=7.954 E(NCS )=0.000 E(NOE )=30.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.550 E(kin)=110.025 temperature=6.509 | | Etotal =110.111 grad(E)=1.029 E(BOND)=78.594 E(ANGL)=63.079 | | E(DIHE)=2.814 E(IMPR)=3.143 E(VDW )=58.658 E(ELEC)=59.966 | | E(HARM)=26.591 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=2.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10966.788 E(kin)=3206.536 temperature=189.690 | | Etotal =-14173.324 grad(E)=21.915 E(BOND)=1252.734 E(ANGL)=912.980 | | E(DIHE)=837.688 E(IMPR)=100.498 E(VDW )=837.092 E(ELEC)=-19027.289 | | E(HARM)=876.253 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=29.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=667.055 E(kin)=251.313 temperature=14.867 | | Etotal =494.117 grad(E)=1.698 E(BOND)=114.571 E(ANGL)=97.657 | | E(DIHE)=2.706 E(IMPR)=6.501 E(VDW )=72.776 E(ELEC)=132.013 | | E(HARM)=258.601 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=2.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10548.615 E(kin)=3416.824 temperature=202.131 | | Etotal =-13965.439 grad(E)=22.217 E(BOND)=1271.856 E(ANGL)=935.308 | | E(DIHE)=838.493 E(IMPR)=99.160 E(VDW )=789.321 E(ELEC)=-18855.016 | | E(HARM)=915.969 E(CDIH)=9.155 E(NCS )=0.000 E(NOE )=30.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10574.475 E(kin)=3376.232 temperature=199.729 | | Etotal =-13950.708 grad(E)=22.525 E(BOND)=1293.830 E(ANGL)=959.195 | | E(DIHE)=836.763 E(IMPR)=101.657 E(VDW )=870.390 E(ELEC)=-18959.701 | | E(HARM)=910.277 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=29.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.981 E(kin)=85.635 temperature=5.066 | | Etotal =85.777 grad(E)=0.816 E(BOND)=66.525 E(ANGL)=44.981 | | E(DIHE)=2.390 E(IMPR)=1.577 E(VDW )=36.761 E(ELEC)=43.059 | | E(HARM)=31.796 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=1.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10836.017 E(kin)=3263.101 temperature=193.037 | | Etotal =-14099.119 grad(E)=22.118 E(BOND)=1266.433 E(ANGL)=928.385 | | E(DIHE)=837.380 E(IMPR)=100.884 E(VDW )=848.192 E(ELEC)=-19004.760 | | E(HARM)=887.595 E(CDIH)=7.327 E(NCS )=0.000 E(NOE )=29.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=575.318 E(kin)=225.719 temperature=13.353 | | Etotal =419.802 grad(E)=1.492 E(BOND)=102.963 E(ANGL)=86.643 | | E(DIHE)=2.641 E(IMPR)=5.413 E(VDW )=65.021 E(ELEC)=115.115 | | E(HARM)=212.549 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=2.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10675.779 E(kin)=3479.116 temperature=205.816 | | Etotal =-14154.895 grad(E)=21.577 E(BOND)=1247.432 E(ANGL)=884.788 | | E(DIHE)=837.034 E(IMPR)=94.786 E(VDW )=845.443 E(ELEC)=-18963.766 | | E(HARM)=857.733 E(CDIH)=8.721 E(NCS )=0.000 E(NOE )=32.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10615.130 E(kin)=3403.734 temperature=201.356 | | Etotal =-14018.864 grad(E)=22.438 E(BOND)=1289.780 E(ANGL)=943.137 | | E(DIHE)=836.467 E(IMPR)=100.871 E(VDW )=821.229 E(ELEC)=-18946.402 | | E(HARM)=900.847 E(CDIH)=6.655 E(NCS )=0.000 E(NOE )=28.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.325 E(kin)=63.890 temperature=3.780 | | Etotal =70.704 grad(E)=0.556 E(BOND)=55.448 E(ANGL)=37.991 | | E(DIHE)=2.460 E(IMPR)=2.336 E(VDW )=19.476 E(ELEC)=42.412 | | E(HARM)=21.172 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=5.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10780.796 E(kin)=3298.259 temperature=195.117 | | Etotal =-14079.055 grad(E)=22.198 E(BOND)=1272.270 E(ANGL)=932.073 | | E(DIHE)=837.152 E(IMPR)=100.881 E(VDW )=841.451 E(ELEC)=-18990.170 | | E(HARM)=890.908 E(CDIH)=7.159 E(NCS )=0.000 E(NOE )=29.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=507.662 E(kin)=207.221 temperature=12.259 | | Etotal =366.923 grad(E)=1.329 E(BOND)=93.925 E(ANGL)=77.665 | | E(DIHE)=2.627 E(IMPR)=4.831 E(VDW )=58.326 E(ELEC)=105.009 | | E(HARM)=184.466 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=3.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51610 16.23595 -24.84527 velocity [A/ps] : 0.00767 -0.03018 -0.01638 ang. mom. [amu A/ps] : -78476.78866 167910.78600-116719.89587 kin. ener. [Kcal/mol] : 0.41940 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51610 16.23595 -24.84527 velocity [A/ps] : 0.00411 0.01464 0.01741 ang. mom. [amu A/ps] : 71666.56290 306161.81165 165801.08878 kin. ener. [Kcal/mol] : 0.18106 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51610 16.23595 -24.84527 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9906.861 E(kin)=5105.766 temperature=302.044 | | Etotal =-15012.628 grad(E)=21.136 E(BOND)=1247.432 E(ANGL)=884.788 | | E(DIHE)=837.034 E(IMPR)=94.786 E(VDW )=845.443 E(ELEC)=-18963.766 | | E(HARM)=0.000 E(CDIH)=8.721 E(NCS )=0.000 E(NOE )=32.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7010.783 E(kin)=4868.830 temperature=288.028 | | Etotal =-11879.613 grad(E)=29.214 E(BOND)=1996.975 E(ANGL)=1373.372 | | E(DIHE)=841.497 E(IMPR)=117.227 E(VDW )=725.421 E(ELEC)=-18436.330 | | E(HARM)=1450.298 E(CDIH)=11.239 E(NCS )=0.000 E(NOE )=40.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8223.786 E(kin)=4595.281 temperature=271.845 | | Etotal =-12819.067 grad(E)=27.027 E(BOND)=1704.556 E(ANGL)=1256.051 | | E(DIHE)=838.124 E(IMPR)=105.229 E(VDW )=843.334 E(ELEC)=-18726.685 | | E(HARM)=1111.134 E(CDIH)=10.508 E(NCS )=0.000 E(NOE )=38.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=951.389 E(kin)=236.835 temperature=14.011 | | Etotal =831.163 grad(E)=1.768 E(BOND)=151.290 E(ANGL)=125.246 | | E(DIHE)=3.075 E(IMPR)=5.346 E(VDW )=68.297 E(ELEC)=184.311 | | E(HARM)=481.186 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=5.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7162.127 E(kin)=5063.382 temperature=299.537 | | Etotal =-12225.509 grad(E)=29.695 E(BOND)=1872.646 E(ANGL)=1397.462 | | E(DIHE)=844.966 E(IMPR)=114.194 E(VDW )=920.583 E(ELEC)=-18705.604 | | E(HARM)=1281.085 E(CDIH)=16.954 E(NCS )=0.000 E(NOE )=32.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7062.391 E(kin)=5103.620 temperature=301.917 | | Etotal =-12166.011 grad(E)=28.745 E(BOND)=1876.253 E(ANGL)=1376.184 | | E(DIHE)=847.317 E(IMPR)=120.805 E(VDW )=825.996 E(ELEC)=-18574.398 | | E(HARM)=1317.774 E(CDIH)=10.437 E(NCS )=0.000 E(NOE )=33.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.937 E(kin)=103.206 temperature=6.105 | | Etotal =114.074 grad(E)=0.767 E(BOND)=77.257 E(ANGL)=64.870 | | E(DIHE)=3.493 E(IMPR)=5.022 E(VDW )=50.339 E(ELEC)=75.692 | | E(HARM)=32.382 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=3.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7643.088 E(kin)=4849.451 temperature=286.881 | | Etotal =-12492.539 grad(E)=27.886 E(BOND)=1790.404 E(ANGL)=1316.118 | | E(DIHE)=842.721 E(IMPR)=113.017 E(VDW )=834.665 E(ELEC)=-18650.541 | | E(HARM)=1214.454 E(CDIH)=10.473 E(NCS )=0.000 E(NOE )=36.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=889.397 E(kin)=313.007 temperature=18.517 | | Etotal =677.158 grad(E)=1.611 E(BOND)=147.644 E(ANGL)=116.427 | | E(DIHE)=5.653 E(IMPR)=9.357 E(VDW )=60.616 E(ELEC)=160.149 | | E(HARM)=356.328 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=5.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7203.841 E(kin)=4997.903 temperature=295.663 | | Etotal =-12201.744 grad(E)=28.939 E(BOND)=1882.668 E(ANGL)=1392.902 | | E(DIHE)=842.365 E(IMPR)=112.963 E(VDW )=797.840 E(ELEC)=-18577.651 | | E(HARM)=1301.275 E(CDIH)=7.412 E(NCS )=0.000 E(NOE )=38.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7213.349 E(kin)=5075.273 temperature=300.240 | | Etotal =-12288.622 grad(E)=28.513 E(BOND)=1852.785 E(ANGL)=1358.562 | | E(DIHE)=843.546 E(IMPR)=112.753 E(VDW )=872.370 E(ELEC)=-18636.775 | | E(HARM)=1263.798 E(CDIH)=9.620 E(NCS )=0.000 E(NOE )=34.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.265 E(kin)=101.643 temperature=6.013 | | Etotal =101.595 grad(E)=0.861 E(BOND)=76.811 E(ANGL)=53.045 | | E(DIHE)=1.730 E(IMPR)=2.789 E(VDW )=55.059 E(ELEC)=41.347 | | E(HARM)=17.092 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=4.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7499.842 E(kin)=4924.725 temperature=291.334 | | Etotal =-12424.567 grad(E)=28.095 E(BOND)=1811.198 E(ANGL)=1330.266 | | E(DIHE)=842.996 E(IMPR)=112.929 E(VDW )=847.233 E(ELEC)=-18645.952 | | E(HARM)=1230.902 E(CDIH)=10.189 E(NCS )=0.000 E(NOE )=35.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=754.058 E(kin)=283.004 temperature=16.742 | | Etotal =564.248 grad(E)=1.437 E(BOND)=131.772 E(ANGL)=101.858 | | E(DIHE)=4.738 E(IMPR)=7.808 E(VDW )=61.449 E(ELEC)=133.081 | | E(HARM)=292.035 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=5.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7250.737 E(kin)=5174.783 temperature=306.127 | | Etotal =-12425.520 grad(E)=27.601 E(BOND)=1752.199 E(ANGL)=1266.654 | | E(DIHE)=847.250 E(IMPR)=109.626 E(VDW )=857.077 E(ELEC)=-18552.813 | | E(HARM)=1249.376 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=36.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7224.977 E(kin)=5082.342 temperature=300.658 | | Etotal =-12307.319 grad(E)=28.466 E(BOND)=1840.220 E(ANGL)=1354.943 | | E(DIHE)=845.625 E(IMPR)=114.595 E(VDW )=821.425 E(ELEC)=-18621.887 | | E(HARM)=1292.645 E(CDIH)=10.172 E(NCS )=0.000 E(NOE )=34.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.713 E(kin)=68.585 temperature=4.057 | | Etotal =67.907 grad(E)=0.496 E(BOND)=65.886 E(ANGL)=42.153 | | E(DIHE)=2.993 E(IMPR)=3.398 E(VDW )=14.589 E(ELEC)=50.037 | | E(HARM)=25.088 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=3.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7431.125 E(kin)=4964.129 temperature=293.665 | | Etotal =-12395.255 grad(E)=28.188 E(BOND)=1818.454 E(ANGL)=1336.435 | | E(DIHE)=843.653 E(IMPR)=113.345 E(VDW )=840.781 E(ELEC)=-18639.936 | | E(HARM)=1246.338 E(CDIH)=10.184 E(NCS )=0.000 E(NOE )=35.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=663.857 E(kin)=256.715 temperature=15.187 | | Etotal =492.456 grad(E)=1.279 E(BOND)=119.441 E(ANGL)=91.322 | | E(DIHE)=4.514 E(IMPR)=7.010 E(VDW )=54.864 E(ELEC)=118.395 | | E(HARM)=254.628 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=4.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52106 16.23434 -24.84595 velocity [A/ps] : 0.01950 -0.01154 -0.00781 ang. mom. [amu A/ps] : -32027.93137-307756.62947-126402.40131 kin. ener. [Kcal/mol] : 0.19470 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52106 16.23434 -24.84595 velocity [A/ps] : 0.00665 0.00199 -0.01252 ang. mom. [amu A/ps] : -63523.20155-168992.86595-287817.47948 kin. ener. [Kcal/mol] : 0.06950 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52106 16.23434 -24.84595 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6928.545 E(kin)=6746.351 temperature=399.097 | | Etotal =-13674.896 grad(E)=27.098 E(BOND)=1752.199 E(ANGL)=1266.654 | | E(DIHE)=847.250 E(IMPR)=109.626 E(VDW )=857.077 E(ELEC)=-18552.813 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=36.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3716.978 E(kin)=6554.313 temperature=387.736 | | Etotal =-10271.290 grad(E)=33.979 E(BOND)=2517.439 E(ANGL)=1752.356 | | E(DIHE)=845.719 E(IMPR)=135.147 E(VDW )=664.195 E(ELEC)=-18035.385 | | E(HARM)=1799.360 E(CDIH)=12.485 E(NCS )=0.000 E(NOE )=37.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5069.598 E(kin)=6234.802 temperature=368.835 | | Etotal =-11304.400 grad(E)=32.175 E(BOND)=2274.875 E(ANGL)=1608.182 | | E(DIHE)=847.224 E(IMPR)=118.440 E(VDW )=818.340 E(ELEC)=-18414.591 | | E(HARM)=1391.472 E(CDIH)=11.213 E(NCS )=0.000 E(NOE )=40.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1068.091 E(kin)=262.394 temperature=15.523 | | Etotal =941.063 grad(E)=1.691 E(BOND)=163.906 E(ANGL)=133.363 | | E(DIHE)=2.437 E(IMPR)=8.940 E(VDW )=109.819 E(ELEC)=205.934 | | E(HARM)=610.965 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=4.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3668.416 E(kin)=6694.589 temperature=396.035 | | Etotal =-10363.005 grad(E)=35.114 E(BOND)=2586.378 E(ANGL)=1875.669 | | E(DIHE)=832.414 E(IMPR)=132.478 E(VDW )=926.613 E(ELEC)=-18398.157 | | E(HARM)=1627.714 E(CDIH)=12.256 E(NCS )=0.000 E(NOE )=41.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3622.900 E(kin)=6759.806 temperature=399.893 | | Etotal =-10382.706 grad(E)=34.131 E(BOND)=2499.519 E(ANGL)=1767.815 | | E(DIHE)=838.322 E(IMPR)=136.253 E(VDW )=788.753 E(ELEC)=-18142.446 | | E(HARM)=1677.904 E(CDIH)=12.330 E(NCS )=0.000 E(NOE )=38.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.400 E(kin)=119.208 temperature=7.052 | | Etotal =116.614 grad(E)=0.847 E(BOND)=74.536 E(ANGL)=81.419 | | E(DIHE)=4.864 E(IMPR)=3.914 E(VDW )=81.888 E(ELEC)=120.865 | | E(HARM)=40.727 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=4.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4346.249 E(kin)=6497.304 temperature=384.364 | | Etotal =-10843.553 grad(E)=33.153 E(BOND)=2387.197 E(ANGL)=1687.998 | | E(DIHE)=842.773 E(IMPR)=127.347 E(VDW )=803.547 E(ELEC)=-18278.519 | | E(HARM)=1534.688 E(CDIH)=11.772 E(NCS )=0.000 E(NOE )=39.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1045.883 E(kin)=332.322 temperature=19.659 | | Etotal =813.621 grad(E)=1.657 E(BOND)=169.784 E(ANGL)=136.301 | | E(DIHE)=5.883 E(IMPR)=11.267 E(VDW )=97.988 E(ELEC)=216.851 | | E(HARM)=456.047 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=4.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3754.887 E(kin)=6794.250 temperature=401.931 | | Etotal =-10549.136 grad(E)=33.509 E(BOND)=2412.889 E(ANGL)=1712.086 | | E(DIHE)=838.520 E(IMPR)=132.707 E(VDW )=813.312 E(ELEC)=-18154.828 | | E(HARM)=1633.786 E(CDIH)=10.598 E(NCS )=0.000 E(NOE )=51.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3776.322 E(kin)=6775.388 temperature=400.815 | | Etotal =-10551.710 grad(E)=33.879 E(BOND)=2466.494 E(ANGL)=1730.589 | | E(DIHE)=837.800 E(IMPR)=132.266 E(VDW )=882.340 E(ELEC)=-18291.771 | | E(HARM)=1631.516 E(CDIH)=15.104 E(NCS )=0.000 E(NOE )=43.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.115 E(kin)=83.345 temperature=4.930 | | Etotal =83.118 grad(E)=0.519 E(BOND)=65.655 E(ANGL)=66.519 | | E(DIHE)=3.409 E(IMPR)=1.586 E(VDW )=36.914 E(ELEC)=71.797 | | E(HARM)=27.719 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=5.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4156.273 E(kin)=6589.999 temperature=389.848 | | Etotal =-10746.272 grad(E)=33.395 E(BOND)=2413.629 E(ANGL)=1702.195 | | E(DIHE)=841.115 E(IMPR)=128.987 E(VDW )=829.811 E(ELEC)=-18282.936 | | E(HARM)=1566.964 E(CDIH)=12.883 E(NCS )=0.000 E(NOE )=41.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=895.675 E(kin)=305.164 temperature=18.053 | | Etotal =680.110 grad(E)=1.427 E(BOND)=148.499 E(ANGL)=119.429 | | E(DIHE)=5.696 E(IMPR)=9.531 E(VDW )=90.747 E(ELEC)=181.953 | | E(HARM)=375.490 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=5.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3712.497 E(kin)=6969.454 temperature=412.295 | | Etotal =-10681.951 grad(E)=32.953 E(BOND)=2365.282 E(ANGL)=1646.235 | | E(DIHE)=842.208 E(IMPR)=123.143 E(VDW )=812.155 E(ELEC)=-18097.395 | | E(HARM)=1575.615 E(CDIH)=8.347 E(NCS )=0.000 E(NOE )=42.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3701.009 E(kin)=6759.237 temperature=399.859 | | Etotal =-10460.246 grad(E)=33.910 E(BOND)=2465.478 E(ANGL)=1743.770 | | E(DIHE)=847.796 E(IMPR)=125.032 E(VDW )=830.446 E(ELEC)=-18165.492 | | E(HARM)=1640.382 E(CDIH)=12.398 E(NCS )=0.000 E(NOE )=39.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.654 E(kin)=77.794 temperature=4.602 | | Etotal =78.003 grad(E)=0.578 E(BOND)=65.820 E(ANGL)=62.000 | | E(DIHE)=6.677 E(IMPR)=5.036 E(VDW )=14.926 E(ELEC)=53.783 | | E(HARM)=26.216 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=6.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4042.457 E(kin)=6632.308 temperature=392.350 | | Etotal =-10674.766 grad(E)=33.524 E(BOND)=2426.591 E(ANGL)=1712.589 | | E(DIHE)=842.786 E(IMPR)=127.998 E(VDW )=829.970 E(ELEC)=-18253.575 | | E(HARM)=1585.319 E(CDIH)=12.761 E(NCS )=0.000 E(NOE )=40.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=800.416 E(kin)=276.997 temperature=16.386 | | Etotal =603.136 grad(E)=1.289 E(BOND)=134.633 E(ANGL)=109.465 | | E(DIHE)=6.622 E(IMPR)=8.798 E(VDW )=78.943 E(ELEC)=167.748 | | E(HARM)=326.997 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=5.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51946 16.23204 -24.84560 velocity [A/ps] : -0.00723 -0.01640 0.02445 ang. mom. [amu A/ps] : 152976.17862 107290.46358-114418.08529 kin. ener. [Kcal/mol] : 0.31150 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51946 16.23204 -24.84560 velocity [A/ps] : -0.01976 -0.02263 -0.02058 ang. mom. [amu A/ps] : 260281.68740-311993.72928 101548.66741 kin. ener. [Kcal/mol] : 0.44922 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51946 16.23204 -24.84560 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3889.084 E(kin)=8368.482 temperature=495.058 | | Etotal =-12257.566 grad(E)=32.436 E(BOND)=2365.282 E(ANGL)=1646.235 | | E(DIHE)=842.208 E(IMPR)=123.143 E(VDW )=812.155 E(ELEC)=-18097.395 | | E(HARM)=0.000 E(CDIH)=8.347 E(NCS )=0.000 E(NOE )=42.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-75.065 E(kin)=8263.009 temperature=488.819 | | Etotal =-8338.074 grad(E)=38.640 E(BOND)=3223.778 E(ANGL)=2160.866 | | E(DIHE)=857.657 E(IMPR)=151.334 E(VDW )=647.234 E(ELEC)=-17731.041 | | E(HARM)=2285.085 E(CDIH)=13.121 E(NCS )=0.000 E(NOE )=53.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1683.731 E(kin)=7825.769 temperature=462.953 | | Etotal =-9509.500 grad(E)=36.535 E(BOND)=2852.889 E(ANGL)=2039.631 | | E(DIHE)=853.299 E(IMPR)=139.658 E(VDW )=812.038 E(ELEC)=-17937.230 | | E(HARM)=1668.921 E(CDIH)=15.288 E(NCS )=0.000 E(NOE )=46.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1288.239 E(kin)=314.573 temperature=18.609 | | Etotal =1137.396 grad(E)=1.605 E(BOND)=209.316 E(ANGL)=146.997 | | E(DIHE)=3.546 E(IMPR)=9.130 E(VDW )=82.941 E(ELEC)=144.926 | | E(HARM)=755.493 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=6.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-232.944 E(kin)=8345.434 temperature=493.695 | | Etotal =-8578.378 grad(E)=39.227 E(BOND)=3136.354 E(ANGL)=2241.599 | | E(DIHE)=848.922 E(IMPR)=146.658 E(VDW )=873.127 E(ELEC)=-17866.287 | | E(HARM)=1976.687 E(CDIH)=17.526 E(NCS )=0.000 E(NOE )=47.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-144.277 E(kin)=8482.065 temperature=501.777 | | Etotal =-8626.342 grad(E)=38.321 E(BOND)=3095.141 E(ANGL)=2196.481 | | E(DIHE)=853.136 E(IMPR)=152.316 E(VDW )=722.248 E(ELEC)=-17744.371 | | E(HARM)=2032.887 E(CDIH)=16.843 E(NCS )=0.000 E(NOE )=48.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.510 E(kin)=96.295 temperature=5.697 | | Etotal =126.233 grad(E)=0.553 E(BOND)=85.616 E(ANGL)=66.848 | | E(DIHE)=3.188 E(IMPR)=4.591 E(VDW )=59.505 E(ELEC)=80.023 | | E(HARM)=94.422 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=2.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-914.004 E(kin)=8153.917 temperature=482.365 | | Etotal =-9067.921 grad(E)=37.428 E(BOND)=2974.015 E(ANGL)=2118.056 | | E(DIHE)=853.218 E(IMPR)=145.987 E(VDW )=767.143 E(ELEC)=-17840.801 | | E(HARM)=1850.904 E(CDIH)=16.066 E(NCS )=0.000 E(NOE )=47.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1194.264 E(kin)=402.238 temperature=23.795 | | Etotal =921.843 grad(E)=1.496 E(BOND)=200.607 E(ANGL)=138.524 | | E(DIHE)=3.373 E(IMPR)=9.606 E(VDW )=85.003 E(ELEC)=151.665 | | E(HARM)=568.296 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=4.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-264.363 E(kin)=8387.152 temperature=496.163 | | Etotal =-8651.515 grad(E)=38.091 E(BOND)=2976.552 E(ANGL)=2204.074 | | E(DIHE)=851.024 E(IMPR)=145.953 E(VDW )=776.281 E(ELEC)=-17656.343 | | E(HARM)=1991.255 E(CDIH)=11.899 E(NCS )=0.000 E(NOE )=47.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-269.305 E(kin)=8456.091 temperature=500.241 | | Etotal =-8725.396 grad(E)=38.130 E(BOND)=3052.876 E(ANGL)=2190.742 | | E(DIHE)=847.390 E(IMPR)=140.315 E(VDW )=837.744 E(ELEC)=-17835.900 | | E(HARM)=1980.453 E(CDIH)=12.397 E(NCS )=0.000 E(NOE )=48.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.048 E(kin)=83.313 temperature=4.929 | | Etotal =82.987 grad(E)=0.562 E(BOND)=78.021 E(ANGL)=53.294 | | E(DIHE)=3.795 E(IMPR)=3.714 E(VDW )=41.594 E(ELEC)=62.463 | | E(HARM)=24.393 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=2.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-699.104 E(kin)=8254.641 temperature=488.324 | | Etotal =-8953.746 grad(E)=37.662 E(BOND)=3000.302 E(ANGL)=2142.284 | | E(DIHE)=851.275 E(IMPR)=144.097 E(VDW )=790.677 E(ELEC)=-17839.167 | | E(HARM)=1894.087 E(CDIH)=14.843 E(NCS )=0.000 E(NOE )=47.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1021.441 E(kin)=361.204 temperature=21.368 | | Etotal =771.295 grad(E)=1.307 E(BOND)=173.896 E(ANGL)=122.120 | | E(DIHE)=4.464 E(IMPR)=8.559 E(VDW )=80.631 E(ELEC)=128.999 | | E(HARM)=468.225 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=4.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-345.030 E(kin)=8558.889 temperature=506.322 | | Etotal =-8903.919 grad(E)=37.688 E(BOND)=3045.505 E(ANGL)=2049.452 | | E(DIHE)=863.432 E(IMPR)=153.518 E(VDW )=765.548 E(ELEC)=-17760.949 | | E(HARM)=1906.902 E(CDIH)=14.440 E(NCS )=0.000 E(NOE )=58.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-239.789 E(kin)=8469.119 temperature=501.012 | | Etotal =-8708.908 grad(E)=38.224 E(BOND)=3055.990 E(ANGL)=2156.097 | | E(DIHE)=856.997 E(IMPR)=144.024 E(VDW )=737.092 E(ELEC)=-17694.525 | | E(HARM)=1972.180 E(CDIH)=15.464 E(NCS )=0.000 E(NOE )=47.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.523 E(kin)=71.011 temperature=4.201 | | Etotal =89.769 grad(E)=0.357 E(BOND)=85.244 E(ANGL)=48.688 | | E(DIHE)=4.059 E(IMPR)=4.258 E(VDW )=20.946 E(ELEC)=50.722 | | E(HARM)=33.482 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=7.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-584.276 E(kin)=8308.261 temperature=491.496 | | Etotal =-8892.537 grad(E)=37.802 E(BOND)=3014.224 E(ANGL)=2145.738 | | E(DIHE)=852.706 E(IMPR)=144.078 E(VDW )=777.280 E(ELEC)=-17803.007 | | E(HARM)=1913.610 E(CDIH)=14.998 E(NCS )=0.000 E(NOE )=47.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=906.892 E(kin)=328.233 temperature=19.417 | | Etotal =677.810 grad(E)=1.171 E(BOND)=158.360 E(ANGL)=108.690 | | E(DIHE)=5.021 E(IMPR)=7.712 E(VDW )=74.324 E(ELEC)=130.562 | | E(HARM)=407.247 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=5.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : -0.06812 -0.00068 -0.03182 ang. mom. [amu A/ps] :-165809.03801-218735.65215 4583.67541 kin. ener. [Kcal/mol] : 1.91572 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5671 SELRPN: 0 atoms have been selected out of 5671 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.02042 -0.01483 -0.00622 ang. mom. [amu A/ps] : -56589.62229 -42247.58667 6444.55362 kin. ener. [Kcal/mol] : 0.22883 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14759 exclusions, 5050 interactions(1-4) and 9709 GB exclusions NBONDS: found 552459 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-535.574 E(kin)=8548.382 temperature=505.701 | | Etotal =-9083.956 grad(E)=37.229 E(BOND)=3045.505 E(ANGL)=2049.452 | | E(DIHE)=2590.297 E(IMPR)=153.518 E(VDW )=765.548 E(ELEC)=-17760.949 | | E(HARM)=0.000 E(CDIH)=14.440 E(NCS )=0.000 E(NOE )=58.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-561.011 E(kin)=8526.184 temperature=504.387 | | Etotal =-9087.195 grad(E)=36.805 E(BOND)=2882.756 E(ANGL)=2364.197 | | E(DIHE)=2084.862 E(IMPR)=172.321 E(VDW )=585.878 E(ELEC)=-17267.763 | | E(HARM)=0.000 E(CDIH)=18.906 E(NCS )=0.000 E(NOE )=71.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-502.949 E(kin)=8453.535 temperature=500.090 | | Etotal =-8956.484 grad(E)=36.841 E(BOND)=2900.175 E(ANGL)=2301.030 | | E(DIHE)=2306.470 E(IMPR)=160.025 E(VDW )=771.446 E(ELEC)=-17469.528 | | E(HARM)=0.000 E(CDIH)=19.299 E(NCS )=0.000 E(NOE )=54.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.522 E(kin)=92.790 temperature=5.489 | | Etotal =119.427 grad(E)=0.236 E(BOND)=61.083 E(ANGL)=79.730 | | E(DIHE)=138.653 E(IMPR)=5.309 E(VDW )=119.001 E(ELEC)=191.588 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=10.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1011.313 E(kin)=8471.053 temperature=501.126 | | Etotal =-9482.366 grad(E)=36.397 E(BOND)=2842.360 E(ANGL)=2380.070 | | E(DIHE)=2035.116 E(IMPR)=204.775 E(VDW )=544.721 E(ELEC)=-17585.275 | | E(HARM)=0.000 E(CDIH)=19.450 E(NCS )=0.000 E(NOE )=76.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-832.591 E(kin)=8506.775 temperature=503.239 | | Etotal =-9339.366 grad(E)=36.407 E(BOND)=2831.320 E(ANGL)=2391.169 | | E(DIHE)=2045.273 E(IMPR)=185.666 E(VDW )=533.854 E(ELEC)=-17421.043 | | E(HARM)=0.000 E(CDIH)=19.239 E(NCS )=0.000 E(NOE )=75.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.977 E(kin)=61.850 temperature=3.659 | | Etotal =121.792 grad(E)=0.479 E(BOND)=47.326 E(ANGL)=42.162 | | E(DIHE)=14.475 E(IMPR)=9.267 E(VDW )=32.237 E(ELEC)=108.683 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=7.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-667.770 E(kin)=8480.155 temperature=501.664 | | Etotal =-9147.925 grad(E)=36.624 E(BOND)=2865.747 E(ANGL)=2346.099 | | E(DIHE)=2175.871 E(IMPR)=172.845 E(VDW )=652.650 E(ELEC)=-17445.286 | | E(HARM)=0.000 E(CDIH)=19.269 E(NCS )=0.000 E(NOE )=64.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.309 E(kin)=83.225 temperature=4.923 | | Etotal =226.269 grad(E)=0.436 E(BOND)=64.581 E(ANGL)=78.093 | | E(DIHE)=163.625 E(IMPR)=14.879 E(VDW )=147.353 E(ELEC)=157.629 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=13.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1274.303 E(kin)=8601.817 temperature=508.862 | | Etotal =-9876.120 grad(E)=36.085 E(BOND)=2708.122 E(ANGL)=2384.808 | | E(DIHE)=2011.360 E(IMPR)=185.394 E(VDW )=518.209 E(ELEC)=-17793.218 | | E(HARM)=0.000 E(CDIH)=19.779 E(NCS )=0.000 E(NOE )=89.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1081.000 E(kin)=8488.734 temperature=502.172 | | Etotal =-9569.734 grad(E)=36.139 E(BOND)=2800.466 E(ANGL)=2414.077 | | E(DIHE)=2039.082 E(IMPR)=197.074 E(VDW )=578.087 E(ELEC)=-17697.744 | | E(HARM)=0.000 E(CDIH)=18.357 E(NCS )=0.000 E(NOE )=80.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.328 E(kin)=69.045 temperature=4.085 | | Etotal =129.310 grad(E)=0.365 E(BOND)=49.732 E(ANGL)=53.157 | | E(DIHE)=12.711 E(IMPR)=8.879 E(VDW )=35.830 E(ELEC)=47.921 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=5.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-805.514 E(kin)=8483.014 temperature=501.834 | | Etotal =-9288.528 grad(E)=36.462 E(BOND)=2843.987 E(ANGL)=2368.758 | | E(DIHE)=2130.275 E(IMPR)=180.922 E(VDW )=627.796 E(ELEC)=-17529.438 | | E(HARM)=0.000 E(CDIH)=18.965 E(NCS )=0.000 E(NOE )=70.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=257.215 E(kin)=78.886 temperature=4.667 | | Etotal =281.503 grad(E)=0.473 E(BOND)=67.468 E(ANGL)=77.682 | | E(DIHE)=148.528 E(IMPR)=17.445 E(VDW )=127.038 E(ELEC)=177.464 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=14.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1419.084 E(kin)=8448.720 temperature=499.805 | | Etotal =-9867.803 grad(E)=36.102 E(BOND)=2785.671 E(ANGL)=2461.160 | | E(DIHE)=1987.843 E(IMPR)=206.800 E(VDW )=681.553 E(ELEC)=-18076.587 | | E(HARM)=0.000 E(CDIH)=20.866 E(NCS )=0.000 E(NOE )=64.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1410.066 E(kin)=8466.573 temperature=500.861 | | Etotal =-9876.639 grad(E)=35.753 E(BOND)=2747.666 E(ANGL)=2372.308 | | E(DIHE)=1994.105 E(IMPR)=203.831 E(VDW )=568.329 E(ELEC)=-17855.692 | | E(HARM)=0.000 E(CDIH)=17.355 E(NCS )=0.000 E(NOE )=75.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.428 E(kin)=63.520 temperature=3.758 | | Etotal =59.603 grad(E)=0.348 E(BOND)=54.812 E(ANGL)=49.143 | | E(DIHE)=12.549 E(IMPR)=7.880 E(VDW )=54.754 E(ELEC)=69.904 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=7.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-956.652 E(kin)=8478.904 temperature=501.590 | | Etotal =-9435.556 grad(E)=36.285 E(BOND)=2819.907 E(ANGL)=2369.646 | | E(DIHE)=2096.232 E(IMPR)=186.649 E(VDW )=612.929 E(ELEC)=-17611.002 | | E(HARM)=0.000 E(CDIH)=18.563 E(NCS )=0.000 E(NOE )=71.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=344.063 E(kin)=75.675 temperature=4.477 | | Etotal =353.797 grad(E)=0.540 E(BOND)=76.842 E(ANGL)=71.638 | | E(DIHE)=141.639 E(IMPR)=18.498 E(VDW )=116.261 E(ELEC)=211.659 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=12.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1590.348 E(kin)=8466.857 temperature=500.878 | | Etotal =-10057.204 grad(E)=35.587 E(BOND)=2675.284 E(ANGL)=2482.478 | | E(DIHE)=1945.586 E(IMPR)=222.963 E(VDW )=629.061 E(ELEC)=-18122.055 | | E(HARM)=0.000 E(CDIH)=21.473 E(NCS )=0.000 E(NOE )=88.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1561.429 E(kin)=8471.634 temperature=501.160 | | Etotal =-10033.063 grad(E)=35.658 E(BOND)=2735.972 E(ANGL)=2430.206 | | E(DIHE)=1981.854 E(IMPR)=206.722 E(VDW )=636.372 E(ELEC)=-18124.671 | | E(HARM)=0.000 E(CDIH)=20.381 E(NCS )=0.000 E(NOE )=80.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.273 E(kin)=60.965 temperature=3.607 | | Etotal =77.219 grad(E)=0.335 E(BOND)=52.667 E(ANGL)=42.451 | | E(DIHE)=20.512 E(IMPR)=12.146 E(VDW )=22.134 E(ELEC)=17.197 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=7.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1077.607 E(kin)=8477.450 temperature=501.504 | | Etotal =-9555.057 grad(E)=36.160 E(BOND)=2803.120 E(ANGL)=2381.758 | | E(DIHE)=2073.357 E(IMPR)=190.663 E(VDW )=617.618 E(ELEC)=-17713.736 | | E(HARM)=0.000 E(CDIH)=18.926 E(NCS )=0.000 E(NOE )=73.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=392.628 E(kin)=73.028 temperature=4.320 | | Etotal =398.061 grad(E)=0.565 E(BOND)=80.036 E(ANGL)=71.083 | | E(DIHE)=135.006 E(IMPR)=19.176 E(VDW )=104.877 E(ELEC)=279.492 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=12.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1796.742 E(kin)=8411.894 temperature=497.626 | | Etotal =-10208.635 grad(E)=35.401 E(BOND)=2693.583 E(ANGL)=2440.118 | | E(DIHE)=1916.347 E(IMPR)=223.421 E(VDW )=533.437 E(ELEC)=-18139.106 | | E(HARM)=0.000 E(CDIH)=20.017 E(NCS )=0.000 E(NOE )=103.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1703.194 E(kin)=8475.945 temperature=501.415 | | Etotal =-10179.139 grad(E)=35.523 E(BOND)=2716.981 E(ANGL)=2421.521 | | E(DIHE)=1936.534 E(IMPR)=217.732 E(VDW )=639.118 E(ELEC)=-18212.182 | | E(HARM)=0.000 E(CDIH)=18.628 E(NCS )=0.000 E(NOE )=82.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.530 E(kin)=55.719 temperature=3.296 | | Etotal =86.911 grad(E)=0.186 E(BOND)=53.504 E(ANGL)=38.021 | | E(DIHE)=11.946 E(IMPR)=5.500 E(VDW )=42.205 E(ELEC)=66.703 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=9.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1181.872 E(kin)=8477.199 temperature=501.490 | | Etotal =-9659.071 grad(E)=36.054 E(BOND)=2788.763 E(ANGL)=2388.385 | | E(DIHE)=2050.553 E(IMPR)=195.175 E(VDW )=621.201 E(ELEC)=-17796.810 | | E(HARM)=0.000 E(CDIH)=18.877 E(NCS )=0.000 E(NOE )=74.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=428.744 E(kin)=70.442 temperature=4.167 | | Etotal =432.894 grad(E)=0.573 E(BOND)=82.739 E(ANGL)=68.346 | | E(DIHE)=133.464 E(IMPR)=20.328 E(VDW )=97.606 E(ELEC)=316.772 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=12.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1992.792 E(kin)=8472.654 temperature=501.221 | | Etotal =-10465.446 grad(E)=35.240 E(BOND)=2664.788 E(ANGL)=2368.417 | | E(DIHE)=1914.680 E(IMPR)=209.328 E(VDW )=468.573 E(ELEC)=-18202.650 | | E(HARM)=0.000 E(CDIH)=18.280 E(NCS )=0.000 E(NOE )=93.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1876.135 E(kin)=8478.494 temperature=501.566 | | Etotal =-10354.629 grad(E)=35.379 E(BOND)=2682.805 E(ANGL)=2424.570 | | E(DIHE)=1908.978 E(IMPR)=219.014 E(VDW )=545.818 E(ELEC)=-18248.008 | | E(HARM)=0.000 E(CDIH)=23.688 E(NCS )=0.000 E(NOE )=88.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.057 E(kin)=51.959 temperature=3.074 | | Etotal =80.455 grad(E)=0.221 E(BOND)=41.127 E(ANGL)=47.455 | | E(DIHE)=10.000 E(IMPR)=8.266 E(VDW )=48.339 E(ELEC)=51.764 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=9.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1281.052 E(kin)=8477.384 temperature=501.500 | | Etotal =-9758.436 grad(E)=35.957 E(BOND)=2773.626 E(ANGL)=2393.554 | | E(DIHE)=2030.328 E(IMPR)=198.581 E(VDW )=610.432 E(ELEC)=-17861.267 | | E(HARM)=0.000 E(CDIH)=19.564 E(NCS )=0.000 E(NOE )=76.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=465.955 E(kin)=68.111 temperature=4.029 | | Etotal =469.885 grad(E)=0.586 E(BOND)=86.511 E(ANGL)=66.977 | | E(DIHE)=133.179 E(IMPR)=20.822 E(VDW )=95.894 E(ELEC)=333.648 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=12.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1981.521 E(kin)=8411.910 temperature=497.627 | | Etotal =-10393.431 grad(E)=35.478 E(BOND)=2711.291 E(ANGL)=2432.285 | | E(DIHE)=1910.801 E(IMPR)=239.913 E(VDW )=556.226 E(ELEC)=-18351.742 | | E(HARM)=0.000 E(CDIH)=19.603 E(NCS )=0.000 E(NOE )=88.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1993.659 E(kin)=8450.221 temperature=499.894 | | Etotal =-10443.881 grad(E)=35.236 E(BOND)=2673.401 E(ANGL)=2427.077 | | E(DIHE)=1916.837 E(IMPR)=232.342 E(VDW )=591.181 E(ELEC)=-18388.261 | | E(HARM)=0.000 E(CDIH)=21.807 E(NCS )=0.000 E(NOE )=81.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.443 E(kin)=45.119 temperature=2.669 | | Etotal =54.251 grad(E)=0.158 E(BOND)=38.572 E(ANGL)=34.542 | | E(DIHE)=14.555 E(IMPR)=9.566 E(VDW )=49.412 E(ELEC)=61.990 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=8.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1370.128 E(kin)=8473.989 temperature=501.300 | | Etotal =-9844.117 grad(E)=35.867 E(BOND)=2761.098 E(ANGL)=2397.745 | | E(DIHE)=2016.142 E(IMPR)=202.801 E(VDW )=608.026 E(ELEC)=-17927.141 | | E(HARM)=0.000 E(CDIH)=19.844 E(NCS )=0.000 E(NOE )=77.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=495.664 E(kin)=66.290 temperature=3.922 | | Etotal =494.923 grad(E)=0.601 E(BOND)=88.506 E(ANGL)=64.786 | | E(DIHE)=130.210 E(IMPR)=22.704 E(VDW )=91.607 E(ELEC)=358.137 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=12.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2162.999 E(kin)=8503.522 temperature=503.047 | | Etotal =-10666.521 grad(E)=35.034 E(BOND)=2662.524 E(ANGL)=2415.223 | | E(DIHE)=1905.947 E(IMPR)=218.769 E(VDW )=551.413 E(ELEC)=-18518.160 | | E(HARM)=0.000 E(CDIH)=19.587 E(NCS )=0.000 E(NOE )=78.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2109.741 E(kin)=8475.292 temperature=501.377 | | Etotal =-10585.034 grad(E)=35.048 E(BOND)=2657.647 E(ANGL)=2392.536 | | E(DIHE)=1911.925 E(IMPR)=226.812 E(VDW )=605.427 E(ELEC)=-18477.941 | | E(HARM)=0.000 E(CDIH)=22.690 E(NCS )=0.000 E(NOE )=75.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.794 E(kin)=36.116 temperature=2.137 | | Etotal =51.349 grad(E)=0.162 E(BOND)=36.955 E(ANGL)=40.937 | | E(DIHE)=11.318 E(IMPR)=4.567 E(VDW )=27.526 E(ELEC)=50.160 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=7.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1452.307 E(kin)=8474.134 temperature=501.308 | | Etotal =-9926.441 grad(E)=35.776 E(BOND)=2749.604 E(ANGL)=2397.166 | | E(DIHE)=2004.562 E(IMPR)=205.469 E(VDW )=607.737 E(ELEC)=-17988.341 | | E(HARM)=0.000 E(CDIH)=20.161 E(NCS )=0.000 E(NOE )=77.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=522.286 E(kin)=63.649 temperature=3.765 | | Etotal =521.770 grad(E)=0.624 E(BOND)=90.397 E(ANGL)=62.608 | | E(DIHE)=127.113 E(IMPR)=22.748 E(VDW )=86.858 E(ELEC)=379.807 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=12.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2286.227 E(kin)=8528.955 temperature=504.551 | | Etotal =-10815.182 grad(E)=35.185 E(BOND)=2685.123 E(ANGL)=2414.651 | | E(DIHE)=1923.938 E(IMPR)=200.284 E(VDW )=637.094 E(ELEC)=-18766.649 | | E(HARM)=0.000 E(CDIH)=22.293 E(NCS )=0.000 E(NOE )=68.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2226.514 E(kin)=8469.236 temperature=501.018 | | Etotal =-10695.750 grad(E)=34.984 E(BOND)=2657.429 E(ANGL)=2402.382 | | E(DIHE)=1912.101 E(IMPR)=205.899 E(VDW )=596.272 E(ELEC)=-18557.153 | | E(HARM)=0.000 E(CDIH)=18.410 E(NCS )=0.000 E(NOE )=68.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.607 E(kin)=45.416 temperature=2.687 | | Etotal =53.649 grad(E)=0.236 E(BOND)=39.870 E(ANGL)=32.722 | | E(DIHE)=8.921 E(IMPR)=7.018 E(VDW )=52.548 E(ELEC)=105.954 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=7.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1529.728 E(kin)=8473.644 temperature=501.279 | | Etotal =-10003.372 grad(E)=35.697 E(BOND)=2740.386 E(ANGL)=2397.688 | | E(DIHE)=1995.316 E(IMPR)=205.512 E(VDW )=606.591 E(ELEC)=-18045.222 | | E(HARM)=0.000 E(CDIH)=19.986 E(NCS )=0.000 E(NOE )=76.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=547.285 E(kin)=62.084 temperature=3.673 | | Etotal =546.418 grad(E)=0.643 E(BOND)=90.984 E(ANGL)=60.310 | | E(DIHE)=123.772 E(IMPR)=21.695 E(VDW )=84.130 E(ELEC)=400.088 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=12.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2388.269 E(kin)=8492.929 temperature=502.420 | | Etotal =-10881.198 grad(E)=34.717 E(BOND)=2605.941 E(ANGL)=2361.852 | | E(DIHE)=1933.292 E(IMPR)=206.298 E(VDW )=580.178 E(ELEC)=-18634.394 | | E(HARM)=0.000 E(CDIH)=18.083 E(NCS )=0.000 E(NOE )=47.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2372.082 E(kin)=8462.300 temperature=500.608 | | Etotal =-10834.382 grad(E)=34.875 E(BOND)=2638.559 E(ANGL)=2343.427 | | E(DIHE)=1906.564 E(IMPR)=204.005 E(VDW )=574.034 E(ELEC)=-18594.625 | | E(HARM)=0.000 E(CDIH)=19.948 E(NCS )=0.000 E(NOE )=73.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.874 E(kin)=43.486 temperature=2.572 | | Etotal =41.074 grad(E)=0.209 E(BOND)=39.179 E(ANGL)=37.128 | | E(DIHE)=12.858 E(IMPR)=5.159 E(VDW )=27.713 E(ELEC)=45.450 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=11.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1606.306 E(kin)=8472.613 temperature=501.218 | | Etotal =-10078.918 grad(E)=35.622 E(BOND)=2731.129 E(ANGL)=2392.755 | | E(DIHE)=1987.248 E(IMPR)=205.375 E(VDW )=603.631 E(ELEC)=-18095.168 | | E(HARM)=0.000 E(CDIH)=19.982 E(NCS )=0.000 E(NOE )=76.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=575.309 E(kin)=60.717 temperature=3.592 | | Etotal =573.284 grad(E)=0.660 E(BOND)=92.315 E(ANGL)=60.624 | | E(DIHE)=120.800 E(IMPR)=20.748 E(VDW )=81.190 E(ELEC)=413.100 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=11.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2301.877 E(kin)=8402.184 temperature=497.052 | | Etotal =-10704.062 grad(E)=35.265 E(BOND)=2640.818 E(ANGL)=2343.618 | | E(DIHE)=1959.356 E(IMPR)=211.784 E(VDW )=606.611 E(ELEC)=-18555.978 | | E(HARM)=0.000 E(CDIH)=16.343 E(NCS )=0.000 E(NOE )=73.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2374.547 E(kin)=8440.844 temperature=499.339 | | Etotal =-10815.391 grad(E)=34.917 E(BOND)=2639.920 E(ANGL)=2337.602 | | E(DIHE)=1933.828 E(IMPR)=217.842 E(VDW )=575.262 E(ELEC)=-18608.695 | | E(HARM)=0.000 E(CDIH)=19.575 E(NCS )=0.000 E(NOE )=69.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.154 E(kin)=43.605 temperature=2.580 | | Etotal =59.387 grad(E)=0.197 E(BOND)=39.324 E(ANGL)=32.837 | | E(DIHE)=18.550 E(IMPR)=9.295 E(VDW )=15.838 E(ELEC)=27.672 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=11.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1670.326 E(kin)=8469.965 temperature=501.062 | | Etotal =-10140.291 grad(E)=35.563 E(BOND)=2723.528 E(ANGL)=2388.159 | | E(DIHE)=1982.796 E(IMPR)=206.414 E(VDW )=601.267 E(ELEC)=-18137.962 | | E(HARM)=0.000 E(CDIH)=19.948 E(NCS )=0.000 E(NOE )=75.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=590.422 E(kin)=60.124 temperature=3.557 | | Etotal =585.657 grad(E)=0.663 E(BOND)=92.608 E(ANGL)=60.756 | | E(DIHE)=116.719 E(IMPR)=20.339 E(VDW )=78.262 E(ELEC)=420.285 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=12.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2345.665 E(kin)=8440.895 temperature=499.342 | | Etotal =-10786.560 grad(E)=35.055 E(BOND)=2604.977 E(ANGL)=2375.513 | | E(DIHE)=1903.788 E(IMPR)=220.139 E(VDW )=636.975 E(ELEC)=-18611.007 | | E(HARM)=0.000 E(CDIH)=17.886 E(NCS )=0.000 E(NOE )=65.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2303.537 E(kin)=8457.723 temperature=500.337 | | Etotal =-10761.261 grad(E)=35.007 E(BOND)=2644.051 E(ANGL)=2351.631 | | E(DIHE)=1931.432 E(IMPR)=209.138 E(VDW )=589.528 E(ELEC)=-18574.187 | | E(HARM)=0.000 E(CDIH)=21.582 E(NCS )=0.000 E(NOE )=65.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.968 E(kin)=49.382 temperature=2.921 | | Etotal =54.850 grad(E)=0.211 E(BOND)=34.297 E(ANGL)=34.472 | | E(DIHE)=15.758 E(IMPR)=6.743 E(VDW )=33.167 E(ELEC)=60.537 | | E(HARM)=0.000 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=4.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1719.034 E(kin)=8469.023 temperature=501.006 | | Etotal =-10188.058 grad(E)=35.521 E(BOND)=2717.415 E(ANGL)=2385.349 | | E(DIHE)=1978.845 E(IMPR)=206.623 E(VDW )=600.364 E(ELEC)=-18171.518 | | E(HARM)=0.000 E(CDIH)=20.074 E(NCS )=0.000 E(NOE )=74.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=591.873 E(kin)=59.457 temperature=3.517 | | Etotal =586.704 grad(E)=0.657 E(BOND)=91.954 E(ANGL)=59.945 | | E(DIHE)=113.057 E(IMPR)=19.644 E(VDW )=75.817 E(ELEC)=420.530 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2483.085 E(kin)=8461.625 temperature=500.568 | | Etotal =-10944.710 grad(E)=34.664 E(BOND)=2650.574 E(ANGL)=2319.337 | | E(DIHE)=1907.524 E(IMPR)=221.951 E(VDW )=425.527 E(ELEC)=-18556.179 | | E(HARM)=0.000 E(CDIH)=18.446 E(NCS )=0.000 E(NOE )=68.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2412.541 E(kin)=8468.583 temperature=500.980 | | Etotal =-10881.124 grad(E)=34.875 E(BOND)=2638.010 E(ANGL)=2341.717 | | E(DIHE)=1902.933 E(IMPR)=204.919 E(VDW )=518.604 E(ELEC)=-18578.433 | | E(HARM)=0.000 E(CDIH)=20.118 E(NCS )=0.000 E(NOE )=71.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.396 E(kin)=45.308 temperature=2.680 | | Etotal =55.800 grad(E)=0.257 E(BOND)=37.086 E(ANGL)=40.533 | | E(DIHE)=12.365 E(IMPR)=11.445 E(VDW )=52.155 E(ELEC)=46.215 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=9.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1768.571 E(kin)=8468.992 temperature=501.004 | | Etotal =-10237.563 grad(E)=35.474 E(BOND)=2711.743 E(ANGL)=2382.232 | | E(DIHE)=1973.423 E(IMPR)=206.502 E(VDW )=594.524 E(ELEC)=-18200.583 | | E(HARM)=0.000 E(CDIH)=20.077 E(NCS )=0.000 E(NOE )=74.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=597.730 E(kin)=58.560 temperature=3.464 | | Etotal =593.056 grad(E)=0.658 E(BOND)=91.477 E(ANGL)=59.836 | | E(DIHE)=110.734 E(IMPR)=19.180 E(VDW )=77.300 E(ELEC)=418.746 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=11.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2425.205 E(kin)=8478.980 temperature=501.595 | | Etotal =-10904.185 grad(E)=34.772 E(BOND)=2648.685 E(ANGL)=2295.628 | | E(DIHE)=1897.380 E(IMPR)=220.302 E(VDW )=491.029 E(ELEC)=-18557.356 | | E(HARM)=0.000 E(CDIH)=26.193 E(NCS )=0.000 E(NOE )=73.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2439.403 E(kin)=8445.458 temperature=499.612 | | Etotal =-10884.861 grad(E)=34.851 E(BOND)=2618.167 E(ANGL)=2356.472 | | E(DIHE)=1897.094 E(IMPR)=218.240 E(VDW )=438.084 E(ELEC)=-18506.632 | | E(HARM)=0.000 E(CDIH)=20.427 E(NCS )=0.000 E(NOE )=73.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.285 E(kin)=45.952 temperature=2.718 | | Etotal =54.707 grad(E)=0.336 E(BOND)=45.404 E(ANGL)=39.910 | | E(DIHE)=9.253 E(IMPR)=2.997 E(VDW )=26.750 E(ELEC)=47.798 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=4.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1813.293 E(kin)=8467.423 temperature=500.911 | | Etotal =-10280.716 grad(E)=35.433 E(BOND)=2705.505 E(ANGL)=2380.515 | | E(DIHE)=1968.334 E(IMPR)=207.284 E(VDW )=584.094 E(ELEC)=-18220.986 | | E(HARM)=0.000 E(CDIH)=20.100 E(NCS )=0.000 E(NOE )=74.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=601.276 E(kin)=58.102 temperature=3.437 | | Etotal =595.431 grad(E)=0.660 E(BOND)=92.154 E(ANGL)=59.069 | | E(DIHE)=108.686 E(IMPR)=18.775 E(VDW )=84.542 E(ELEC)=411.872 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=11.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2477.750 E(kin)=8410.579 temperature=497.548 | | Etotal =-10888.329 grad(E)=34.697 E(BOND)=2670.017 E(ANGL)=2319.924 | | E(DIHE)=1893.800 E(IMPR)=197.050 E(VDW )=423.548 E(ELEC)=-18490.161 | | E(HARM)=0.000 E(CDIH)=21.581 E(NCS )=0.000 E(NOE )=75.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2464.629 E(kin)=8456.068 temperature=500.239 | | Etotal =-10920.698 grad(E)=34.850 E(BOND)=2624.919 E(ANGL)=2352.934 | | E(DIHE)=1885.147 E(IMPR)=217.089 E(VDW )=434.155 E(ELEC)=-18527.069 | | E(HARM)=0.000 E(CDIH)=21.149 E(NCS )=0.000 E(NOE )=70.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.282 E(kin)=51.260 temperature=3.032 | | Etotal =53.589 grad(E)=0.363 E(BOND)=48.127 E(ANGL)=54.996 | | E(DIHE)=6.099 E(IMPR)=6.929 E(VDW )=47.307 E(ELEC)=65.499 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=7.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1854.001 E(kin)=8466.713 temperature=500.869 | | Etotal =-10320.715 grad(E)=35.396 E(BOND)=2700.468 E(ANGL)=2378.791 | | E(DIHE)=1963.135 E(IMPR)=207.897 E(VDW )=574.723 E(ELEC)=-18240.116 | | E(HARM)=0.000 E(CDIH)=20.166 E(NCS )=0.000 E(NOE )=74.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=603.175 E(kin)=57.764 temperature=3.417 | | Etotal =597.125 grad(E)=0.661 E(BOND)=92.124 E(ANGL)=59.201 | | E(DIHE)=107.155 E(IMPR)=18.415 E(VDW )=90.321 E(ELEC)=405.948 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=11.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2562.694 E(kin)=8440.126 temperature=499.296 | | Etotal =-11002.820 grad(E)=35.237 E(BOND)=2640.892 E(ANGL)=2358.299 | | E(DIHE)=1911.972 E(IMPR)=196.458 E(VDW )=423.239 E(ELEC)=-18617.678 | | E(HARM)=0.000 E(CDIH)=24.658 E(NCS )=0.000 E(NOE )=59.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2524.850 E(kin)=8465.918 temperature=500.822 | | Etotal =-10990.768 grad(E)=34.806 E(BOND)=2613.091 E(ANGL)=2316.077 | | E(DIHE)=1909.159 E(IMPR)=194.932 E(VDW )=396.434 E(ELEC)=-18517.114 | | E(HARM)=0.000 E(CDIH)=25.328 E(NCS )=0.000 E(NOE )=71.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.382 E(kin)=55.023 temperature=3.255 | | Etotal =68.124 grad(E)=0.304 E(BOND)=45.383 E(ANGL)=40.931 | | E(DIHE)=6.091 E(IMPR)=5.248 E(VDW )=16.562 E(ELEC)=57.839 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=6.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1893.463 E(kin)=8466.667 temperature=500.866 | | Etotal =-10360.130 grad(E)=35.362 E(BOND)=2695.328 E(ANGL)=2375.102 | | E(DIHE)=1959.960 E(IMPR)=207.134 E(VDW )=564.236 E(ELEC)=-18256.410 | | E(HARM)=0.000 E(CDIH)=20.470 E(NCS )=0.000 E(NOE )=74.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=606.195 E(kin)=57.606 temperature=3.408 | | Etotal =600.594 grad(E)=0.660 E(BOND)=92.366 E(ANGL)=60.124 | | E(DIHE)=104.739 E(IMPR)=18.168 E(VDW )=97.231 E(ELEC)=399.431 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=11.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2803.517 E(kin)=8487.122 temperature=502.077 | | Etotal =-11290.639 grad(E)=34.309 E(BOND)=2551.427 E(ANGL)=2339.075 | | E(DIHE)=1869.709 E(IMPR)=196.677 E(VDW )=364.347 E(ELEC)=-18710.655 | | E(HARM)=0.000 E(CDIH)=22.425 E(NCS )=0.000 E(NOE )=76.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2665.302 E(kin)=8481.397 temperature=501.738 | | Etotal =-11146.699 grad(E)=34.640 E(BOND)=2603.401 E(ANGL)=2311.039 | | E(DIHE)=1885.042 E(IMPR)=199.842 E(VDW )=412.740 E(ELEC)=-18641.420 | | E(HARM)=0.000 E(CDIH)=18.002 E(NCS )=0.000 E(NOE )=64.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.222 E(kin)=42.541 temperature=2.517 | | Etotal =75.524 grad(E)=0.232 E(BOND)=38.823 E(ANGL)=43.645 | | E(DIHE)=13.710 E(IMPR)=5.167 E(VDW )=20.401 E(ELEC)=43.488 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=8.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1936.343 E(kin)=8467.485 temperature=500.915 | | Etotal =-10403.828 grad(E)=35.322 E(BOND)=2690.221 E(ANGL)=2371.543 | | E(DIHE)=1955.798 E(IMPR)=206.729 E(VDW )=555.819 E(ELEC)=-18277.800 | | E(HARM)=0.000 E(CDIH)=20.333 E(NCS )=0.000 E(NOE )=73.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=615.211 E(kin)=56.974 temperature=3.370 | | Etotal =611.108 grad(E)=0.665 E(BOND)=92.653 E(ANGL)=61.116 | | E(DIHE)=103.275 E(IMPR)=17.777 E(VDW )=100.777 E(ELEC)=398.201 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=11.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2513.749 E(kin)=8453.313 temperature=500.076 | | Etotal =-10967.061 grad(E)=34.864 E(BOND)=2562.684 E(ANGL)=2347.217 | | E(DIHE)=1898.943 E(IMPR)=223.791 E(VDW )=279.468 E(ELEC)=-18356.264 | | E(HARM)=0.000 E(CDIH)=17.288 E(NCS )=0.000 E(NOE )=59.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2677.926 E(kin)=8416.058 temperature=497.873 | | Etotal =-11093.984 grad(E)=34.585 E(BOND)=2589.968 E(ANGL)=2324.700 | | E(DIHE)=1874.490 E(IMPR)=207.078 E(VDW )=347.460 E(ELEC)=-18524.998 | | E(HARM)=0.000 E(CDIH)=16.134 E(NCS )=0.000 E(NOE )=71.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.302 E(kin)=57.506 temperature=3.402 | | Etotal =123.885 grad(E)=0.261 E(BOND)=38.402 E(ANGL)=47.241 | | E(DIHE)=20.526 E(IMPR)=9.031 E(VDW )=55.195 E(ELEC)=105.128 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=5.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1975.374 E(kin)=8464.778 temperature=500.755 | | Etotal =-10440.152 grad(E)=35.283 E(BOND)=2684.945 E(ANGL)=2369.078 | | E(DIHE)=1951.518 E(IMPR)=206.748 E(VDW )=544.853 E(ELEC)=-18290.810 | | E(HARM)=0.000 E(CDIH)=20.112 E(NCS )=0.000 E(NOE )=73.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=621.783 E(kin)=58.147 temperature=3.440 | | Etotal =615.106 grad(E)=0.670 E(BOND)=93.336 E(ANGL)=61.363 | | E(DIHE)=102.256 E(IMPR)=17.427 E(VDW )=109.300 E(ELEC)=392.234 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=11.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2451.004 E(kin)=8455.488 temperature=500.205 | | Etotal =-10906.492 grad(E)=35.146 E(BOND)=2591.743 E(ANGL)=2382.960 | | E(DIHE)=1868.605 E(IMPR)=206.982 E(VDW )=241.515 E(ELEC)=-18273.508 | | E(HARM)=0.000 E(CDIH)=26.762 E(NCS )=0.000 E(NOE )=48.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2547.871 E(kin)=8445.265 temperature=499.600 | | Etotal =-10993.136 grad(E)=34.732 E(BOND)=2601.432 E(ANGL)=2342.987 | | E(DIHE)=1898.638 E(IMPR)=212.518 E(VDW )=259.297 E(ELEC)=-18389.585 | | E(HARM)=0.000 E(CDIH)=19.307 E(NCS )=0.000 E(NOE )=62.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.737 E(kin)=53.962 temperature=3.192 | | Etotal =77.999 grad(E)=0.255 E(BOND)=42.390 E(ANGL)=43.927 | | E(DIHE)=17.270 E(IMPR)=5.928 E(VDW )=14.525 E(ELEC)=56.182 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=4.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2003.998 E(kin)=8463.803 temperature=500.697 | | Etotal =-10467.801 grad(E)=35.255 E(BOND)=2680.769 E(ANGL)=2367.773 | | E(DIHE)=1948.874 E(IMPR)=207.036 E(VDW )=530.575 E(ELEC)=-18295.749 | | E(HARM)=0.000 E(CDIH)=20.071 E(NCS )=0.000 E(NOE )=72.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=618.867 E(kin)=58.101 temperature=3.437 | | Etotal =611.773 grad(E)=0.667 E(BOND)=93.258 E(ANGL)=60.877 | | E(DIHE)=100.405 E(IMPR)=17.084 E(VDW )=123.422 E(ELEC)=383.114 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=11.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2496.194 E(kin)=8530.257 temperature=504.628 | | Etotal =-11026.451 grad(E)=35.048 E(BOND)=2578.639 E(ANGL)=2344.588 | | E(DIHE)=1885.961 E(IMPR)=186.482 E(VDW )=411.407 E(ELEC)=-18535.300 | | E(HARM)=0.000 E(CDIH)=18.853 E(NCS )=0.000 E(NOE )=82.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2460.485 E(kin)=8459.978 temperature=500.471 | | Etotal =-10920.462 grad(E)=34.852 E(BOND)=2625.024 E(ANGL)=2372.645 | | E(DIHE)=1885.671 E(IMPR)=193.974 E(VDW )=382.448 E(ELEC)=-18464.253 | | E(HARM)=0.000 E(CDIH)=17.824 E(NCS )=0.000 E(NOE )=66.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.103 E(kin)=49.152 temperature=2.908 | | Etotal =52.561 grad(E)=0.247 E(BOND)=43.610 E(ANGL)=45.882 | | E(DIHE)=7.975 E(IMPR)=4.313 E(VDW )=60.102 E(ELEC)=85.248 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=10.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2025.736 E(kin)=8463.620 temperature=500.686 | | Etotal =-10489.356 grad(E)=35.236 E(BOND)=2678.115 E(ANGL)=2368.005 | | E(DIHE)=1945.865 E(IMPR)=206.414 E(VDW )=523.521 E(ELEC)=-18303.773 | | E(HARM)=0.000 E(CDIH)=19.964 E(NCS )=0.000 E(NOE )=72.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=611.736 E(kin)=57.712 temperature=3.414 | | Etotal =604.871 grad(E)=0.659 E(BOND)=92.274 E(ANGL)=60.256 | | E(DIHE)=98.921 E(IMPR)=16.928 E(VDW )=125.199 E(ELEC)=376.059 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=11.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2648.269 E(kin)=8431.992 temperature=498.815 | | Etotal =-11080.260 grad(E)=35.076 E(BOND)=2635.564 E(ANGL)=2336.518 | | E(DIHE)=1897.475 E(IMPR)=174.426 E(VDW )=386.275 E(ELEC)=-18586.990 | | E(HARM)=0.000 E(CDIH)=20.584 E(NCS )=0.000 E(NOE )=55.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2570.545 E(kin)=8468.179 temperature=500.956 | | Etotal =-11038.724 grad(E)=34.873 E(BOND)=2621.815 E(ANGL)=2323.059 | | E(DIHE)=1899.370 E(IMPR)=193.735 E(VDW )=401.327 E(ELEC)=-18565.136 | | E(HARM)=0.000 E(CDIH)=18.688 E(NCS )=0.000 E(NOE )=68.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.055 E(kin)=55.473 temperature=3.282 | | Etotal =67.421 grad(E)=0.174 E(BOND)=37.463 E(ANGL)=24.207 | | E(DIHE)=6.708 E(IMPR)=8.919 E(VDW )=14.367 E(ELEC)=51.357 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=11.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2050.500 E(kin)=8463.828 temperature=500.699 | | Etotal =-10514.328 grad(E)=35.220 E(BOND)=2675.555 E(ANGL)=2365.962 | | E(DIHE)=1943.751 E(IMPR)=205.838 E(VDW )=517.967 E(ELEC)=-18315.653 | | E(HARM)=0.000 E(CDIH)=19.906 E(NCS )=0.000 E(NOE )=72.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=608.416 E(kin)=57.620 temperature=3.409 | | Etotal =602.113 grad(E)=0.649 E(BOND)=91.262 E(ANGL)=59.834 | | E(DIHE)=97.141 E(IMPR)=16.856 E(VDW )=124.978 E(ELEC)=371.586 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=11.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2662.763 E(kin)=8459.999 temperature=500.472 | | Etotal =-11122.763 grad(E)=34.827 E(BOND)=2589.554 E(ANGL)=2246.003 | | E(DIHE)=1847.736 E(IMPR)=199.046 E(VDW )=339.356 E(ELEC)=-18427.306 | | E(HARM)=0.000 E(CDIH)=11.475 E(NCS )=0.000 E(NOE )=71.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2636.099 E(kin)=8453.514 temperature=500.088 | | Etotal =-11089.613 grad(E)=34.839 E(BOND)=2621.543 E(ANGL)=2296.746 | | E(DIHE)=1874.923 E(IMPR)=189.176 E(VDW )=384.491 E(ELEC)=-18541.422 | | E(HARM)=0.000 E(CDIH)=18.184 E(NCS )=0.000 E(NOE )=66.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.651 E(kin)=39.601 temperature=2.343 | | Etotal =42.950 grad(E)=0.222 E(BOND)=41.436 E(ANGL)=44.188 | | E(DIHE)=18.261 E(IMPR)=9.461 E(VDW )=26.372 E(ELEC)=53.425 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=8.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2075.961 E(kin)=8463.379 temperature=500.672 | | Etotal =-10539.340 grad(E)=35.203 E(BOND)=2673.207 E(ANGL)=2362.953 | | E(DIHE)=1940.759 E(IMPR)=205.113 E(VDW )=512.164 E(ELEC)=-18325.469 | | E(HARM)=0.000 E(CDIH)=19.831 E(NCS )=0.000 E(NOE )=72.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=606.921 E(kin)=56.994 temperature=3.372 | | Etotal =600.517 grad(E)=0.641 E(BOND)=90.347 E(ANGL)=60.898 | | E(DIHE)=96.112 E(IMPR)=16.948 E(VDW )=125.346 E(ELEC)=366.492 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=11.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2661.547 E(kin)=8472.465 temperature=501.209 | | Etotal =-11134.012 grad(E)=34.893 E(BOND)=2625.937 E(ANGL)=2266.720 | | E(DIHE)=1888.318 E(IMPR)=200.768 E(VDW )=292.315 E(ELEC)=-18488.386 | | E(HARM)=0.000 E(CDIH)=17.973 E(NCS )=0.000 E(NOE )=62.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2602.556 E(kin)=8452.558 temperature=500.032 | | Etotal =-11055.114 grad(E)=34.886 E(BOND)=2617.932 E(ANGL)=2272.735 | | E(DIHE)=1872.002 E(IMPR)=204.199 E(VDW )=282.840 E(ELEC)=-18387.333 | | E(HARM)=0.000 E(CDIH)=19.150 E(NCS )=0.000 E(NOE )=63.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.794 E(kin)=49.756 temperature=2.943 | | Etotal =60.908 grad(E)=0.189 E(BOND)=39.625 E(ANGL)=44.297 | | E(DIHE)=11.651 E(IMPR)=2.795 E(VDW )=25.751 E(ELEC)=50.304 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=2.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2097.902 E(kin)=8462.928 temperature=500.645 | | Etotal =-10560.831 grad(E)=35.190 E(BOND)=2670.904 E(ANGL)=2359.194 | | E(DIHE)=1937.894 E(IMPR)=205.075 E(VDW )=502.609 E(ELEC)=-18328.047 | | E(HARM)=0.000 E(CDIH)=19.803 E(NCS )=0.000 E(NOE )=71.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=603.449 E(kin)=56.752 temperature=3.357 | | Etotal =596.969 grad(E)=0.632 E(BOND)=89.498 E(ANGL)=62.935 | | E(DIHE)=95.116 E(IMPR)=16.602 E(VDW )=131.089 E(ELEC)=359.136 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=11.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2600.678 E(kin)=8366.621 temperature=494.948 | | Etotal =-10967.298 grad(E)=35.369 E(BOND)=2670.200 E(ANGL)=2274.156 | | E(DIHE)=1855.894 E(IMPR)=199.144 E(VDW )=386.897 E(ELEC)=-18443.571 | | E(HARM)=0.000 E(CDIH)=21.275 E(NCS )=0.000 E(NOE )=68.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2624.856 E(kin)=8443.612 temperature=499.503 | | Etotal =-11068.467 grad(E)=34.869 E(BOND)=2628.432 E(ANGL)=2255.480 | | E(DIHE)=1883.412 E(IMPR)=205.602 E(VDW )=343.546 E(ELEC)=-18466.531 | | E(HARM)=0.000 E(CDIH)=20.435 E(NCS )=0.000 E(NOE )=61.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.341 E(kin)=39.937 temperature=2.363 | | Etotal =47.197 grad(E)=0.256 E(BOND)=46.516 E(ANGL)=28.926 | | E(DIHE)=11.177 E(IMPR)=4.284 E(VDW )=23.714 E(ELEC)=31.846 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=4.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2118.980 E(kin)=8462.156 temperature=500.600 | | Etotal =-10581.136 grad(E)=35.177 E(BOND)=2669.205 E(ANGL)=2355.045 | | E(DIHE)=1935.715 E(IMPR)=205.096 E(VDW )=496.246 E(ELEC)=-18333.586 | | E(HARM)=0.000 E(CDIH)=19.828 E(NCS )=0.000 E(NOE )=71.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=600.235 E(kin)=56.304 temperature=3.331 | | Etotal =593.382 grad(E)=0.624 E(BOND)=88.574 E(ANGL)=65.184 | | E(DIHE)=93.831 E(IMPR)=16.289 E(VDW )=132.254 E(ELEC)=352.982 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=11.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2529.955 E(kin)=8344.892 temperature=493.663 | | Etotal =-10874.847 grad(E)=35.205 E(BOND)=2586.037 E(ANGL)=2368.511 | | E(DIHE)=1886.615 E(IMPR)=187.969 E(VDW )=213.313 E(ELEC)=-18215.658 | | E(HARM)=0.000 E(CDIH)=25.795 E(NCS )=0.000 E(NOE )=72.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2554.799 E(kin)=8441.832 temperature=499.397 | | Etotal =-10996.631 grad(E)=34.874 E(BOND)=2624.350 E(ANGL)=2279.455 | | E(DIHE)=1871.541 E(IMPR)=192.414 E(VDW )=284.006 E(ELEC)=-18342.478 | | E(HARM)=0.000 E(CDIH)=18.306 E(NCS )=0.000 E(NOE )=75.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.140 E(kin)=49.622 temperature=2.935 | | Etotal =52.529 grad(E)=0.291 E(BOND)=42.713 E(ANGL)=38.391 | | E(DIHE)=11.031 E(IMPR)=6.016 E(VDW )=88.831 E(ELEC)=81.859 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=6.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2135.743 E(kin)=8461.374 temperature=500.553 | | Etotal =-10597.117 grad(E)=35.165 E(BOND)=2667.480 E(ANGL)=2352.138 | | E(DIHE)=1933.246 E(IMPR)=204.609 E(VDW )=488.083 E(ELEC)=-18333.928 | | E(HARM)=0.000 E(CDIH)=19.770 E(NCS )=0.000 E(NOE )=71.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=594.537 E(kin)=56.198 temperature=3.325 | | Etotal =587.410 grad(E)=0.618 E(BOND)=87.682 E(ANGL)=65.981 | | E(DIHE)=92.858 E(IMPR)=16.201 E(VDW )=137.069 E(ELEC)=346.504 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=10.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2544.719 E(kin)=8382.183 temperature=495.869 | | Etotal =-10926.902 grad(E)=35.271 E(BOND)=2699.561 E(ANGL)=2299.723 | | E(DIHE)=1863.275 E(IMPR)=202.725 E(VDW )=296.290 E(ELEC)=-18363.382 | | E(HARM)=0.000 E(CDIH)=16.189 E(NCS )=0.000 E(NOE )=58.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2465.198 E(kin)=8455.414 temperature=500.201 | | Etotal =-10920.613 grad(E)=34.967 E(BOND)=2625.767 E(ANGL)=2336.477 | | E(DIHE)=1888.386 E(IMPR)=197.939 E(VDW )=240.735 E(ELEC)=-18289.862 | | E(HARM)=0.000 E(CDIH)=20.133 E(NCS )=0.000 E(NOE )=59.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.092 E(kin)=52.703 temperature=3.118 | | Etotal =63.088 grad(E)=0.186 E(BOND)=36.842 E(ANGL)=37.207 | | E(DIHE)=10.105 E(IMPR)=8.419 E(VDW )=27.891 E(ELEC)=64.691 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=5.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2147.945 E(kin)=8461.153 temperature=500.540 | | Etotal =-10609.098 grad(E)=35.158 E(BOND)=2665.935 E(ANGL)=2351.558 | | E(DIHE)=1931.585 E(IMPR)=204.361 E(VDW )=478.922 E(ELEC)=-18332.296 | | E(HARM)=0.000 E(CDIH)=19.783 E(NCS )=0.000 E(NOE )=71.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=586.777 E(kin)=56.083 temperature=3.318 | | Etotal =579.785 grad(E)=0.608 E(BOND)=86.694 E(ANGL)=65.209 | | E(DIHE)=91.536 E(IMPR)=16.030 E(VDW )=142.488 E(ELEC)=340.356 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=11.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2706.908 E(kin)=8376.471 temperature=495.531 | | Etotal =-11083.379 grad(E)=34.751 E(BOND)=2615.522 E(ANGL)=2330.266 | | E(DIHE)=1837.161 E(IMPR)=194.780 E(VDW )=293.032 E(ELEC)=-18443.395 | | E(HARM)=0.000 E(CDIH)=10.879 E(NCS )=0.000 E(NOE )=78.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2643.387 E(kin)=8470.609 temperature=501.100 | | Etotal =-11113.997 grad(E)=34.814 E(BOND)=2615.475 E(ANGL)=2304.653 | | E(DIHE)=1856.050 E(IMPR)=188.666 E(VDW )=327.324 E(ELEC)=-18495.170 | | E(HARM)=0.000 E(CDIH)=21.178 E(NCS )=0.000 E(NOE )=67.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.085 E(kin)=51.875 temperature=3.069 | | Etotal =79.717 grad(E)=0.271 E(BOND)=42.258 E(ANGL)=42.625 | | E(DIHE)=12.041 E(IMPR)=6.283 E(VDW )=29.668 E(ELEC)=61.246 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=4.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2165.639 E(kin)=8461.491 temperature=500.560 | | Etotal =-10627.130 grad(E)=35.146 E(BOND)=2664.133 E(ANGL)=2349.883 | | E(DIHE)=1928.887 E(IMPR)=203.801 E(VDW )=473.508 E(ELEC)=-18338.113 | | E(HARM)=0.000 E(CDIH)=19.833 E(NCS )=0.000 E(NOE )=70.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=583.652 E(kin)=55.966 temperature=3.311 | | Etotal =577.192 grad(E)=0.603 E(BOND)=86.016 E(ANGL)=65.123 | | E(DIHE)=91.001 E(IMPR)=16.052 E(VDW )=142.831 E(ELEC)=335.786 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=10.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2621.434 E(kin)=8445.557 temperature=499.618 | | Etotal =-11066.991 grad(E)=34.791 E(BOND)=2634.073 E(ANGL)=2291.624 | | E(DIHE)=1857.673 E(IMPR)=187.987 E(VDW )=240.921 E(ELEC)=-18370.160 | | E(HARM)=0.000 E(CDIH)=26.283 E(NCS )=0.000 E(NOE )=64.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2617.706 E(kin)=8443.474 temperature=499.494 | | Etotal =-11061.180 grad(E)=34.859 E(BOND)=2607.554 E(ANGL)=2315.803 | | E(DIHE)=1856.541 E(IMPR)=195.623 E(VDW )=270.527 E(ELEC)=-18407.762 | | E(HARM)=0.000 E(CDIH)=20.207 E(NCS )=0.000 E(NOE )=80.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.087 E(kin)=50.906 temperature=3.011 | | Etotal =53.063 grad(E)=0.317 E(BOND)=41.319 E(ANGL)=45.764 | | E(DIHE)=12.586 E(IMPR)=5.912 E(VDW )=20.562 E(ELEC)=32.815 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=10.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2181.228 E(kin)=8460.870 temperature=500.524 | | Etotal =-10642.097 grad(E)=35.136 E(BOND)=2662.182 E(ANGL)=2348.707 | | E(DIHE)=1926.392 E(IMPR)=203.519 E(VDW )=466.509 E(ELEC)=-18340.515 | | E(HARM)=0.000 E(CDIH)=19.846 E(NCS )=0.000 E(NOE )=71.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=579.437 E(kin)=55.896 temperature=3.307 | | Etotal =572.741 grad(E)=0.598 E(BOND)=85.494 E(ANGL)=64.851 | | E(DIHE)=90.418 E(IMPR)=15.881 E(VDW )=145.201 E(ELEC)=330.247 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=10.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2559.139 E(kin)=8521.934 temperature=504.136 | | Etotal =-11081.073 grad(E)=34.429 E(BOND)=2594.285 E(ANGL)=2333.625 | | E(DIHE)=1865.316 E(IMPR)=175.888 E(VDW )=224.898 E(ELEC)=-18359.349 | | E(HARM)=0.000 E(CDIH)=21.058 E(NCS )=0.000 E(NOE )=63.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2546.180 E(kin)=8444.424 temperature=499.551 | | Etotal =-10990.604 grad(E)=34.930 E(BOND)=2621.145 E(ANGL)=2336.226 | | E(DIHE)=1853.806 E(IMPR)=190.696 E(VDW )=246.875 E(ELEC)=-18321.982 | | E(HARM)=0.000 E(CDIH)=22.478 E(NCS )=0.000 E(NOE )=60.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.612 E(kin)=47.780 temperature=2.827 | | Etotal =54.987 grad(E)=0.304 E(BOND)=37.437 E(ANGL)=38.162 | | E(DIHE)=8.436 E(IMPR)=8.734 E(VDW )=14.548 E(ELEC)=31.295 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=7.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2193.393 E(kin)=8460.322 temperature=500.491 | | Etotal =-10653.714 grad(E)=35.129 E(BOND)=2660.814 E(ANGL)=2348.291 | | E(DIHE)=1923.973 E(IMPR)=203.091 E(VDW )=459.187 E(ELEC)=-18339.897 | | E(HARM)=0.000 E(CDIH)=19.934 E(NCS )=0.000 E(NOE )=70.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=573.498 E(kin)=55.723 temperature=3.296 | | Etotal =566.668 grad(E)=0.591 E(BOND)=84.655 E(ANGL)=64.180 | | E(DIHE)=89.861 E(IMPR)=15.864 E(VDW )=148.129 E(ELEC)=324.764 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=11.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2561.784 E(kin)=8447.409 temperature=499.727 | | Etotal =-11009.192 grad(E)=34.610 E(BOND)=2647.901 E(ANGL)=2271.253 | | E(DIHE)=1884.433 E(IMPR)=180.557 E(VDW )=142.641 E(ELEC)=-18221.311 | | E(HARM)=0.000 E(CDIH)=15.628 E(NCS )=0.000 E(NOE )=69.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2576.792 E(kin)=8450.620 temperature=499.917 | | Etotal =-11027.412 grad(E)=34.907 E(BOND)=2624.791 E(ANGL)=2307.279 | | E(DIHE)=1862.440 E(IMPR)=181.220 E(VDW )=201.722 E(ELEC)=-18300.913 | | E(HARM)=0.000 E(CDIH)=21.353 E(NCS )=0.000 E(NOE )=74.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.097 E(kin)=46.422 temperature=2.746 | | Etotal =52.020 grad(E)=0.301 E(BOND)=35.999 E(ANGL)=42.718 | | E(DIHE)=7.161 E(IMPR)=6.652 E(VDW )=30.362 E(ELEC)=40.649 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=12.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2205.760 E(kin)=8460.009 temperature=500.473 | | Etotal =-10665.769 grad(E)=35.122 E(BOND)=2659.652 E(ANGL)=2346.968 | | E(DIHE)=1921.988 E(IMPR)=202.386 E(VDW )=450.882 E(ELEC)=-18338.639 | | E(HARM)=0.000 E(CDIH)=19.979 E(NCS )=0.000 E(NOE )=71.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=568.242 E(kin)=55.473 temperature=3.282 | | Etotal =561.428 grad(E)=0.586 E(BOND)=83.771 E(ANGL)=64.012 | | E(DIHE)=89.075 E(IMPR)=16.121 E(VDW )=152.753 E(ELEC)=319.640 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=11.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2375.347 E(kin)=8470.854 temperature=501.114 | | Etotal =-10846.200 grad(E)=34.829 E(BOND)=2686.858 E(ANGL)=2282.276 | | E(DIHE)=1894.419 E(IMPR)=196.907 E(VDW )=127.805 E(ELEC)=-18124.164 | | E(HARM)=0.000 E(CDIH)=14.484 E(NCS )=0.000 E(NOE )=75.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2459.798 E(kin)=8430.524 temperature=498.728 | | Etotal =-10890.322 grad(E)=35.026 E(BOND)=2632.173 E(ANGL)=2327.205 | | E(DIHE)=1877.768 E(IMPR)=191.440 E(VDW )=141.097 E(ELEC)=-18142.518 | | E(HARM)=0.000 E(CDIH)=17.909 E(NCS )=0.000 E(NOE )=64.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.996 E(kin)=43.607 temperature=2.580 | | Etotal =62.742 grad(E)=0.189 E(BOND)=35.813 E(ANGL)=31.067 | | E(DIHE)=12.502 E(IMPR)=7.740 E(VDW )=21.660 E(ELEC)=29.632 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=6.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2213.699 E(kin)=8459.087 temperature=500.418 | | Etotal =-10672.786 grad(E)=35.119 E(BOND)=2658.793 E(ANGL)=2346.351 | | E(DIHE)=1920.606 E(IMPR)=202.044 E(VDW )=441.201 E(ELEC)=-18332.511 | | E(HARM)=0.000 E(CDIH)=19.915 E(NCS )=0.000 E(NOE )=70.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=561.106 E(kin)=55.379 temperature=3.276 | | Etotal =554.076 grad(E)=0.578 E(BOND)=82.833 E(ANGL)=63.336 | | E(DIHE)=88.037 E(IMPR)=16.040 E(VDW )=159.763 E(ELEC)=316.495 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=11.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2569.990 E(kin)=8441.862 temperature=499.399 | | Etotal =-11011.852 grad(E)=35.075 E(BOND)=2657.973 E(ANGL)=2243.191 | | E(DIHE)=1882.714 E(IMPR)=202.637 E(VDW )=281.522 E(ELEC)=-18388.165 | | E(HARM)=0.000 E(CDIH)=24.597 E(NCS )=0.000 E(NOE )=83.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2448.988 E(kin)=8476.867 temperature=501.470 | | Etotal =-10925.856 grad(E)=35.017 E(BOND)=2629.808 E(ANGL)=2297.808 | | E(DIHE)=1879.384 E(IMPR)=199.641 E(VDW )=219.729 E(ELEC)=-18244.115 | | E(HARM)=0.000 E(CDIH)=16.821 E(NCS )=0.000 E(NOE )=75.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.900 E(kin)=36.986 temperature=2.188 | | Etotal =83.299 grad(E)=0.226 E(BOND)=36.590 E(ANGL)=34.675 | | E(DIHE)=8.693 E(IMPR)=1.908 E(VDW )=36.427 E(ELEC)=86.562 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=8.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2220.829 E(kin)=8459.626 temperature=500.450 | | Etotal =-10680.455 grad(E)=35.116 E(BOND)=2657.915 E(ANGL)=2344.880 | | E(DIHE)=1919.357 E(IMPR)=201.971 E(VDW )=434.490 E(ELEC)=-18329.832 | | E(HARM)=0.000 E(CDIH)=19.821 E(NCS )=0.000 E(NOE )=70.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=554.139 E(kin)=54.997 temperature=3.253 | | Etotal =547.530 grad(E)=0.570 E(BOND)=81.967 E(ANGL)=63.211 | | E(DIHE)=86.993 E(IMPR)=15.804 E(VDW )=161.964 E(ELEC)=312.394 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=11.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2650.997 E(kin)=8527.639 temperature=504.473 | | Etotal =-11178.635 grad(E)=34.309 E(BOND)=2570.017 E(ANGL)=2291.491 | | E(DIHE)=1886.006 E(IMPR)=211.429 E(VDW )=239.508 E(ELEC)=-18446.601 | | E(HARM)=0.000 E(CDIH)=18.325 E(NCS )=0.000 E(NOE )=51.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2585.867 E(kin)=8462.005 temperature=500.591 | | Etotal =-11047.872 grad(E)=34.909 E(BOND)=2623.623 E(ANGL)=2300.978 | | E(DIHE)=1888.198 E(IMPR)=200.523 E(VDW )=321.612 E(ELEC)=-18470.267 | | E(HARM)=0.000 E(CDIH)=19.168 E(NCS )=0.000 E(NOE )=68.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.915 E(kin)=43.330 temperature=2.563 | | Etotal =55.804 grad(E)=0.318 E(BOND)=37.983 E(ANGL)=33.609 | | E(DIHE)=8.284 E(IMPR)=6.087 E(VDW )=49.716 E(ELEC)=48.859 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=7.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2231.565 E(kin)=8459.696 temperature=500.454 | | Etotal =-10691.261 grad(E)=35.110 E(BOND)=2656.906 E(ANGL)=2343.589 | | E(DIHE)=1918.440 E(IMPR)=201.928 E(VDW )=431.170 E(ELEC)=-18333.962 | | E(HARM)=0.000 E(CDIH)=19.802 E(NCS )=0.000 E(NOE )=70.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=549.420 E(kin)=54.691 temperature=3.235 | | Etotal =543.063 grad(E)=0.566 E(BOND)=81.222 E(ANGL)=62.979 | | E(DIHE)=85.878 E(IMPR)=15.607 E(VDW )=160.926 E(ELEC)=308.793 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=10.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2628.444 E(kin)=8456.539 temperature=500.267 | | Etotal =-11084.983 grad(E)=34.864 E(BOND)=2634.944 E(ANGL)=2245.288 | | E(DIHE)=1874.114 E(IMPR)=197.956 E(VDW )=232.649 E(ELEC)=-18357.173 | | E(HARM)=0.000 E(CDIH)=21.710 E(NCS )=0.000 E(NOE )=65.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2644.322 E(kin)=8448.944 temperature=499.818 | | Etotal =-11093.266 grad(E)=34.869 E(BOND)=2615.565 E(ANGL)=2272.484 | | E(DIHE)=1888.388 E(IMPR)=202.255 E(VDW )=196.852 E(ELEC)=-18354.295 | | E(HARM)=0.000 E(CDIH)=25.629 E(NCS )=0.000 E(NOE )=59.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.091 E(kin)=45.876 temperature=2.714 | | Etotal =49.892 grad(E)=0.300 E(BOND)=33.490 E(ANGL)=32.983 | | E(DIHE)=16.510 E(IMPR)=4.031 E(VDW )=37.953 E(ELEC)=46.023 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=10.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2243.358 E(kin)=8459.389 temperature=500.436 | | Etotal =-10702.747 grad(E)=35.103 E(BOND)=2655.725 E(ANGL)=2341.557 | | E(DIHE)=1917.582 E(IMPR)=201.938 E(VDW )=424.475 E(ELEC)=-18334.543 | | E(HARM)=0.000 E(CDIH)=19.968 E(NCS )=0.000 E(NOE )=70.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=545.874 E(kin)=54.488 temperature=3.223 | | Etotal =539.488 grad(E)=0.561 E(BOND)=80.548 E(ANGL)=63.438 | | E(DIHE)=84.836 E(IMPR)=15.397 E(VDW )=163.469 E(ELEC)=304.468 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=11.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2620.042 E(kin)=8438.008 temperature=499.171 | | Etotal =-11058.050 grad(E)=34.967 E(BOND)=2620.224 E(ANGL)=2311.495 | | E(DIHE)=1839.525 E(IMPR)=203.437 E(VDW )=234.067 E(ELEC)=-18363.800 | | E(HARM)=0.000 E(CDIH)=26.506 E(NCS )=0.000 E(NOE )=70.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2576.122 E(kin)=8450.996 temperature=499.939 | | Etotal =-11027.118 grad(E)=34.969 E(BOND)=2628.694 E(ANGL)=2289.495 | | E(DIHE)=1860.685 E(IMPR)=203.010 E(VDW )=266.735 E(ELEC)=-18362.058 | | E(HARM)=0.000 E(CDIH)=22.974 E(NCS )=0.000 E(NOE )=63.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.232 E(kin)=48.957 temperature=2.896 | | Etotal =58.921 grad(E)=0.254 E(BOND)=29.343 E(ANGL)=37.770 | | E(DIHE)=9.223 E(IMPR)=5.326 E(VDW )=21.614 E(ELEC)=26.785 | | E(HARM)=0.000 E(CDIH)=6.655 E(NCS )=0.000 E(NOE )=6.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2252.602 E(kin)=8459.156 temperature=500.422 | | Etotal =-10711.758 grad(E)=35.099 E(BOND)=2654.974 E(ANGL)=2340.111 | | E(DIHE)=1916.001 E(IMPR)=201.968 E(VDW )=420.094 E(ELEC)=-18335.308 | | E(HARM)=0.000 E(CDIH)=20.052 E(NCS )=0.000 E(NOE )=70.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=541.049 E(kin)=54.360 temperature=3.216 | | Etotal =534.697 grad(E)=0.556 E(BOND)=79.696 E(ANGL)=63.447 | | E(DIHE)=84.184 E(IMPR)=15.209 E(VDW )=163.294 E(ELEC)=300.277 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=11.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2564.240 E(kin)=8457.740 temperature=500.338 | | Etotal =-11021.980 grad(E)=34.898 E(BOND)=2593.050 E(ANGL)=2311.156 | | E(DIHE)=1848.402 E(IMPR)=204.046 E(VDW )=245.397 E(ELEC)=-18313.983 | | E(HARM)=0.000 E(CDIH)=16.675 E(NCS )=0.000 E(NOE )=73.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2596.302 E(kin)=8445.935 temperature=499.640 | | Etotal =-11042.237 grad(E)=34.944 E(BOND)=2631.617 E(ANGL)=2291.114 | | E(DIHE)=1862.484 E(IMPR)=196.775 E(VDW )=259.396 E(ELEC)=-18366.255 | | E(HARM)=0.000 E(CDIH)=22.419 E(NCS )=0.000 E(NOE )=60.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.824 E(kin)=54.794 temperature=3.241 | | Etotal =65.060 grad(E)=0.262 E(BOND)=37.449 E(ANGL)=34.174 | | E(DIHE)=16.907 E(IMPR)=6.172 E(VDW )=22.391 E(ELEC)=37.370 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=9.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2261.891 E(kin)=8458.798 temperature=500.401 | | Etotal =-10720.689 grad(E)=35.095 E(BOND)=2654.343 E(ANGL)=2338.787 | | E(DIHE)=1914.555 E(IMPR)=201.827 E(VDW )=415.750 E(ELEC)=-18336.144 | | E(HARM)=0.000 E(CDIH)=20.116 E(NCS )=0.000 E(NOE )=70.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=536.632 E(kin)=54.414 temperature=3.219 | | Etotal =530.246 grad(E)=0.550 E(BOND)=78.943 E(ANGL)=63.335 | | E(DIHE)=83.537 E(IMPR)=15.060 E(VDW )=163.208 E(ELEC)=296.297 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=11.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2514.616 E(kin)=8458.247 temperature=500.368 | | Etotal =-10972.863 grad(E)=34.921 E(BOND)=2588.879 E(ANGL)=2276.560 | | E(DIHE)=1868.262 E(IMPR)=192.227 E(VDW )=237.737 E(ELEC)=-18227.268 | | E(HARM)=0.000 E(CDIH)=15.094 E(NCS )=0.000 E(NOE )=75.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2587.786 E(kin)=8446.150 temperature=499.653 | | Etotal =-11033.936 grad(E)=34.921 E(BOND)=2624.055 E(ANGL)=2300.314 | | E(DIHE)=1852.120 E(IMPR)=194.423 E(VDW )=247.324 E(ELEC)=-18337.031 | | E(HARM)=0.000 E(CDIH)=19.970 E(NCS )=0.000 E(NOE )=64.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.292 E(kin)=48.363 temperature=2.861 | | Etotal =64.004 grad(E)=0.273 E(BOND)=39.847 E(ANGL)=26.993 | | E(DIHE)=14.758 E(IMPR)=6.517 E(VDW )=24.809 E(ELEC)=59.018 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=9.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2270.467 E(kin)=8458.466 temperature=500.381 | | Etotal =-10728.933 grad(E)=35.090 E(BOND)=2653.546 E(ANGL)=2337.774 | | E(DIHE)=1912.912 E(IMPR)=201.632 E(VDW )=411.318 E(ELEC)=-18336.167 | | E(HARM)=0.000 E(CDIH)=20.112 E(NCS )=0.000 E(NOE )=69.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=532.122 E(kin)=54.301 temperature=3.212 | | Etotal =525.722 grad(E)=0.545 E(BOND)=78.315 E(ANGL)=62.952 | | E(DIHE)=83.069 E(IMPR)=14.945 E(VDW )=163.337 E(ELEC)=292.529 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=11.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2403.104 E(kin)=8476.094 temperature=501.424 | | Etotal =-10879.197 grad(E)=35.250 E(BOND)=2642.404 E(ANGL)=2352.414 | | E(DIHE)=1860.218 E(IMPR)=189.100 E(VDW )=279.256 E(ELEC)=-18304.391 | | E(HARM)=0.000 E(CDIH)=29.593 E(NCS )=0.000 E(NOE )=72.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2392.670 E(kin)=8438.748 temperature=499.215 | | Etotal =-10831.418 grad(E)=35.123 E(BOND)=2650.228 E(ANGL)=2327.048 | | E(DIHE)=1863.096 E(IMPR)=185.340 E(VDW )=255.581 E(ELEC)=-18201.263 | | E(HARM)=0.000 E(CDIH)=19.122 E(NCS )=0.000 E(NOE )=69.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.842 E(kin)=50.630 temperature=2.995 | | Etotal =52.054 grad(E)=0.195 E(BOND)=38.825 E(ANGL)=47.129 | | E(DIHE)=12.206 E(IMPR)=3.771 E(VDW )=19.796 E(ELEC)=34.488 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=8.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2273.601 E(kin)=8457.960 temperature=500.351 | | Etotal =-10731.561 grad(E)=35.091 E(BOND)=2653.461 E(ANGL)=2337.499 | | E(DIHE)=1911.635 E(IMPR)=201.215 E(VDW )=407.325 E(ELEC)=-18332.708 | | E(HARM)=0.000 E(CDIH)=20.086 E(NCS )=0.000 E(NOE )=69.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=525.673 E(kin)=54.300 temperature=3.212 | | Etotal =519.258 grad(E)=0.539 E(BOND)=77.556 E(ANGL)=62.619 | | E(DIHE)=82.398 E(IMPR)=14.987 E(VDW )=163.128 E(ELEC)=289.593 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=11.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2434.779 E(kin)=8440.708 temperature=499.331 | | Etotal =-10875.488 grad(E)=35.103 E(BOND)=2600.026 E(ANGL)=2408.544 | | E(DIHE)=1863.436 E(IMPR)=183.174 E(VDW )=170.427 E(ELEC)=-18187.251 | | E(HARM)=0.000 E(CDIH)=18.229 E(NCS )=0.000 E(NOE )=67.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2468.735 E(kin)=8456.030 temperature=500.237 | | Etotal =-10924.765 grad(E)=35.006 E(BOND)=2638.803 E(ANGL)=2343.946 | | E(DIHE)=1863.691 E(IMPR)=192.028 E(VDW )=206.508 E(ELEC)=-18256.521 | | E(HARM)=0.000 E(CDIH)=18.141 E(NCS )=0.000 E(NOE )=68.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.264 E(kin)=50.684 temperature=2.998 | | Etotal =52.354 grad(E)=0.371 E(BOND)=34.283 E(ANGL)=30.364 | | E(DIHE)=10.245 E(IMPR)=6.797 E(VDW )=24.815 E(ELEC)=44.232 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=8.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2278.479 E(kin)=8457.912 temperature=500.349 | | Etotal =-10736.391 grad(E)=35.089 E(BOND)=2653.094 E(ANGL)=2337.660 | | E(DIHE)=1910.436 E(IMPR)=200.985 E(VDW )=402.304 E(ELEC)=-18330.804 | | E(HARM)=0.000 E(CDIH)=20.038 E(NCS )=0.000 E(NOE )=69.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=519.966 E(kin)=54.213 temperature=3.207 | | Etotal =513.679 grad(E)=0.536 E(BOND)=76.806 E(ANGL)=62.025 | | E(DIHE)=81.721 E(IMPR)=14.907 E(VDW )=164.146 E(ELEC)=286.283 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=11.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5671 SELRPN: 0 atoms have been selected out of 5671 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : -0.01524 0.03437 -0.02371 ang. mom. [amu A/ps] : 199480.10839 221492.23518 78194.62512 kin. ener. [Kcal/mol] : 0.66954 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14759 exclusions, 5050 interactions(1-4) and 9709 GB exclusions NBONDS: found 681624 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1209.219 E(kin)=8335.678 temperature=493.118 | | Etotal =-9544.897 grad(E)=34.628 E(BOND)=2551.890 E(ANGL)=2471.711 | | E(DIHE)=3105.727 E(IMPR)=256.444 E(VDW )=170.427 E(ELEC)=-18187.251 | | E(HARM)=0.000 E(CDIH)=18.229 E(NCS )=0.000 E(NOE )=67.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1405.692 E(kin)=8440.313 temperature=499.307 | | Etotal =-9846.005 grad(E)=35.224 E(BOND)=2618.932 E(ANGL)=2378.324 | | E(DIHE)=2925.412 E(IMPR)=220.640 E(VDW )=178.708 E(ELEC)=-18266.896 | | E(HARM)=0.000 E(CDIH)=17.287 E(NCS )=0.000 E(NOE )=81.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1190.588 E(kin)=8479.933 temperature=501.651 | | Etotal =-9670.521 grad(E)=35.545 E(BOND)=2611.781 E(ANGL)=2459.386 | | E(DIHE)=2966.326 E(IMPR)=239.736 E(VDW )=205.721 E(ELEC)=-18243.505 | | E(HARM)=0.000 E(CDIH)=20.247 E(NCS )=0.000 E(NOE )=69.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.792 E(kin)=80.697 temperature=4.774 | | Etotal =145.575 grad(E)=0.393 E(BOND)=46.216 E(ANGL)=67.935 | | E(DIHE)=52.730 E(IMPR)=13.446 E(VDW )=20.367 E(ELEC)=42.562 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=8.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1391.397 E(kin)=8539.792 temperature=505.192 | | Etotal =-9931.190 grad(E)=35.130 E(BOND)=2536.784 E(ANGL)=2445.649 | | E(DIHE)=2949.350 E(IMPR)=235.125 E(VDW )=398.519 E(ELEC)=-18577.605 | | E(HARM)=0.000 E(CDIH)=17.968 E(NCS )=0.000 E(NOE )=63.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1374.702 E(kin)=8452.441 temperature=500.025 | | Etotal =-9827.143 grad(E)=35.380 E(BOND)=2593.655 E(ANGL)=2428.041 | | E(DIHE)=2944.249 E(IMPR)=232.765 E(VDW )=269.310 E(ELEC)=-18385.197 | | E(HARM)=0.000 E(CDIH)=19.491 E(NCS )=0.000 E(NOE )=70.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.627 E(kin)=67.627 temperature=4.001 | | Etotal =74.357 grad(E)=0.469 E(BOND)=50.633 E(ANGL)=51.496 | | E(DIHE)=12.517 E(IMPR)=6.178 E(VDW )=77.994 E(ELEC)=100.062 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=8.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1282.645 E(kin)=8466.187 temperature=500.838 | | Etotal =-9748.832 grad(E)=35.463 E(BOND)=2602.718 E(ANGL)=2443.713 | | E(DIHE)=2955.287 E(IMPR)=236.251 E(VDW )=237.515 E(ELEC)=-18314.351 | | E(HARM)=0.000 E(CDIH)=19.869 E(NCS )=0.000 E(NOE )=70.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.707 E(kin)=75.708 temperature=4.479 | | Etotal =139.618 grad(E)=0.441 E(BOND)=49.315 E(ANGL)=62.283 | | E(DIHE)=39.880 E(IMPR)=11.028 E(VDW )=65.267 E(ELEC)=104.552 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=8.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1488.369 E(kin)=8466.993 temperature=500.886 | | Etotal =-9955.362 grad(E)=35.728 E(BOND)=2583.242 E(ANGL)=2438.908 | | E(DIHE)=2920.681 E(IMPR)=226.221 E(VDW )=305.764 E(ELEC)=-18520.052 | | E(HARM)=0.000 E(CDIH)=17.502 E(NCS )=0.000 E(NOE )=72.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1437.301 E(kin)=8465.580 temperature=500.802 | | Etotal =-9902.881 grad(E)=35.330 E(BOND)=2587.163 E(ANGL)=2431.734 | | E(DIHE)=2947.942 E(IMPR)=219.154 E(VDW )=359.899 E(ELEC)=-18543.519 | | E(HARM)=0.000 E(CDIH)=22.885 E(NCS )=0.000 E(NOE )=71.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.361 E(kin)=56.232 temperature=3.327 | | Etotal =61.224 grad(E)=0.356 E(BOND)=43.094 E(ANGL)=43.418 | | E(DIHE)=7.744 E(IMPR)=6.389 E(VDW )=26.738 E(ELEC)=40.106 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=10.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1334.197 E(kin)=8465.985 temperature=500.826 | | Etotal =-9800.182 grad(E)=35.418 E(BOND)=2597.533 E(ANGL)=2439.720 | | E(DIHE)=2952.839 E(IMPR)=230.552 E(VDW )=278.310 E(ELEC)=-18390.740 | | E(HARM)=0.000 E(CDIH)=20.875 E(NCS )=0.000 E(NOE )=70.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.347 E(kin)=69.822 temperature=4.131 | | Etotal =139.708 grad(E)=0.419 E(BOND)=47.897 E(ANGL)=56.977 | | E(DIHE)=33.049 E(IMPR)=12.635 E(VDW )=80.041 E(ELEC)=139.622 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=9.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1461.851 E(kin)=8458.841 temperature=500.404 | | Etotal =-9920.692 grad(E)=35.883 E(BOND)=2645.371 E(ANGL)=2411.774 | | E(DIHE)=2903.343 E(IMPR)=223.972 E(VDW )=269.027 E(ELEC)=-18461.716 | | E(HARM)=0.000 E(CDIH)=19.094 E(NCS )=0.000 E(NOE )=68.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1509.594 E(kin)=8448.200 temperature=499.774 | | Etotal =-9957.794 grad(E)=35.274 E(BOND)=2585.090 E(ANGL)=2420.365 | | E(DIHE)=2920.960 E(IMPR)=230.937 E(VDW )=317.186 E(ELEC)=-18523.759 | | E(HARM)=0.000 E(CDIH)=18.877 E(NCS )=0.000 E(NOE )=72.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.042 E(kin)=51.267 temperature=3.033 | | Etotal =56.876 grad(E)=0.285 E(BOND)=39.392 E(ANGL)=33.565 | | E(DIHE)=10.245 E(IMPR)=4.786 E(VDW )=32.261 E(ELEC)=57.993 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=4.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1378.046 E(kin)=8461.539 temperature=500.563 | | Etotal =-9839.585 grad(E)=35.382 E(BOND)=2594.422 E(ANGL)=2434.881 | | E(DIHE)=2944.869 E(IMPR)=230.648 E(VDW )=288.029 E(ELEC)=-18423.995 | | E(HARM)=0.000 E(CDIH)=20.375 E(NCS )=0.000 E(NOE )=71.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.171 E(kin)=66.127 temperature=3.912 | | Etotal =141.794 grad(E)=0.395 E(BOND)=46.233 E(ANGL)=52.789 | | E(DIHE)=32.187 E(IMPR)=11.202 E(VDW )=73.134 E(ELEC)=137.037 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=8.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.04396 0.01340 0.07219 ang. mom. [amu A/ps] : 275367.97929 -5163.17205 828.78928 kin. ener. [Kcal/mol] : 2.48145 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1755.928 E(kin)=8063.160 temperature=476.996 | | Etotal =-9819.087 grad(E)=35.389 E(BOND)=2595.171 E(ANGL)=2473.989 | | E(DIHE)=2903.343 E(IMPR)=313.561 E(VDW )=269.027 E(ELEC)=-18461.716 | | E(HARM)=0.000 E(CDIH)=19.094 E(NCS )=0.000 E(NOE )=68.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2251.945 E(kin)=8045.318 temperature=475.941 | | Etotal =-10297.263 grad(E)=34.661 E(BOND)=2538.136 E(ANGL)=2327.845 | | E(DIHE)=2902.040 E(IMPR)=263.601 E(VDW )=248.618 E(ELEC)=-18666.321 | | E(HARM)=0.000 E(CDIH)=21.634 E(NCS )=0.000 E(NOE )=67.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2046.921 E(kin)=8090.081 temperature=478.589 | | Etotal =-10137.002 grad(E)=34.736 E(BOND)=2540.511 E(ANGL)=2312.451 | | E(DIHE)=2902.260 E(IMPR)=283.035 E(VDW )=186.455 E(ELEC)=-18448.038 | | E(HARM)=0.000 E(CDIH)=18.920 E(NCS )=0.000 E(NOE )=67.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.479 E(kin)=55.300 temperature=3.271 | | Etotal =152.225 grad(E)=0.404 E(BOND)=51.263 E(ANGL)=54.432 | | E(DIHE)=9.017 E(IMPR)=10.520 E(VDW )=36.164 E(ELEC)=91.102 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=7.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2320.943 E(kin)=8045.681 temperature=475.962 | | Etotal =-10366.624 grad(E)=34.338 E(BOND)=2479.780 E(ANGL)=2272.637 | | E(DIHE)=2912.245 E(IMPR)=263.388 E(VDW )=323.480 E(ELEC)=-18708.806 | | E(HARM)=0.000 E(CDIH)=25.231 E(NCS )=0.000 E(NOE )=65.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2330.837 E(kin)=8037.553 temperature=475.481 | | Etotal =-10368.390 grad(E)=34.328 E(BOND)=2505.740 E(ANGL)=2255.547 | | E(DIHE)=2917.314 E(IMPR)=258.609 E(VDW )=307.130 E(ELEC)=-18701.649 | | E(HARM)=0.000 E(CDIH)=20.282 E(NCS )=0.000 E(NOE )=68.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.509 E(kin)=51.572 temperature=3.051 | | Etotal =50.968 grad(E)=0.328 E(BOND)=48.700 E(ANGL)=41.932 | | E(DIHE)=12.852 E(IMPR)=6.085 E(VDW )=37.498 E(ELEC)=32.543 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=6.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2188.879 E(kin)=8063.817 temperature=477.035 | | Etotal =-10252.696 grad(E)=34.532 E(BOND)=2523.126 E(ANGL)=2283.999 | | E(DIHE)=2909.787 E(IMPR)=270.822 E(VDW )=246.793 E(ELEC)=-18574.843 | | E(HARM)=0.000 E(CDIH)=19.601 E(NCS )=0.000 E(NOE )=68.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.264 E(kin)=59.571 temperature=3.524 | | Etotal =162.081 grad(E)=0.421 E(BOND)=52.935 E(ANGL)=56.304 | | E(DIHE)=13.413 E(IMPR)=14.934 E(VDW )=70.693 E(ELEC)=144.079 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=7.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2309.779 E(kin)=7997.500 temperature=473.112 | | Etotal =-10307.279 grad(E)=34.313 E(BOND)=2499.380 E(ANGL)=2309.275 | | E(DIHE)=2913.984 E(IMPR)=274.017 E(VDW )=343.760 E(ELEC)=-18726.968 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=72.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2267.963 E(kin)=8026.681 temperature=474.838 | | Etotal =-10294.645 grad(E)=34.398 E(BOND)=2522.236 E(ANGL)=2288.073 | | E(DIHE)=2912.925 E(IMPR)=265.019 E(VDW )=369.349 E(ELEC)=-18737.446 | | E(HARM)=0.000 E(CDIH)=16.967 E(NCS )=0.000 E(NOE )=68.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.511 E(kin)=47.356 temperature=2.801 | | Etotal =58.280 grad(E)=0.220 E(BOND)=43.037 E(ANGL)=28.466 | | E(DIHE)=5.742 E(IMPR)=10.267 E(VDW )=20.574 E(ELEC)=35.891 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=10.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2215.241 E(kin)=8051.438 temperature=476.303 | | Etotal =-10266.679 grad(E)=34.487 E(BOND)=2522.829 E(ANGL)=2285.357 | | E(DIHE)=2910.833 E(IMPR)=268.888 E(VDW )=287.645 E(ELEC)=-18629.044 | | E(HARM)=0.000 E(CDIH)=18.723 E(NCS )=0.000 E(NOE )=68.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.367 E(kin)=58.479 temperature=3.459 | | Etotal =137.973 grad(E)=0.372 E(BOND)=49.856 E(ANGL)=48.859 | | E(DIHE)=11.537 E(IMPR)=13.831 E(VDW )=82.526 E(ELEC)=141.930 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=8.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2343.008 E(kin)=8063.768 temperature=477.032 | | Etotal =-10406.776 grad(E)=33.953 E(BOND)=2459.513 E(ANGL)=2221.278 | | E(DIHE)=2929.755 E(IMPR)=249.996 E(VDW )=181.918 E(ELEC)=-18543.841 | | E(HARM)=0.000 E(CDIH)=25.957 E(NCS )=0.000 E(NOE )=68.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2314.075 E(kin)=8034.775 temperature=475.317 | | Etotal =-10348.850 grad(E)=34.331 E(BOND)=2517.882 E(ANGL)=2247.160 | | E(DIHE)=2912.720 E(IMPR)=262.054 E(VDW )=256.302 E(ELEC)=-18629.547 | | E(HARM)=0.000 E(CDIH)=14.775 E(NCS )=0.000 E(NOE )=69.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.100 E(kin)=56.458 temperature=3.340 | | Etotal =61.244 grad(E)=0.228 E(BOND)=42.800 E(ANGL)=33.602 | | E(DIHE)=19.847 E(IMPR)=10.906 E(VDW )=54.333 E(ELEC)=69.274 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=4.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2239.949 E(kin)=8047.272 temperature=476.056 | | Etotal =-10287.222 grad(E)=34.448 E(BOND)=2521.592 E(ANGL)=2275.808 | | E(DIHE)=2911.305 E(IMPR)=267.179 E(VDW )=279.809 E(ELEC)=-18629.170 | | E(HARM)=0.000 E(CDIH)=17.736 E(NCS )=0.000 E(NOE )=68.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.161 E(kin)=58.428 temperature=3.456 | | Etotal =128.379 grad(E)=0.348 E(BOND)=48.236 E(ANGL)=48.438 | | E(DIHE)=14.106 E(IMPR)=13.489 E(VDW )=77.654 E(ELEC)=127.702 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=7.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : -0.02759 -0.02950 -0.01457 ang. mom. [amu A/ps] : -86003.45375 68863.99970 -64596.22086 kin. ener. [Kcal/mol] : 0.62480 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2642.247 E(kin)=7649.706 temperature=452.537 | | Etotal =-10291.953 grad(E)=33.563 E(BOND)=2412.465 E(ANGL)=2283.151 | | E(DIHE)=2929.755 E(IMPR)=349.994 E(VDW )=181.918 E(ELEC)=-18543.841 | | E(HARM)=0.000 E(CDIH)=25.957 E(NCS )=0.000 E(NOE )=68.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3096.749 E(kin)=7573.860 temperature=448.050 | | Etotal =-10670.609 grad(E)=33.486 E(BOND)=2466.588 E(ANGL)=2140.160 | | E(DIHE)=2893.079 E(IMPR)=323.830 E(VDW )=311.695 E(ELEC)=-18891.409 | | E(HARM)=0.000 E(CDIH)=20.639 E(NCS )=0.000 E(NOE )=64.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2938.153 E(kin)=7661.508 temperature=453.235 | | Etotal =-10599.660 grad(E)=33.530 E(BOND)=2481.765 E(ANGL)=2141.428 | | E(DIHE)=2912.530 E(IMPR)=313.059 E(VDW )=258.019 E(ELEC)=-18790.139 | | E(HARM)=0.000 E(CDIH)=13.721 E(NCS )=0.000 E(NOE )=69.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.425 E(kin)=59.224 temperature=3.504 | | Etotal =146.669 grad(E)=0.346 E(BOND)=38.589 E(ANGL)=43.353 | | E(DIHE)=22.062 E(IMPR)=14.475 E(VDW )=48.733 E(ELEC)=108.288 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=8.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3129.920 E(kin)=7588.321 temperature=448.906 | | Etotal =-10718.242 grad(E)=33.573 E(BOND)=2475.003 E(ANGL)=2144.735 | | E(DIHE)=2886.190 E(IMPR)=308.673 E(VDW )=234.452 E(ELEC)=-18830.176 | | E(HARM)=0.000 E(CDIH)=11.817 E(NCS )=0.000 E(NOE )=51.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3130.077 E(kin)=7612.616 temperature=450.343 | | Etotal =-10742.694 grad(E)=33.366 E(BOND)=2462.176 E(ANGL)=2109.755 | | E(DIHE)=2906.322 E(IMPR)=297.064 E(VDW )=292.878 E(ELEC)=-18892.010 | | E(HARM)=0.000 E(CDIH)=12.817 E(NCS )=0.000 E(NOE )=68.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.076 E(kin)=40.748 temperature=2.411 | | Etotal =46.304 grad(E)=0.178 E(BOND)=31.668 E(ANGL)=33.938 | | E(DIHE)=10.061 E(IMPR)=12.790 E(VDW )=33.034 E(ELEC)=46.338 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=8.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3034.115 E(kin)=7637.062 temperature=451.789 | | Etotal =-10671.177 grad(E)=33.448 E(BOND)=2471.970 E(ANGL)=2125.591 | | E(DIHE)=2909.426 E(IMPR)=305.061 E(VDW )=275.448 E(ELEC)=-18841.074 | | E(HARM)=0.000 E(CDIH)=13.269 E(NCS )=0.000 E(NOE )=69.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.887 E(kin)=56.405 temperature=3.337 | | Etotal =130.164 grad(E)=0.287 E(BOND)=36.632 E(ANGL)=42.029 | | E(DIHE)=17.424 E(IMPR)=15.828 E(VDW )=45.132 E(ELEC)=97.627 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=8.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3183.077 E(kin)=7617.109 temperature=450.609 | | Etotal =-10800.187 grad(E)=33.462 E(BOND)=2461.461 E(ANGL)=2109.602 | | E(DIHE)=2902.848 E(IMPR)=291.938 E(VDW )=306.007 E(ELEC)=-18942.527 | | E(HARM)=0.000 E(CDIH)=14.597 E(NCS )=0.000 E(NOE )=55.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3163.711 E(kin)=7613.596 temperature=450.401 | | Etotal =-10777.307 grad(E)=33.331 E(BOND)=2454.641 E(ANGL)=2091.403 | | E(DIHE)=2899.682 E(IMPR)=289.691 E(VDW )=267.985 E(ELEC)=-18864.322 | | E(HARM)=0.000 E(CDIH)=17.150 E(NCS )=0.000 E(NOE )=66.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.553 E(kin)=32.868 temperature=1.944 | | Etotal =38.204 grad(E)=0.227 E(BOND)=37.024 E(ANGL)=24.209 | | E(DIHE)=9.344 E(IMPR)=11.468 E(VDW )=28.293 E(ELEC)=32.038 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=5.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3077.314 E(kin)=7629.240 temperature=451.326 | | Etotal =-10706.554 grad(E)=33.409 E(BOND)=2466.194 E(ANGL)=2114.195 | | E(DIHE)=2906.178 E(IMPR)=299.938 E(VDW )=272.961 E(ELEC)=-18848.824 | | E(HARM)=0.000 E(CDIH)=14.563 E(NCS )=0.000 E(NOE )=68.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.484 E(kin)=51.024 temperature=3.018 | | Etotal =119.518 grad(E)=0.274 E(BOND)=37.660 E(ANGL)=40.407 | | E(DIHE)=15.894 E(IMPR)=16.228 E(VDW )=40.461 E(ELEC)=82.561 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=7.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3235.545 E(kin)=7622.271 temperature=450.914 | | Etotal =-10857.817 grad(E)=33.538 E(BOND)=2491.874 E(ANGL)=2075.596 | | E(DIHE)=2926.996 E(IMPR)=268.002 E(VDW )=422.364 E(ELEC)=-19125.507 | | E(HARM)=0.000 E(CDIH)=17.052 E(NCS )=0.000 E(NOE )=65.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3238.606 E(kin)=7614.168 temperature=450.435 | | Etotal =-10852.774 grad(E)=33.267 E(BOND)=2460.379 E(ANGL)=2070.845 | | E(DIHE)=2915.702 E(IMPR)=271.045 E(VDW )=392.596 E(ELEC)=-19050.579 | | E(HARM)=0.000 E(CDIH)=19.997 E(NCS )=0.000 E(NOE )=67.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.199 E(kin)=37.126 temperature=2.196 | | Etotal =35.026 grad(E)=0.171 E(BOND)=38.147 E(ANGL)=30.940 | | E(DIHE)=9.701 E(IMPR)=8.859 E(VDW )=45.743 E(ELEC)=53.216 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=6.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3117.637 E(kin)=7625.472 temperature=451.104 | | Etotal =-10743.109 grad(E)=33.374 E(BOND)=2464.740 E(ANGL)=2103.357 | | E(DIHE)=2908.559 E(IMPR)=292.715 E(VDW )=302.870 E(ELEC)=-18899.263 | | E(HARM)=0.000 E(CDIH)=15.921 E(NCS )=0.000 E(NOE )=67.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.831 E(kin)=48.371 temperature=2.862 | | Etotal =122.593 grad(E)=0.260 E(BOND)=37.866 E(ANGL)=42.617 | | E(DIHE)=15.166 E(IMPR)=19.330 E(VDW )=66.593 E(ELEC)=115.985 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=7.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.01651 -0.03477 0.06627 ang. mom. [amu A/ps] : 64337.78110 -84442.22915 300273.04286 kin. ener. [Kcal/mol] : 1.99031 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3574.840 E(kin)=7160.223 temperature=423.581 | | Etotal =-10735.063 grad(E)=33.217 E(BOND)=2449.019 E(ANGL)=2134.003 | | E(DIHE)=2926.996 E(IMPR)=375.203 E(VDW )=422.364 E(ELEC)=-19125.507 | | E(HARM)=0.000 E(CDIH)=17.052 E(NCS )=0.000 E(NOE )=65.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4103.717 E(kin)=7152.962 temperature=423.151 | | Etotal =-11256.679 grad(E)=32.584 E(BOND)=2387.868 E(ANGL)=2008.464 | | E(DIHE)=2893.396 E(IMPR)=305.347 E(VDW )=402.111 E(ELEC)=-19340.495 | | E(HARM)=0.000 E(CDIH)=18.027 E(NCS )=0.000 E(NOE )=68.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3914.526 E(kin)=7248.592 temperature=428.808 | | Etotal =-11163.118 grad(E)=32.499 E(BOND)=2358.662 E(ANGL)=2022.576 | | E(DIHE)=2908.034 E(IMPR)=315.735 E(VDW )=429.645 E(ELEC)=-19293.203 | | E(HARM)=0.000 E(CDIH)=22.602 E(NCS )=0.000 E(NOE )=72.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.036 E(kin)=50.771 temperature=3.003 | | Etotal =139.482 grad(E)=0.240 E(BOND)=35.626 E(ANGL)=36.201 | | E(DIHE)=15.173 E(IMPR)=20.811 E(VDW )=18.606 E(ELEC)=67.458 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=7.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4150.428 E(kin)=7249.630 temperature=428.870 | | Etotal =-11400.058 grad(E)=32.011 E(BOND)=2334.713 E(ANGL)=1983.583 | | E(DIHE)=2940.572 E(IMPR)=285.158 E(VDW )=243.547 E(ELEC)=-19260.042 | | E(HARM)=0.000 E(CDIH)=13.266 E(NCS )=0.000 E(NOE )=59.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4090.822 E(kin)=7191.726 temperature=425.444 | | Etotal =-11282.548 grad(E)=32.310 E(BOND)=2336.642 E(ANGL)=1981.731 | | E(DIHE)=2906.555 E(IMPR)=293.781 E(VDW )=319.300 E(ELEC)=-19211.258 | | E(HARM)=0.000 E(CDIH)=19.361 E(NCS )=0.000 E(NOE )=71.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.589 E(kin)=45.261 temperature=2.678 | | Etotal =54.369 grad(E)=0.285 E(BOND)=32.594 E(ANGL)=33.064 | | E(DIHE)=15.959 E(IMPR)=10.151 E(VDW )=57.265 E(ELEC)=57.267 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=6.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4002.674 E(kin)=7220.159 temperature=427.126 | | Etotal =-11222.833 grad(E)=32.404 E(BOND)=2347.652 E(ANGL)=2002.153 | | E(DIHE)=2907.295 E(IMPR)=304.758 E(VDW )=374.473 E(ELEC)=-19252.230 | | E(HARM)=0.000 E(CDIH)=20.982 E(NCS )=0.000 E(NOE )=72.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.732 E(kin)=55.871 temperature=3.305 | | Etotal =121.538 grad(E)=0.280 E(BOND)=35.875 E(ANGL)=40.236 | | E(DIHE)=15.589 E(IMPR)=19.712 E(VDW )=69.691 E(ELEC)=74.792 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=7.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4211.168 E(kin)=7272.641 temperature=430.231 | | Etotal =-11483.809 grad(E)=31.753 E(BOND)=2309.611 E(ANGL)=1991.665 | | E(DIHE)=2893.002 E(IMPR)=289.332 E(VDW )=408.396 E(ELEC)=-19445.916 | | E(HARM)=0.000 E(CDIH)=14.803 E(NCS )=0.000 E(NOE )=55.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4218.606 E(kin)=7191.682 temperature=425.442 | | Etotal =-11410.288 grad(E)=32.143 E(BOND)=2328.372 E(ANGL)=1977.366 | | E(DIHE)=2916.584 E(IMPR)=298.372 E(VDW )=372.472 E(ELEC)=-19385.966 | | E(HARM)=0.000 E(CDIH)=13.982 E(NCS )=0.000 E(NOE )=68.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.917 E(kin)=45.883 temperature=2.714 | | Etotal =47.284 grad(E)=0.243 E(BOND)=53.445 E(ANGL)=28.729 | | E(DIHE)=14.494 E(IMPR)=14.019 E(VDW )=64.758 E(ELEC)=60.171 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=7.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4074.651 E(kin)=7210.667 temperature=426.565 | | Etotal =-11285.318 grad(E)=32.317 E(BOND)=2341.225 E(ANGL)=1993.891 | | E(DIHE)=2910.391 E(IMPR)=302.630 E(VDW )=373.806 E(ELEC)=-19296.809 | | E(HARM)=0.000 E(CDIH)=18.648 E(NCS )=0.000 E(NOE )=70.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.276 E(kin)=54.433 temperature=3.220 | | Etotal =135.653 grad(E)=0.295 E(BOND)=43.505 E(ANGL)=38.613 | | E(DIHE)=15.849 E(IMPR)=18.265 E(VDW )=68.093 E(ELEC)=94.396 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=7.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4305.345 E(kin)=7179.844 temperature=424.741 | | Etotal =-11485.189 grad(E)=31.916 E(BOND)=2373.980 E(ANGL)=1980.918 | | E(DIHE)=2916.094 E(IMPR)=313.415 E(VDW )=370.538 E(ELEC)=-19517.442 | | E(HARM)=0.000 E(CDIH)=18.350 E(NCS )=0.000 E(NOE )=58.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4296.532 E(kin)=7194.365 temperature=425.600 | | Etotal =-11490.896 grad(E)=31.980 E(BOND)=2321.548 E(ANGL)=1982.093 | | E(DIHE)=2909.389 E(IMPR)=299.162 E(VDW )=383.025 E(ELEC)=-19462.732 | | E(HARM)=0.000 E(CDIH)=13.460 E(NCS )=0.000 E(NOE )=63.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.856 E(kin)=40.385 temperature=2.389 | | Etotal =43.919 grad(E)=0.142 E(BOND)=39.072 E(ANGL)=27.677 | | E(DIHE)=9.747 E(IMPR)=8.929 E(VDW )=19.586 E(ELEC)=35.742 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=6.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4130.121 E(kin)=7206.591 temperature=426.324 | | Etotal =-11336.713 grad(E)=32.233 E(BOND)=2336.306 E(ANGL)=1990.941 | | E(DIHE)=2910.141 E(IMPR)=301.763 E(VDW )=376.111 E(ELEC)=-19338.290 | | E(HARM)=0.000 E(CDIH)=17.351 E(NCS )=0.000 E(NOE )=68.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.106 E(kin)=51.767 temperature=3.062 | | Etotal =149.023 grad(E)=0.303 E(BOND)=43.287 E(ANGL)=36.549 | | E(DIHE)=14.572 E(IMPR)=16.505 E(VDW )=59.911 E(ELEC)=110.292 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=7.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.03448 0.00948 -0.05947 ang. mom. [amu A/ps] :-196310.10335-108606.17266 220006.38760 kin. ener. [Kcal/mol] : 1.63177 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4450.771 E(kin)=6893.422 temperature=407.797 | | Etotal =-11344.192 grad(E)=31.678 E(BOND)=2332.639 E(ANGL)=2037.890 | | E(DIHE)=2916.094 E(IMPR)=438.781 E(VDW )=370.538 E(ELEC)=-19517.442 | | E(HARM)=0.000 E(CDIH)=18.350 E(NCS )=0.000 E(NOE )=58.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5059.742 E(kin)=6814.163 temperature=403.109 | | Etotal =-11873.906 grad(E)=31.166 E(BOND)=2279.585 E(ANGL)=1830.439 | | E(DIHE)=2903.991 E(IMPR)=293.496 E(VDW )=411.202 E(ELEC)=-19684.382 | | E(HARM)=0.000 E(CDIH)=22.932 E(NCS )=0.000 E(NOE )=68.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4806.580 E(kin)=6835.640 temperature=404.379 | | Etotal =-11642.220 grad(E)=31.582 E(BOND)=2276.168 E(ANGL)=1926.463 | | E(DIHE)=2918.594 E(IMPR)=343.070 E(VDW )=382.679 E(ELEC)=-19569.970 | | E(HARM)=0.000 E(CDIH)=16.673 E(NCS )=0.000 E(NOE )=64.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.565 E(kin)=42.002 temperature=2.485 | | Etotal =164.304 grad(E)=0.257 E(BOND)=42.709 E(ANGL)=62.475 | | E(DIHE)=13.896 E(IMPR)=28.666 E(VDW )=10.948 E(ELEC)=70.385 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=6.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5157.468 E(kin)=6856.030 temperature=405.585 | | Etotal =-12013.498 grad(E)=30.812 E(BOND)=2236.661 E(ANGL)=1834.634 | | E(DIHE)=2886.132 E(IMPR)=324.438 E(VDW )=452.571 E(ELEC)=-19828.577 | | E(HARM)=0.000 E(CDIH)=20.460 E(NCS )=0.000 E(NOE )=60.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5110.453 E(kin)=6773.768 temperature=400.719 | | Etotal =-11884.221 grad(E)=31.248 E(BOND)=2241.917 E(ANGL)=1878.558 | | E(DIHE)=2905.806 E(IMPR)=317.829 E(VDW )=442.612 E(ELEC)=-19758.752 | | E(HARM)=0.000 E(CDIH)=17.211 E(NCS )=0.000 E(NOE )=70.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.620 E(kin)=26.677 temperature=1.578 | | Etotal =37.689 grad(E)=0.158 E(BOND)=40.801 E(ANGL)=26.686 | | E(DIHE)=9.758 E(IMPR)=13.574 E(VDW )=30.688 E(ELEC)=58.643 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=8.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4958.517 E(kin)=6804.704 temperature=402.549 | | Etotal =-11763.221 grad(E)=31.415 E(BOND)=2259.042 E(ANGL)=1902.510 | | E(DIHE)=2912.200 E(IMPR)=330.449 E(VDW )=412.646 E(ELEC)=-19664.361 | | E(HARM)=0.000 E(CDIH)=16.942 E(NCS )=0.000 E(NOE )=67.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=199.677 E(kin)=46.850 temperature=2.772 | | Etotal =169.851 grad(E)=0.271 E(BOND)=45.141 E(ANGL)=53.678 | | E(DIHE)=13.603 E(IMPR)=25.735 E(VDW )=37.799 E(ELEC)=114.482 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=8.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5154.072 E(kin)=6771.229 temperature=400.569 | | Etotal =-11925.300 grad(E)=31.425 E(BOND)=2292.822 E(ANGL)=1863.284 | | E(DIHE)=2875.257 E(IMPR)=316.003 E(VDW )=430.952 E(ELEC)=-19797.800 | | E(HARM)=0.000 E(CDIH)=31.921 E(NCS )=0.000 E(NOE )=62.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5175.475 E(kin)=6760.393 temperature=399.928 | | Etotal =-11935.868 grad(E)=31.202 E(BOND)=2238.254 E(ANGL)=1873.270 | | E(DIHE)=2886.810 E(IMPR)=319.823 E(VDW )=428.550 E(ELEC)=-19766.340 | | E(HARM)=0.000 E(CDIH)=20.259 E(NCS )=0.000 E(NOE )=63.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.511 E(kin)=31.297 temperature=1.851 | | Etotal =36.405 grad(E)=0.245 E(BOND)=48.092 E(ANGL)=28.663 | | E(DIHE)=11.259 E(IMPR)=15.657 E(VDW )=25.533 E(ELEC)=60.749 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=5.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5030.836 E(kin)=6789.934 temperature=401.675 | | Etotal =-11820.770 grad(E)=31.344 E(BOND)=2252.113 E(ANGL)=1892.764 | | E(DIHE)=2903.737 E(IMPR)=326.907 E(VDW )=417.947 E(ELEC)=-19698.354 | | E(HARM)=0.000 E(CDIH)=18.048 E(NCS )=0.000 E(NOE )=66.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.725 E(kin)=47.182 temperature=2.791 | | Etotal =162.168 grad(E)=0.281 E(BOND)=47.174 E(ANGL)=48.834 | | E(DIHE)=17.575 E(IMPR)=23.417 E(VDW )=35.015 E(ELEC)=110.809 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=7.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5213.597 E(kin)=6785.840 temperature=401.433 | | Etotal =-11999.436 grad(E)=30.967 E(BOND)=2253.252 E(ANGL)=1882.128 | | E(DIHE)=2897.532 E(IMPR)=312.044 E(VDW )=527.519 E(ELEC)=-19962.917 | | E(HARM)=0.000 E(CDIH)=12.330 E(NCS )=0.000 E(NOE )=78.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5238.160 E(kin)=6769.240 temperature=400.451 | | Etotal =-12007.400 grad(E)=31.095 E(BOND)=2239.350 E(ANGL)=1885.462 | | E(DIHE)=2888.803 E(IMPR)=316.361 E(VDW )=502.732 E(ELEC)=-19929.687 | | E(HARM)=0.000 E(CDIH)=19.896 E(NCS )=0.000 E(NOE )=69.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.928 E(kin)=45.012 temperature=2.663 | | Etotal =50.262 grad(E)=0.194 E(BOND)=41.361 E(ANGL)=26.837 | | E(DIHE)=13.600 E(IMPR)=10.010 E(VDW )=50.661 E(ELEC)=77.433 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=4.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5082.667 E(kin)=6784.760 temperature=401.369 | | Etotal =-11867.427 grad(E)=31.282 E(BOND)=2248.922 E(ANGL)=1890.938 | | E(DIHE)=2900.003 E(IMPR)=324.271 E(VDW )=439.143 E(ELEC)=-19756.187 | | E(HARM)=0.000 E(CDIH)=18.510 E(NCS )=0.000 E(NOE )=66.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.618 E(kin)=47.502 temperature=2.810 | | Etotal =163.970 grad(E)=0.283 E(BOND)=46.123 E(ANGL)=44.482 | | E(DIHE)=17.881 E(IMPR)=21.381 E(VDW )=53.935 E(ELEC)=144.021 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=7.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.01911 -0.02170 -0.03545 ang. mom. [amu A/ps] : -21237.04888 141648.57272 -97337.72022 kin. ener. [Kcal/mol] : 0.70919 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5488.276 E(kin)=6368.729 temperature=376.758 | | Etotal =-11857.005 grad(E)=30.835 E(BOND)=2217.520 E(ANGL)=1935.474 | | E(DIHE)=2897.532 E(IMPR)=436.862 E(VDW )=527.519 E(ELEC)=-19962.917 | | E(HARM)=0.000 E(CDIH)=12.330 E(NCS )=0.000 E(NOE )=78.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5977.790 E(kin)=6362.487 temperature=376.389 | | Etotal =-12340.277 grad(E)=30.417 E(BOND)=2222.934 E(ANGL)=1775.798 | | E(DIHE)=2886.118 E(IMPR)=324.275 E(VDW )=511.091 E(ELEC)=-20146.644 | | E(HARM)=0.000 E(CDIH)=24.051 E(NCS )=0.000 E(NOE )=62.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5793.588 E(kin)=6399.321 temperature=378.568 | | Etotal =-12192.910 grad(E)=30.442 E(BOND)=2164.469 E(ANGL)=1836.216 | | E(DIHE)=2888.337 E(IMPR)=348.418 E(VDW )=530.127 E(ELEC)=-20048.294 | | E(HARM)=0.000 E(CDIH)=18.332 E(NCS )=0.000 E(NOE )=69.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.961 E(kin)=48.596 temperature=2.875 | | Etotal =145.936 grad(E)=0.250 E(BOND)=41.975 E(ANGL)=38.697 | | E(DIHE)=9.435 E(IMPR)=31.957 E(VDW )=28.844 E(ELEC)=53.236 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=8.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6068.146 E(kin)=6387.945 temperature=377.895 | | Etotal =-12456.091 grad(E)=29.920 E(BOND)=2143.102 E(ANGL)=1781.194 | | E(DIHE)=2882.975 E(IMPR)=335.018 E(VDW )=571.752 E(ELEC)=-20253.564 | | E(HARM)=0.000 E(CDIH)=13.034 E(NCS )=0.000 E(NOE )=70.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6035.519 E(kin)=6350.516 temperature=375.680 | | Etotal =-12386.034 grad(E)=30.135 E(BOND)=2142.024 E(ANGL)=1775.436 | | E(DIHE)=2880.985 E(IMPR)=330.705 E(VDW )=550.496 E(ELEC)=-20147.953 | | E(HARM)=0.000 E(CDIH)=18.251 E(NCS )=0.000 E(NOE )=64.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.490 E(kin)=44.526 temperature=2.634 | | Etotal =46.522 grad(E)=0.277 E(BOND)=33.555 E(ANGL)=33.370 | | E(DIHE)=4.719 E(IMPR)=10.003 E(VDW )=17.159 E(ELEC)=39.550 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=4.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5914.554 E(kin)=6374.919 temperature=377.124 | | Etotal =-12289.472 grad(E)=30.288 E(BOND)=2153.247 E(ANGL)=1805.826 | | E(DIHE)=2884.661 E(IMPR)=339.562 E(VDW )=540.311 E(ELEC)=-20098.124 | | E(HARM)=0.000 E(CDIH)=18.291 E(NCS )=0.000 E(NOE )=66.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.794 E(kin)=52.608 temperature=3.112 | | Etotal =145.104 grad(E)=0.305 E(BOND)=39.621 E(ANGL)=47.213 | | E(DIHE)=8.316 E(IMPR)=25.280 E(VDW )=25.825 E(ELEC)=68.426 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=7.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6171.330 E(kin)=6351.353 temperature=375.730 | | Etotal =-12522.683 grad(E)=29.949 E(BOND)=2159.564 E(ANGL)=1742.750 | | E(DIHE)=2910.230 E(IMPR)=318.391 E(VDW )=542.211 E(ELEC)=-20279.056 | | E(HARM)=0.000 E(CDIH)=11.314 E(NCS )=0.000 E(NOE )=71.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6167.339 E(kin)=6351.155 temperature=375.718 | | Etotal =-12518.494 grad(E)=29.956 E(BOND)=2128.170 E(ANGL)=1765.814 | | E(DIHE)=2904.594 E(IMPR)=327.358 E(VDW )=548.165 E(ELEC)=-20278.565 | | E(HARM)=0.000 E(CDIH)=14.783 E(NCS )=0.000 E(NOE )=71.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.516 E(kin)=37.097 temperature=2.195 | | Etotal =42.939 grad(E)=0.204 E(BOND)=23.921 E(ANGL)=36.415 | | E(DIHE)=10.873 E(IMPR)=7.341 E(VDW )=12.104 E(ELEC)=26.839 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=3.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5998.815 E(kin)=6366.997 temperature=376.655 | | Etotal =-12365.813 grad(E)=30.178 E(BOND)=2144.888 E(ANGL)=1792.488 | | E(DIHE)=2891.305 E(IMPR)=335.494 E(VDW )=542.929 E(ELEC)=-20158.271 | | E(HARM)=0.000 E(CDIH)=17.122 E(NCS )=0.000 E(NOE )=68.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.764 E(kin)=49.288 temperature=2.916 | | Etotal =162.195 grad(E)=0.317 E(BOND)=37.109 E(ANGL)=47.789 | | E(DIHE)=13.184 E(IMPR)=21.843 E(VDW )=22.520 E(ELEC)=102.941 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=6.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6218.486 E(kin)=6371.157 temperature=376.901 | | Etotal =-12589.643 grad(E)=29.559 E(BOND)=2114.029 E(ANGL)=1724.750 | | E(DIHE)=2906.732 E(IMPR)=352.590 E(VDW )=433.421 E(ELEC)=-20205.789 | | E(HARM)=0.000 E(CDIH)=13.685 E(NCS )=0.000 E(NOE )=70.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6227.379 E(kin)=6344.487 temperature=375.324 | | Etotal =-12571.866 grad(E)=29.845 E(BOND)=2114.581 E(ANGL)=1755.537 | | E(DIHE)=2907.195 E(IMPR)=320.268 E(VDW )=480.721 E(ELEC)=-20231.148 | | E(HARM)=0.000 E(CDIH)=16.776 E(NCS )=0.000 E(NOE )=64.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.662 E(kin)=31.188 temperature=1.845 | | Etotal =34.541 grad(E)=0.243 E(BOND)=28.182 E(ANGL)=25.660 | | E(DIHE)=6.570 E(IMPR)=12.162 E(VDW )=43.184 E(ELEC)=45.867 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=4.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6055.956 E(kin)=6361.370 temperature=376.322 | | Etotal =-12417.326 grad(E)=30.095 E(BOND)=2137.311 E(ANGL)=1783.251 | | E(DIHE)=2895.278 E(IMPR)=331.687 E(VDW )=527.377 E(ELEC)=-20176.490 | | E(HARM)=0.000 E(CDIH)=17.035 E(NCS )=0.000 E(NOE )=67.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.782 E(kin)=46.477 temperature=2.749 | | Etotal =167.300 grad(E)=0.333 E(BOND)=37.464 E(ANGL)=46.190 | | E(DIHE)=13.729 E(IMPR)=20.935 E(VDW )=39.651 E(ELEC)=97.311 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=6.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00619 0.00738 -0.02385 ang. mom. [amu A/ps] :-132471.52216 43927.20832 -86168.84202 kin. ener. [Kcal/mol] : 0.22410 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6593.407 E(kin)=5837.502 temperature=345.332 | | Etotal =-12430.909 grad(E)=29.530 E(BOND)=2078.749 E(ANGL)=1777.728 | | E(DIHE)=2906.732 E(IMPR)=493.626 E(VDW )=433.421 E(ELEC)=-20205.789 | | E(HARM)=0.000 E(CDIH)=13.685 E(NCS )=0.000 E(NOE )=70.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7128.925 E(kin)=5913.604 temperature=349.834 | | Etotal =-13042.529 grad(E)=28.959 E(BOND)=1955.932 E(ANGL)=1676.142 | | E(DIHE)=2911.826 E(IMPR)=319.695 E(VDW )=570.829 E(ELEC)=-20550.439 | | E(HARM)=0.000 E(CDIH)=14.835 E(NCS )=0.000 E(NOE )=58.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6928.346 E(kin)=5983.623 temperature=353.976 | | Etotal =-12911.969 grad(E)=28.900 E(BOND)=2012.417 E(ANGL)=1686.489 | | E(DIHE)=2896.066 E(IMPR)=339.041 E(VDW )=489.994 E(ELEC)=-20415.445 | | E(HARM)=0.000 E(CDIH)=16.643 E(NCS )=0.000 E(NOE )=62.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.605 E(kin)=62.718 temperature=3.710 | | Etotal =157.267 grad(E)=0.368 E(BOND)=37.103 E(ANGL)=49.773 | | E(DIHE)=10.115 E(IMPR)=38.616 E(VDW )=53.097 E(ELEC)=114.639 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=5.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7152.747 E(kin)=5852.721 temperature=346.232 | | Etotal =-13005.468 grad(E)=29.096 E(BOND)=1986.291 E(ANGL)=1704.576 | | E(DIHE)=2897.315 E(IMPR)=315.909 E(VDW )=749.087 E(ELEC)=-20729.557 | | E(HARM)=0.000 E(CDIH)=16.237 E(NCS )=0.000 E(NOE )=54.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7175.409 E(kin)=5918.801 temperature=350.141 | | Etotal =-13094.211 grad(E)=28.637 E(BOND)=1995.752 E(ANGL)=1643.009 | | E(DIHE)=2901.204 E(IMPR)=324.508 E(VDW )=646.854 E(ELEC)=-20689.647 | | E(HARM)=0.000 E(CDIH)=15.640 E(NCS )=0.000 E(NOE )=68.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.298 E(kin)=56.634 temperature=3.350 | | Etotal =68.773 grad(E)=0.380 E(BOND)=31.896 E(ANGL)=39.991 | | E(DIHE)=11.080 E(IMPR)=14.360 E(VDW )=61.836 E(ELEC)=69.090 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=7.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7051.878 E(kin)=5951.212 temperature=352.059 | | Etotal =-13003.090 grad(E)=28.769 E(BOND)=2004.085 E(ANGL)=1664.749 | | E(DIHE)=2898.635 E(IMPR)=331.775 E(VDW )=568.424 E(ELEC)=-20552.546 | | E(HARM)=0.000 E(CDIH)=16.142 E(NCS )=0.000 E(NOE )=65.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.541 E(kin)=67.977 temperature=4.021 | | Etotal =151.771 grad(E)=0.397 E(BOND)=35.587 E(ANGL)=50.109 | | E(DIHE)=10.915 E(IMPR)=30.025 E(VDW )=97.328 E(ELEC)=166.597 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=7.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7160.544 E(kin)=5909.559 temperature=349.594 | | Etotal =-13070.103 grad(E)=28.822 E(BOND)=2057.840 E(ANGL)=1650.300 | | E(DIHE)=2891.014 E(IMPR)=294.734 E(VDW )=561.493 E(ELEC)=-20619.300 | | E(HARM)=0.000 E(CDIH)=21.504 E(NCS )=0.000 E(NOE )=72.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7155.211 E(kin)=5918.359 temperature=350.115 | | Etotal =-13073.570 grad(E)=28.671 E(BOND)=1998.916 E(ANGL)=1650.674 | | E(DIHE)=2881.531 E(IMPR)=321.217 E(VDW )=635.875 E(ELEC)=-20643.689 | | E(HARM)=0.000 E(CDIH)=17.224 E(NCS )=0.000 E(NOE )=64.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.678 E(kin)=30.701 temperature=1.816 | | Etotal =33.049 grad(E)=0.272 E(BOND)=31.125 E(ANGL)=30.318 | | E(DIHE)=8.696 E(IMPR)=10.467 E(VDW )=55.807 E(ELEC)=58.788 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=6.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7086.322 E(kin)=5940.261 temperature=351.411 | | Etotal =-13026.583 grad(E)=28.736 E(BOND)=2002.362 E(ANGL)=1660.057 | | E(DIHE)=2892.934 E(IMPR)=328.255 E(VDW )=590.907 E(ELEC)=-20582.927 | | E(HARM)=0.000 E(CDIH)=16.502 E(NCS )=0.000 E(NOE )=65.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.397 E(kin)=60.288 temperature=3.566 | | Etotal =129.708 grad(E)=0.363 E(BOND)=34.251 E(ANGL)=44.993 | | E(DIHE)=13.025 E(IMPR)=25.735 E(VDW )=91.457 E(ELEC)=146.632 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=6.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7186.168 E(kin)=5995.831 temperature=354.698 | | Etotal =-13181.999 grad(E)=28.446 E(BOND)=1969.758 E(ANGL)=1670.631 | | E(DIHE)=2895.990 E(IMPR)=320.285 E(VDW )=672.916 E(ELEC)=-20794.494 | | E(HARM)=0.000 E(CDIH)=13.666 E(NCS )=0.000 E(NOE )=69.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7160.542 E(kin)=5921.546 temperature=350.304 | | Etotal =-13082.088 grad(E)=28.627 E(BOND)=1988.258 E(ANGL)=1656.770 | | E(DIHE)=2890.843 E(IMPR)=316.069 E(VDW )=644.834 E(ELEC)=-20670.452 | | E(HARM)=0.000 E(CDIH)=18.846 E(NCS )=0.000 E(NOE )=72.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.370 E(kin)=34.180 temperature=2.022 | | Etotal =35.996 grad(E)=0.162 E(BOND)=28.049 E(ANGL)=27.124 | | E(DIHE)=9.562 E(IMPR)=12.866 E(VDW )=29.234 E(ELEC)=45.736 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=5.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7104.877 E(kin)=5935.582 temperature=351.134 | | Etotal =-13040.459 grad(E)=28.709 E(BOND)=1998.836 E(ANGL)=1659.235 | | E(DIHE)=2892.411 E(IMPR)=325.209 E(VDW )=604.389 E(ELEC)=-20604.808 | | E(HARM)=0.000 E(CDIH)=17.088 E(NCS )=0.000 E(NOE )=67.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.442 E(kin)=55.531 temperature=3.285 | | Etotal =116.274 grad(E)=0.328 E(BOND)=33.374 E(ANGL)=41.282 | | E(DIHE)=12.285 E(IMPR)=23.790 E(VDW )=83.858 E(ELEC)=134.481 | | E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=7.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.06121 0.03985 0.00386 ang. mom. [amu A/ps] : 222596.94660-157904.78318 47772.53701 kin. ener. [Kcal/mol] : 1.81290 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7560.389 E(kin)=5474.913 temperature=323.882 | | Etotal =-13035.302 grad(E)=28.486 E(BOND)=1936.932 E(ANGL)=1722.041 | | E(DIHE)=2895.990 E(IMPR)=448.399 E(VDW )=672.916 E(ELEC)=-20794.494 | | E(HARM)=0.000 E(CDIH)=13.666 E(NCS )=0.000 E(NOE )=69.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8026.430 E(kin)=5489.009 temperature=324.716 | | Etotal =-13515.438 grad(E)=27.997 E(BOND)=1978.587 E(ANGL)=1577.123 | | E(DIHE)=2903.994 E(IMPR)=309.141 E(VDW )=639.901 E(ELEC)=-20996.758 | | E(HARM)=0.000 E(CDIH)=17.604 E(NCS )=0.000 E(NOE )=54.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7814.486 E(kin)=5551.811 temperature=328.431 | | Etotal =-13366.297 grad(E)=27.978 E(BOND)=1954.313 E(ANGL)=1575.730 | | E(DIHE)=2901.068 E(IMPR)=312.298 E(VDW )=639.577 E(ELEC)=-20835.094 | | E(HARM)=0.000 E(CDIH)=17.842 E(NCS )=0.000 E(NOE )=67.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.799 E(kin)=33.739 temperature=1.996 | | Etotal =136.087 grad(E)=0.230 E(BOND)=32.429 E(ANGL)=33.680 | | E(DIHE)=10.339 E(IMPR)=30.544 E(VDW )=32.621 E(ELEC)=80.918 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=8.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8200.706 E(kin)=5507.170 temperature=325.790 | | Etotal =-13707.876 grad(E)=27.441 E(BOND)=1937.143 E(ANGL)=1519.342 | | E(DIHE)=2877.732 E(IMPR)=296.308 E(VDW )=701.616 E(ELEC)=-21128.953 | | E(HARM)=0.000 E(CDIH)=19.671 E(NCS )=0.000 E(NOE )=69.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8147.113 E(kin)=5515.062 temperature=326.257 | | Etotal =-13662.174 grad(E)=27.569 E(BOND)=1923.883 E(ANGL)=1514.944 | | E(DIHE)=2894.741 E(IMPR)=300.152 E(VDW )=730.166 E(ELEC)=-21104.154 | | E(HARM)=0.000 E(CDIH)=16.173 E(NCS )=0.000 E(NOE )=61.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.163 E(kin)=34.531 temperature=2.043 | | Etotal =47.276 grad(E)=0.201 E(BOND)=33.096 E(ANGL)=37.424 | | E(DIHE)=7.745 E(IMPR)=6.390 E(VDW )=37.549 E(ELEC)=61.656 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=5.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7980.799 E(kin)=5533.436 temperature=327.344 | | Etotal =-13514.236 grad(E)=27.773 E(BOND)=1939.098 E(ANGL)=1545.337 | | E(DIHE)=2897.905 E(IMPR)=306.225 E(VDW )=684.872 E(ELEC)=-20969.624 | | E(HARM)=0.000 E(CDIH)=17.008 E(NCS )=0.000 E(NOE )=64.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.135 E(kin)=38.768 temperature=2.293 | | Etotal =179.620 grad(E)=0.297 E(BOND)=36.124 E(ANGL)=46.810 | | E(DIHE)=9.667 E(IMPR)=22.886 E(VDW )=57.347 E(ELEC)=152.555 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=8.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8201.062 E(kin)=5504.133 temperature=325.611 | | Etotal =-13705.195 grad(E)=27.451 E(BOND)=1936.696 E(ANGL)=1520.823 | | E(DIHE)=2887.188 E(IMPR)=274.574 E(VDW )=659.027 E(ELEC)=-21074.949 | | E(HARM)=0.000 E(CDIH)=14.466 E(NCS )=0.000 E(NOE )=76.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8213.411 E(kin)=5493.209 temperature=324.964 | | Etotal =-13706.620 grad(E)=27.514 E(BOND)=1914.144 E(ANGL)=1526.715 | | E(DIHE)=2877.193 E(IMPR)=296.727 E(VDW )=702.069 E(ELEC)=-21104.043 | | E(HARM)=0.000 E(CDIH)=14.494 E(NCS )=0.000 E(NOE )=66.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.123 E(kin)=35.939 temperature=2.126 | | Etotal =36.993 grad(E)=0.231 E(BOND)=34.253 E(ANGL)=29.626 | | E(DIHE)=4.022 E(IMPR)=13.329 E(VDW )=21.270 E(ELEC)=35.814 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=6.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8058.337 E(kin)=5520.027 temperature=326.551 | | Etotal =-13578.364 grad(E)=27.687 E(BOND)=1930.780 E(ANGL)=1539.130 | | E(DIHE)=2891.001 E(IMPR)=303.059 E(VDW )=690.604 E(ELEC)=-21014.430 | | E(HARM)=0.000 E(CDIH)=16.170 E(NCS )=0.000 E(NOE )=65.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=195.607 E(kin)=42.334 temperature=2.504 | | Etotal =173.752 grad(E)=0.303 E(BOND)=37.409 E(ANGL)=42.784 | | E(DIHE)=12.768 E(IMPR)=20.699 E(VDW )=49.081 E(ELEC)=141.273 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=7.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8336.839 E(kin)=5529.770 temperature=327.127 | | Etotal =-13866.608 grad(E)=27.169 E(BOND)=1899.824 E(ANGL)=1490.582 | | E(DIHE)=2865.088 E(IMPR)=316.135 E(VDW )=655.361 E(ELEC)=-21179.585 | | E(HARM)=0.000 E(CDIH)=16.125 E(NCS )=0.000 E(NOE )=69.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8275.432 E(kin)=5511.180 temperature=326.027 | | Etotal =-13786.611 grad(E)=27.443 E(BOND)=1916.821 E(ANGL)=1514.952 | | E(DIHE)=2881.115 E(IMPR)=291.855 E(VDW )=686.603 E(ELEC)=-21157.094 | | E(HARM)=0.000 E(CDIH)=15.690 E(NCS )=0.000 E(NOE )=63.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.169 E(kin)=34.054 temperature=2.015 | | Etotal =49.053 grad(E)=0.196 E(BOND)=32.557 E(ANGL)=28.835 | | E(DIHE)=7.752 E(IMPR)=11.999 E(VDW )=33.014 E(ELEC)=76.187 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=6.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8112.610 E(kin)=5517.815 temperature=326.420 | | Etotal =-13630.426 grad(E)=27.626 E(BOND)=1927.290 E(ANGL)=1533.085 | | E(DIHE)=2888.529 E(IMPR)=300.258 E(VDW )=689.604 E(ELEC)=-21050.096 | | E(HARM)=0.000 E(CDIH)=16.050 E(NCS )=0.000 E(NOE )=64.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.826 E(kin)=40.604 temperature=2.402 | | Etotal =177.131 grad(E)=0.299 E(BOND)=36.758 E(ANGL)=41.113 | | E(DIHE)=12.475 E(IMPR)=19.516 E(VDW )=45.631 E(ELEC)=142.253 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=7.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : -0.01879 0.00842 -0.00402 ang. mom. [amu A/ps] : 3704.63695 36298.95156 192208.82255 kin. ener. [Kcal/mol] : 0.14911 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8648.008 E(kin)=5080.039 temperature=300.522 | | Etotal =-13728.047 grad(E)=27.320 E(BOND)=1868.474 E(ANGL)=1536.704 | | E(DIHE)=2865.088 E(IMPR)=439.924 E(VDW )=655.361 E(ELEC)=-21179.585 | | E(HARM)=0.000 E(CDIH)=16.125 E(NCS )=0.000 E(NOE )=69.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8983.591 E(kin)=5081.544 temperature=300.611 | | Etotal =-14065.135 grad(E)=26.871 E(BOND)=1924.619 E(ANGL)=1436.195 | | E(DIHE)=2892.566 E(IMPR)=268.613 E(VDW )=681.034 E(ELEC)=-21358.507 | | E(HARM)=0.000 E(CDIH)=15.042 E(NCS )=0.000 E(NOE )=75.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8861.705 E(kin)=5112.930 temperature=302.468 | | Etotal =-13974.635 grad(E)=26.958 E(BOND)=1866.641 E(ANGL)=1474.645 | | E(DIHE)=2889.932 E(IMPR)=305.245 E(VDW )=656.199 E(ELEC)=-21251.945 | | E(HARM)=0.000 E(CDIH)=18.353 E(NCS )=0.000 E(NOE )=66.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.692 E(kin)=40.336 temperature=2.386 | | Etotal =97.652 grad(E)=0.328 E(BOND)=43.117 E(ANGL)=39.387 | | E(DIHE)=12.064 E(IMPR)=30.164 E(VDW )=17.360 E(ELEC)=56.756 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=8.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9240.286 E(kin)=5082.699 temperature=300.680 | | Etotal =-14322.986 grad(E)=26.331 E(BOND)=1896.094 E(ANGL)=1395.375 | | E(DIHE)=2889.340 E(IMPR)=271.093 E(VDW )=749.686 E(ELEC)=-21614.618 | | E(HARM)=0.000 E(CDIH)=17.963 E(NCS )=0.000 E(NOE )=72.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9126.223 E(kin)=5101.969 temperature=301.820 | | Etotal =-14228.192 grad(E)=26.628 E(BOND)=1841.655 E(ANGL)=1432.996 | | E(DIHE)=2898.368 E(IMPR)=287.846 E(VDW )=749.147 E(ELEC)=-21521.696 | | E(HARM)=0.000 E(CDIH)=15.271 E(NCS )=0.000 E(NOE )=68.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.231 E(kin)=35.979 temperature=2.128 | | Etotal =90.403 grad(E)=0.306 E(BOND)=36.982 E(ANGL)=29.488 | | E(DIHE)=5.872 E(IMPR)=17.666 E(VDW )=31.855 E(ELEC)=78.585 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=5.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8993.964 E(kin)=5107.449 temperature=302.144 | | Etotal =-14101.414 grad(E)=26.793 E(BOND)=1854.148 E(ANGL)=1453.821 | | E(DIHE)=2894.150 E(IMPR)=296.545 E(VDW )=702.673 E(ELEC)=-21386.821 | | E(HARM)=0.000 E(CDIH)=16.812 E(NCS )=0.000 E(NOE )=67.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.800 E(kin)=38.611 temperature=2.284 | | Etotal =157.883 grad(E)=0.358 E(BOND)=42.065 E(ANGL)=40.547 | | E(DIHE)=10.383 E(IMPR)=26.204 E(VDW )=53.084 E(ELEC)=151.294 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=7.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9256.258 E(kin)=5035.399 temperature=297.881 | | Etotal =-14291.657 grad(E)=26.490 E(BOND)=1895.789 E(ANGL)=1380.275 | | E(DIHE)=2888.902 E(IMPR)=277.111 E(VDW )=875.747 E(ELEC)=-21705.088 | | E(HARM)=0.000 E(CDIH)=18.791 E(NCS )=0.000 E(NOE )=76.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9258.010 E(kin)=5072.308 temperature=300.065 | | Etotal =-14330.317 grad(E)=26.474 E(BOND)=1827.559 E(ANGL)=1410.508 | | E(DIHE)=2881.971 E(IMPR)=284.346 E(VDW )=834.887 E(ELEC)=-21653.946 | | E(HARM)=0.000 E(CDIH)=16.355 E(NCS )=0.000 E(NOE )=68.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.809 E(kin)=34.281 temperature=2.028 | | Etotal =37.896 grad(E)=0.104 E(BOND)=33.195 E(ANGL)=24.385 | | E(DIHE)=6.357 E(IMPR)=13.209 E(VDW )=36.356 E(ELEC)=51.623 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=3.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9081.979 E(kin)=5095.735 temperature=301.451 | | Etotal =-14177.715 grad(E)=26.687 E(BOND)=1845.285 E(ANGL)=1439.383 | | E(DIHE)=2890.091 E(IMPR)=292.479 E(VDW )=746.744 E(ELEC)=-21475.863 | | E(HARM)=0.000 E(CDIH)=16.660 E(NCS )=0.000 E(NOE )=67.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.459 E(kin)=40.743 temperature=2.410 | | Etotal =169.530 grad(E)=0.334 E(BOND)=41.280 E(ANGL)=41.366 | | E(DIHE)=10.876 E(IMPR)=23.431 E(VDW )=78.764 E(ELEC)=178.900 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=6.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9375.857 E(kin)=5135.417 temperature=303.798 | | Etotal =-14511.274 grad(E)=26.111 E(BOND)=1821.359 E(ANGL)=1392.382 | | E(DIHE)=2899.387 E(IMPR)=271.523 E(VDW )=763.850 E(ELEC)=-21734.476 | | E(HARM)=0.000 E(CDIH)=17.010 E(NCS )=0.000 E(NOE )=57.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9301.479 E(kin)=5088.531 temperature=301.025 | | Etotal =-14390.010 grad(E)=26.395 E(BOND)=1821.289 E(ANGL)=1408.850 | | E(DIHE)=2890.913 E(IMPR)=290.924 E(VDW )=788.891 E(ELEC)=-21676.408 | | E(HARM)=0.000 E(CDIH)=15.666 E(NCS )=0.000 E(NOE )=69.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.770 E(kin)=28.282 temperature=1.673 | | Etotal =54.237 grad(E)=0.168 E(BOND)=44.403 E(ANGL)=22.025 | | E(DIHE)=8.324 E(IMPR)=12.507 E(VDW )=49.130 E(ELEC)=36.517 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=7.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9136.854 E(kin)=5093.934 temperature=301.344 | | Etotal =-14230.789 grad(E)=26.614 E(BOND)=1839.286 E(ANGL)=1431.750 | | E(DIHE)=2890.296 E(IMPR)=292.090 E(VDW )=757.281 E(ELEC)=-21525.999 | | E(HARM)=0.000 E(CDIH)=16.411 E(NCS )=0.000 E(NOE )=68.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.053 E(kin)=38.141 temperature=2.256 | | Etotal =175.332 grad(E)=0.327 E(BOND)=43.346 E(ANGL)=39.742 | | E(DIHE)=10.304 E(IMPR)=21.244 E(VDW )=74.762 E(ELEC)=178.544 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=6.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : -0.00640 0.00376 -0.00527 ang. mom. [amu A/ps] : -99631.66304 227339.18159 238631.93457 kin. ener. [Kcal/mol] : 0.02810 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9749.908 E(kin)=4660.480 temperature=275.702 | | Etotal =-14410.388 grad(E)=26.303 E(BOND)=1792.402 E(ANGL)=1437.030 | | E(DIHE)=2899.387 E(IMPR)=356.717 E(VDW )=763.850 E(ELEC)=-21734.476 | | E(HARM)=0.000 E(CDIH)=17.010 E(NCS )=0.000 E(NOE )=57.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10107.346 E(kin)=4657.169 temperature=275.506 | | Etotal =-14764.515 grad(E)=25.404 E(BOND)=1756.230 E(ANGL)=1307.194 | | E(DIHE)=2886.312 E(IMPR)=289.447 E(VDW )=902.667 E(ELEC)=-21985.351 | | E(HARM)=0.000 E(CDIH)=13.803 E(NCS )=0.000 E(NOE )=65.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9976.631 E(kin)=4691.551 temperature=277.540 | | Etotal =-14668.182 grad(E)=25.703 E(BOND)=1753.385 E(ANGL)=1349.149 | | E(DIHE)=2895.073 E(IMPR)=287.455 E(VDW )=796.710 E(ELEC)=-21829.675 | | E(HARM)=0.000 E(CDIH)=14.652 E(NCS )=0.000 E(NOE )=65.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.258 E(kin)=37.682 temperature=2.229 | | Etotal =109.869 grad(E)=0.223 E(BOND)=37.324 E(ANGL)=39.031 | | E(DIHE)=8.232 E(IMPR)=15.815 E(VDW )=65.727 E(ELEC)=106.127 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=3.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10286.648 E(kin)=4661.833 temperature=275.782 | | Etotal =-14948.481 grad(E)=25.223 E(BOND)=1753.519 E(ANGL)=1292.144 | | E(DIHE)=2882.041 E(IMPR)=239.027 E(VDW )=944.890 E(ELEC)=-22145.649 | | E(HARM)=0.000 E(CDIH)=14.602 E(NCS )=0.000 E(NOE )=70.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10220.418 E(kin)=4670.644 temperature=276.303 | | Etotal =-14891.062 grad(E)=25.347 E(BOND)=1727.553 E(ANGL)=1306.367 | | E(DIHE)=2879.447 E(IMPR)=269.503 E(VDW )=869.535 E(ELEC)=-22025.135 | | E(HARM)=0.000 E(CDIH)=15.725 E(NCS )=0.000 E(NOE )=65.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.581 E(kin)=32.169 temperature=1.903 | | Etotal =59.523 grad(E)=0.206 E(BOND)=32.161 E(ANGL)=23.460 | | E(DIHE)=5.051 E(IMPR)=12.532 E(VDW )=31.898 E(ELEC)=68.809 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=3.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10098.525 E(kin)=4681.097 temperature=276.922 | | Etotal =-14779.622 grad(E)=25.525 E(BOND)=1740.469 E(ANGL)=1327.758 | | E(DIHE)=2887.260 E(IMPR)=278.479 E(VDW )=833.122 E(ELEC)=-21927.405 | | E(HARM)=0.000 E(CDIH)=15.189 E(NCS )=0.000 E(NOE )=65.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.641 E(kin)=36.560 temperature=2.163 | | Etotal =142.218 grad(E)=0.279 E(BOND)=37.155 E(ANGL)=38.658 | | E(DIHE)=10.377 E(IMPR)=16.857 E(VDW )=63.203 E(ELEC)=132.476 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=3.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10301.269 E(kin)=4713.797 temperature=278.856 | | Etotal =-15015.067 grad(E)=25.193 E(BOND)=1715.512 E(ANGL)=1281.693 | | E(DIHE)=2895.244 E(IMPR)=259.237 E(VDW )=912.337 E(ELEC)=-22162.640 | | E(HARM)=0.000 E(CDIH)=11.629 E(NCS )=0.000 E(NOE )=71.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10284.345 E(kin)=4652.305 temperature=275.219 | | Etotal =-14936.650 grad(E)=25.281 E(BOND)=1731.537 E(ANGL)=1305.589 | | E(DIHE)=2877.601 E(IMPR)=265.349 E(VDW )=977.307 E(ELEC)=-22172.562 | | E(HARM)=0.000 E(CDIH)=14.039 E(NCS )=0.000 E(NOE )=64.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.181 E(kin)=28.917 temperature=1.711 | | Etotal =29.771 grad(E)=0.138 E(BOND)=39.018 E(ANGL)=23.791 | | E(DIHE)=7.516 E(IMPR)=12.018 E(VDW )=25.182 E(ELEC)=27.401 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=4.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10160.465 E(kin)=4671.500 temperature=276.354 | | Etotal =-14831.965 grad(E)=25.444 E(BOND)=1737.491 E(ANGL)=1320.368 | | E(DIHE)=2884.040 E(IMPR)=274.102 E(VDW )=881.184 E(ELEC)=-22009.124 | | E(HARM)=0.000 E(CDIH)=14.806 E(NCS )=0.000 E(NOE )=65.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.109 E(kin)=36.797 temperature=2.177 | | Etotal =138.777 grad(E)=0.267 E(BOND)=38.020 E(ANGL)=35.975 | | E(DIHE)=10.552 E(IMPR)=16.610 E(VDW )=86.570 E(ELEC)=159.080 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=4.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10282.315 E(kin)=4643.667 temperature=274.708 | | Etotal =-14925.982 grad(E)=25.236 E(BOND)=1730.033 E(ANGL)=1317.486 | | E(DIHE)=2888.348 E(IMPR)=265.642 E(VDW )=866.072 E(ELEC)=-22077.810 | | E(HARM)=0.000 E(CDIH)=15.900 E(NCS )=0.000 E(NOE )=68.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10335.642 E(kin)=4644.411 temperature=274.752 | | Etotal =-14980.053 grad(E)=25.231 E(BOND)=1719.800 E(ANGL)=1298.460 | | E(DIHE)=2880.058 E(IMPR)=277.170 E(VDW )=878.761 E(ELEC)=-22119.421 | | E(HARM)=0.000 E(CDIH)=15.591 E(NCS )=0.000 E(NOE )=69.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.469 E(kin)=27.936 temperature=1.653 | | Etotal =40.739 grad(E)=0.121 E(BOND)=33.412 E(ANGL)=19.861 | | E(DIHE)=5.380 E(IMPR)=13.672 E(VDW )=9.575 E(ELEC)=31.162 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=6.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10204.259 E(kin)=4664.728 temperature=275.953 | | Etotal =-14868.987 grad(E)=25.390 E(BOND)=1733.069 E(ANGL)=1314.891 | | E(DIHE)=2883.045 E(IMPR)=274.869 E(VDW )=880.578 E(ELEC)=-22036.698 | | E(HARM)=0.000 E(CDIH)=15.002 E(NCS )=0.000 E(NOE )=66.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.876 E(kin)=36.718 temperature=2.172 | | Etotal =137.735 grad(E)=0.256 E(BOND)=37.709 E(ANGL)=34.048 | | E(DIHE)=9.681 E(IMPR)=15.982 E(VDW )=75.132 E(ELEC)=146.641 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=5.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.02005 0.01512 -0.02409 ang. mom. [amu A/ps] : 28468.99545 179709.94016 71028.86416 kin. ener. [Kcal/mol] : 0.41036 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10667.048 E(kin)=4159.926 temperature=246.091 | | Etotal =-14826.974 grad(E)=25.554 E(BOND)=1701.391 E(ANGL)=1359.271 | | E(DIHE)=2888.348 E(IMPR)=351.506 E(VDW )=866.072 E(ELEC)=-22077.810 | | E(HARM)=0.000 E(CDIH)=15.900 E(NCS )=0.000 E(NOE )=68.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11133.892 E(kin)=4282.320 temperature=253.331 | | Etotal =-15416.212 grad(E)=24.628 E(BOND)=1621.390 E(ANGL)=1201.015 | | E(DIHE)=2887.819 E(IMPR)=261.750 E(VDW )=844.838 E(ELEC)=-22322.071 | | E(HARM)=0.000 E(CDIH)=15.088 E(NCS )=0.000 E(NOE )=73.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10933.592 E(kin)=4285.803 temperature=253.537 | | Etotal =-15219.395 grad(E)=24.851 E(BOND)=1651.386 E(ANGL)=1235.377 | | E(DIHE)=2880.908 E(IMPR)=276.241 E(VDW )=842.350 E(ELEC)=-22186.357 | | E(HARM)=0.000 E(CDIH)=15.805 E(NCS )=0.000 E(NOE )=64.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.102 E(kin)=33.136 temperature=1.960 | | Etotal =131.925 grad(E)=0.250 E(BOND)=29.837 E(ANGL)=32.345 | | E(DIHE)=5.113 E(IMPR)=21.260 E(VDW )=12.618 E(ELEC)=72.776 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=4.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11207.647 E(kin)=4215.712 temperature=249.391 | | Etotal =-15423.359 grad(E)=24.289 E(BOND)=1613.766 E(ANGL)=1195.578 | | E(DIHE)=2879.094 E(IMPR)=267.810 E(VDW )=941.275 E(ELEC)=-22409.891 | | E(HARM)=0.000 E(CDIH)=20.486 E(NCS )=0.000 E(NOE )=68.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11203.652 E(kin)=4232.548 temperature=250.387 | | Etotal =-15436.200 grad(E)=24.468 E(BOND)=1629.743 E(ANGL)=1194.296 | | E(DIHE)=2874.159 E(IMPR)=257.269 E(VDW )=894.043 E(ELEC)=-22369.401 | | E(HARM)=0.000 E(CDIH)=15.603 E(NCS )=0.000 E(NOE )=68.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.138 E(kin)=29.596 temperature=1.751 | | Etotal =26.245 grad(E)=0.206 E(BOND)=28.383 E(ANGL)=31.508 | | E(DIHE)=6.028 E(IMPR)=10.224 E(VDW )=38.493 E(ELEC)=28.394 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=5.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11068.622 E(kin)=4259.175 temperature=251.962 | | Etotal =-15327.797 grad(E)=24.660 E(BOND)=1640.564 E(ANGL)=1214.836 | | E(DIHE)=2877.533 E(IMPR)=266.755 E(VDW )=868.196 E(ELEC)=-22277.879 | | E(HARM)=0.000 E(CDIH)=15.704 E(NCS )=0.000 E(NOE )=66.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.073 E(kin)=41.183 temperature=2.436 | | Etotal =144.214 grad(E)=0.299 E(BOND)=31.065 E(ANGL)=37.966 | | E(DIHE)=6.529 E(IMPR)=19.190 E(VDW )=38.581 E(ELEC)=106.900 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=4.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11217.437 E(kin)=4250.718 temperature=251.462 | | Etotal =-15468.155 grad(E)=24.053 E(BOND)=1620.639 E(ANGL)=1204.727 | | E(DIHE)=2874.778 E(IMPR)=249.181 E(VDW )=976.195 E(ELEC)=-22476.661 | | E(HARM)=0.000 E(CDIH)=18.276 E(NCS )=0.000 E(NOE )=64.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11215.347 E(kin)=4227.625 temperature=250.096 | | Etotal =-15442.972 grad(E)=24.458 E(BOND)=1621.989 E(ANGL)=1199.936 | | E(DIHE)=2879.198 E(IMPR)=259.172 E(VDW )=942.703 E(ELEC)=-22425.888 | | E(HARM)=0.000 E(CDIH)=16.354 E(NCS )=0.000 E(NOE )=63.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.445 E(kin)=29.926 temperature=1.770 | | Etotal =31.564 grad(E)=0.241 E(BOND)=32.892 E(ANGL)=21.390 | | E(DIHE)=6.122 E(IMPR)=8.099 E(VDW )=31.515 E(ELEC)=42.171 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=7.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11117.530 E(kin)=4248.659 temperature=251.340 | | Etotal =-15366.189 grad(E)=24.593 E(BOND)=1634.373 E(ANGL)=1209.869 | | E(DIHE)=2878.088 E(IMPR)=264.227 E(VDW )=893.032 E(ELEC)=-22327.215 | | E(HARM)=0.000 E(CDIH)=15.921 E(NCS )=0.000 E(NOE )=65.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.361 E(kin)=40.625 temperature=2.403 | | Etotal =130.939 grad(E)=0.296 E(BOND)=32.873 E(ANGL)=34.100 | | E(DIHE)=6.444 E(IMPR)=16.738 E(VDW )=50.567 E(ELEC)=114.365 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=5.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11292.401 E(kin)=4273.670 temperature=252.819 | | Etotal =-15566.071 grad(E)=24.159 E(BOND)=1653.316 E(ANGL)=1160.569 | | E(DIHE)=2871.232 E(IMPR)=236.279 E(VDW )=1032.195 E(ELEC)=-22595.925 | | E(HARM)=0.000 E(CDIH)=16.910 E(NCS )=0.000 E(NOE )=59.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11270.467 E(kin)=4236.286 temperature=250.608 | | Etotal =-15506.753 grad(E)=24.379 E(BOND)=1625.633 E(ANGL)=1218.138 | | E(DIHE)=2874.399 E(IMPR)=255.030 E(VDW )=980.985 E(ELEC)=-22539.759 | | E(HARM)=0.000 E(CDIH)=13.744 E(NCS )=0.000 E(NOE )=65.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.878 E(kin)=27.839 temperature=1.647 | | Etotal =41.934 grad(E)=0.254 E(BOND)=23.457 E(ANGL)=23.886 | | E(DIHE)=4.396 E(IMPR)=12.250 E(VDW )=34.495 E(ELEC)=59.922 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=4.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11155.765 E(kin)=4245.565 temperature=251.157 | | Etotal =-15401.330 grad(E)=24.539 E(BOND)=1632.188 E(ANGL)=1211.937 | | E(DIHE)=2877.166 E(IMPR)=261.928 E(VDW )=915.020 E(ELEC)=-22380.351 | | E(HARM)=0.000 E(CDIH)=15.377 E(NCS )=0.000 E(NOE )=65.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.090 E(kin)=38.213 temperature=2.261 | | Etotal =130.396 grad(E)=0.301 E(BOND)=31.022 E(ANGL)=32.055 | | E(DIHE)=6.207 E(IMPR)=16.232 E(VDW )=60.545 E(ELEC)=138.483 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=5.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.03595 -0.00990 0.02190 ang. mom. [amu A/ps] : -39133.14371 134667.80387 -86105.72209 kin. ener. [Kcal/mol] : 0.63366 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11613.577 E(kin)=3865.254 temperature=228.659 | | Etotal =-15478.832 grad(E)=24.613 E(BOND)=1627.885 E(ANGL)=1199.503 | | E(DIHE)=2871.232 E(IMPR)=310.014 E(VDW )=1032.195 E(ELEC)=-22595.925 | | E(HARM)=0.000 E(CDIH)=16.910 E(NCS )=0.000 E(NOE )=59.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12156.685 E(kin)=3833.056 temperature=226.754 | | Etotal =-15989.742 grad(E)=23.583 E(BOND)=1564.789 E(ANGL)=1058.176 | | E(DIHE)=2883.991 E(IMPR)=248.125 E(VDW )=1024.429 E(ELEC)=-22844.545 | | E(HARM)=0.000 E(CDIH)=12.544 E(NCS )=0.000 E(NOE )=62.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11960.196 E(kin)=3868.761 temperature=228.866 | | Etotal =-15828.957 grad(E)=24.077 E(BOND)=1576.649 E(ANGL)=1128.710 | | E(DIHE)=2881.322 E(IMPR)=259.731 E(VDW )=993.613 E(ELEC)=-22746.014 | | E(HARM)=0.000 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=63.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.792 E(kin)=42.112 temperature=2.491 | | Etotal =140.610 grad(E)=0.349 E(BOND)=33.880 E(ANGL)=37.828 | | E(DIHE)=4.332 E(IMPR)=13.011 E(VDW )=18.961 E(ELEC)=74.820 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=2.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12197.493 E(kin)=3848.036 temperature=227.640 | | Etotal =-16045.529 grad(E)=23.432 E(BOND)=1550.425 E(ANGL)=1096.320 | | E(DIHE)=2870.951 E(IMPR)=228.681 E(VDW )=984.009 E(ELEC)=-22859.124 | | E(HARM)=0.000 E(CDIH)=18.104 E(NCS )=0.000 E(NOE )=65.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12165.794 E(kin)=3808.834 temperature=225.321 | | Etotal =-15974.629 grad(E)=23.729 E(BOND)=1552.010 E(ANGL)=1101.968 | | E(DIHE)=2877.821 E(IMPR)=236.928 E(VDW )=1012.701 E(ELEC)=-22832.366 | | E(HARM)=0.000 E(CDIH)=14.082 E(NCS )=0.000 E(NOE )=62.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.648 E(kin)=24.562 temperature=1.453 | | Etotal =32.634 grad(E)=0.208 E(BOND)=27.110 E(ANGL)=18.746 | | E(DIHE)=5.428 E(IMPR)=8.583 E(VDW )=36.194 E(ELEC)=28.268 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=3.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12062.995 E(kin)=3838.797 temperature=227.093 | | Etotal =-15901.793 grad(E)=23.903 E(BOND)=1564.330 E(ANGL)=1115.339 | | E(DIHE)=2879.571 E(IMPR)=248.329 E(VDW )=1003.157 E(ELEC)=-22789.190 | | E(HARM)=0.000 E(CDIH)=14.039 E(NCS )=0.000 E(NOE )=62.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.667 E(kin)=45.674 temperature=2.702 | | Etotal =125.392 grad(E)=0.336 E(BOND)=33.063 E(ANGL)=32.711 | | E(DIHE)=5.213 E(IMPR)=15.858 E(VDW )=30.428 E(ELEC)=71.153 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=3.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12280.153 E(kin)=3789.978 temperature=224.205 | | Etotal =-16070.130 grad(E)=23.864 E(BOND)=1571.567 E(ANGL)=1101.214 | | E(DIHE)=2869.895 E(IMPR)=228.573 E(VDW )=1056.177 E(ELEC)=-22987.827 | | E(HARM)=0.000 E(CDIH)=18.498 E(NCS )=0.000 E(NOE )=71.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12242.418 E(kin)=3813.562 temperature=225.601 | | Etotal =-16055.980 grad(E)=23.623 E(BOND)=1547.153 E(ANGL)=1090.199 | | E(DIHE)=2872.152 E(IMPR)=238.350 E(VDW )=1036.137 E(ELEC)=-22917.774 | | E(HARM)=0.000 E(CDIH)=13.688 E(NCS )=0.000 E(NOE )=64.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.697 E(kin)=20.804 temperature=1.231 | | Etotal =28.913 grad(E)=0.237 E(BOND)=33.898 E(ANGL)=19.065 | | E(DIHE)=3.705 E(IMPR)=8.269 E(VDW )=19.271 E(ELEC)=41.426 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=3.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12122.803 E(kin)=3830.386 temperature=226.596 | | Etotal =-15953.189 grad(E)=23.810 E(BOND)=1558.604 E(ANGL)=1106.959 | | E(DIHE)=2877.098 E(IMPR)=245.003 E(VDW )=1014.150 E(ELEC)=-22832.051 | | E(HARM)=0.000 E(CDIH)=13.922 E(NCS )=0.000 E(NOE )=63.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.178 E(kin)=40.945 temperature=2.422 | | Etotal =126.664 grad(E)=0.334 E(BOND)=34.313 E(ANGL)=31.224 | | E(DIHE)=5.910 E(IMPR)=14.580 E(VDW )=31.348 E(ELEC)=87.301 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=3.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12303.395 E(kin)=3760.547 temperature=222.464 | | Etotal =-16063.943 grad(E)=23.698 E(BOND)=1597.531 E(ANGL)=1118.217 | | E(DIHE)=2874.133 E(IMPR)=241.587 E(VDW )=1038.796 E(ELEC)=-23019.637 | | E(HARM)=0.000 E(CDIH)=12.765 E(NCS )=0.000 E(NOE )=72.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12313.977 E(kin)=3805.159 temperature=225.104 | | Etotal =-16119.135 grad(E)=23.501 E(BOND)=1537.582 E(ANGL)=1092.534 | | E(DIHE)=2869.057 E(IMPR)=239.174 E(VDW )=1054.424 E(ELEC)=-22991.720 | | E(HARM)=0.000 E(CDIH)=13.559 E(NCS )=0.000 E(NOE )=66.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.617 E(kin)=21.534 temperature=1.274 | | Etotal =27.209 grad(E)=0.165 E(BOND)=25.649 E(ANGL)=17.701 | | E(DIHE)=3.721 E(IMPR)=9.397 E(VDW )=14.881 E(ELEC)=24.100 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=3.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12170.596 E(kin)=3824.079 temperature=226.223 | | Etotal =-15994.675 grad(E)=23.733 E(BOND)=1553.349 E(ANGL)=1103.353 | | E(DIHE)=2875.088 E(IMPR)=243.546 E(VDW )=1024.219 E(ELEC)=-22871.968 | | E(HARM)=0.000 E(CDIH)=13.831 E(NCS )=0.000 E(NOE )=63.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.174 E(kin)=38.635 temperature=2.286 | | Etotal =131.839 grad(E)=0.329 E(BOND)=33.621 E(ANGL)=29.130 | | E(DIHE)=6.464 E(IMPR)=13.707 E(VDW )=33.114 E(ELEC)=103.157 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=3.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : -0.01071 0.00889 0.00301 ang. mom. [amu A/ps] : -43130.11445 124355.76983 56577.06067 kin. ener. [Kcal/mol] : 0.06870 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12639.573 E(kin)=3388.446 temperature=200.452 | | Etotal =-16028.019 grad(E)=23.833 E(BOND)=1572.753 E(ANGL)=1157.755 | | E(DIHE)=2874.133 E(IMPR)=262.751 E(VDW )=1038.796 E(ELEC)=-23019.637 | | E(HARM)=0.000 E(CDIH)=12.765 E(NCS )=0.000 E(NOE )=72.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13166.611 E(kin)=3396.657 temperature=200.938 | | Etotal =-16563.268 grad(E)=22.670 E(BOND)=1500.760 E(ANGL)=1007.420 | | E(DIHE)=2867.775 E(IMPR)=205.560 E(VDW )=1075.743 E(ELEC)=-23306.466 | | E(HARM)=0.000 E(CDIH)=13.512 E(NCS )=0.000 E(NOE )=72.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12954.242 E(kin)=3445.465 temperature=203.825 | | Etotal =-16399.708 grad(E)=22.728 E(BOND)=1469.297 E(ANGL)=1050.662 | | E(DIHE)=2873.128 E(IMPR)=224.817 E(VDW )=1043.195 E(ELEC)=-23142.726 | | E(HARM)=0.000 E(CDIH)=13.605 E(NCS )=0.000 E(NOE )=68.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.214 E(kin)=30.847 temperature=1.825 | | Etotal =132.722 grad(E)=0.328 E(BOND)=32.855 E(ANGL)=30.315 | | E(DIHE)=5.677 E(IMPR)=12.293 E(VDW )=27.825 E(ELEC)=103.361 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=5.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13252.787 E(kin)=3355.831 temperature=198.522 | | Etotal =-16608.618 grad(E)=22.315 E(BOND)=1494.358 E(ANGL)=1023.415 | | E(DIHE)=2868.798 E(IMPR)=211.487 E(VDW )=1109.269 E(ELEC)=-23395.751 | | E(HARM)=0.000 E(CDIH)=14.441 E(NCS )=0.000 E(NOE )=65.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13222.276 E(kin)=3389.768 temperature=200.530 | | Etotal =-16612.043 grad(E)=22.281 E(BOND)=1446.901 E(ANGL)=1005.505 | | E(DIHE)=2869.176 E(IMPR)=218.718 E(VDW )=1132.181 E(ELEC)=-23360.509 | | E(HARM)=0.000 E(CDIH)=12.228 E(NCS )=0.000 E(NOE )=63.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.743 E(kin)=23.243 temperature=1.375 | | Etotal =30.505 grad(E)=0.230 E(BOND)=36.651 E(ANGL)=18.175 | | E(DIHE)=3.722 E(IMPR)=5.576 E(VDW )=50.813 E(ELEC)=71.522 | | E(HARM)=0.000 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=3.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13088.259 E(kin)=3417.617 temperature=202.178 | | Etotal =-16505.875 grad(E)=22.504 E(BOND)=1458.099 E(ANGL)=1028.084 | | E(DIHE)=2871.152 E(IMPR)=221.768 E(VDW )=1087.688 E(ELEC)=-23251.618 | | E(HARM)=0.000 E(CDIH)=12.917 E(NCS )=0.000 E(NOE )=66.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.216 E(kin)=39.006 temperature=2.307 | | Etotal =143.334 grad(E)=0.361 E(BOND)=36.561 E(ANGL)=33.682 | | E(DIHE)=5.191 E(IMPR)=10.020 E(VDW )=60.479 E(ELEC)=140.559 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=4.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13340.003 E(kin)=3450.243 temperature=204.108 | | Etotal =-16790.246 grad(E)=21.831 E(BOND)=1428.154 E(ANGL)=962.064 | | E(DIHE)=2883.812 E(IMPR)=216.853 E(VDW )=1106.236 E(ELEC)=-23463.110 | | E(HARM)=0.000 E(CDIH)=13.979 E(NCS )=0.000 E(NOE )=61.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13280.141 E(kin)=3393.504 temperature=200.751 | | Etotal =-16673.644 grad(E)=22.181 E(BOND)=1436.090 E(ANGL)=1003.120 | | E(DIHE)=2872.133 E(IMPR)=222.799 E(VDW )=1136.035 E(ELEC)=-23416.581 | | E(HARM)=0.000 E(CDIH)=12.889 E(NCS )=0.000 E(NOE )=59.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.522 E(kin)=22.055 temperature=1.305 | | Etotal =38.116 grad(E)=0.157 E(BOND)=23.886 E(ANGL)=21.194 | | E(DIHE)=5.139 E(IMPR)=11.769 E(VDW )=41.151 E(ELEC)=48.857 | | E(HARM)=0.000 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=1.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13152.219 E(kin)=3409.579 temperature=201.702 | | Etotal =-16561.798 grad(E)=22.396 E(BOND)=1450.763 E(ANGL)=1019.762 | | E(DIHE)=2871.479 E(IMPR)=222.111 E(VDW )=1103.804 E(ELEC)=-23306.605 | | E(HARM)=0.000 E(CDIH)=12.908 E(NCS )=0.000 E(NOE )=63.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.431 E(kin)=36.134 temperature=2.138 | | Etotal =142.952 grad(E)=0.344 E(BOND)=34.482 E(ANGL)=32.319 | | E(DIHE)=5.194 E(IMPR)=10.646 E(VDW )=59.350 E(ELEC)=141.471 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=5.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13338.834 E(kin)=3364.142 temperature=199.014 | | Etotal =-16702.977 grad(E)=22.140 E(BOND)=1453.905 E(ANGL)=1025.965 | | E(DIHE)=2877.596 E(IMPR)=218.554 E(VDW )=1142.031 E(ELEC)=-23492.199 | | E(HARM)=0.000 E(CDIH)=10.871 E(NCS )=0.000 E(NOE )=60.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13350.649 E(kin)=3378.914 temperature=199.888 | | Etotal =-16729.562 grad(E)=22.066 E(BOND)=1428.526 E(ANGL)=1007.908 | | E(DIHE)=2879.926 E(IMPR)=219.271 E(VDW )=1145.963 E(ELEC)=-23485.356 | | E(HARM)=0.000 E(CDIH)=13.612 E(NCS )=0.000 E(NOE )=60.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.982 E(kin)=18.929 temperature=1.120 | | Etotal =20.503 grad(E)=0.163 E(BOND)=28.144 E(ANGL)=20.494 | | E(DIHE)=7.540 E(IMPR)=11.479 E(VDW )=22.353 E(ELEC)=26.414 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=2.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13201.827 E(kin)=3401.913 temperature=201.248 | | Etotal =-16603.739 grad(E)=22.314 E(BOND)=1445.203 E(ANGL)=1016.799 | | E(DIHE)=2873.591 E(IMPR)=221.401 E(VDW )=1114.343 E(ELEC)=-23351.293 | | E(HARM)=0.000 E(CDIH)=13.084 E(NCS )=0.000 E(NOE )=63.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.350 E(kin)=35.286 temperature=2.087 | | Etotal =143.905 grad(E)=0.341 E(BOND)=34.387 E(ANGL)=30.245 | | E(DIHE)=6.916 E(IMPR)=10.930 E(VDW )=55.677 E(ELEC)=145.520 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=4.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : -0.00943 -0.01062 -0.01770 ang. mom. [amu A/ps] :-236396.04156 6080.35991 9.48170 kin. ener. [Kcal/mol] : 0.17441 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13764.459 E(kin)=2913.173 temperature=172.336 | | Etotal =-16677.632 grad(E)=22.214 E(BOND)=1432.350 E(ANGL)=1063.187 | | E(DIHE)=2877.596 E(IMPR)=228.231 E(VDW )=1142.031 E(ELEC)=-23492.199 | | E(HARM)=0.000 E(CDIH)=10.871 E(NCS )=0.000 E(NOE )=60.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14174.355 E(kin)=3008.258 temperature=177.961 | | Etotal =-17182.613 grad(E)=20.965 E(BOND)=1402.097 E(ANGL)=933.493 | | E(DIHE)=2877.065 E(IMPR)=195.052 E(VDW )=1201.166 E(ELEC)=-23866.151 | | E(HARM)=0.000 E(CDIH)=11.298 E(NCS )=0.000 E(NOE )=63.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13995.969 E(kin)=3009.743 temperature=178.049 | | Etotal =-17005.712 grad(E)=21.436 E(BOND)=1386.454 E(ANGL)=950.803 | | E(DIHE)=2874.512 E(IMPR)=212.750 E(VDW )=1126.203 E(ELEC)=-23632.959 | | E(HARM)=0.000 E(CDIH)=15.145 E(NCS )=0.000 E(NOE )=61.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.418 E(kin)=26.907 temperature=1.592 | | Etotal =128.052 grad(E)=0.255 E(BOND)=30.203 E(ANGL)=34.417 | | E(DIHE)=4.732 E(IMPR)=8.623 E(VDW )=34.966 E(ELEC)=107.250 | | E(HARM)=0.000 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=4.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14262.797 E(kin)=2966.738 temperature=175.505 | | Etotal =-17229.535 grad(E)=20.984 E(BOND)=1397.823 E(ANGL)=904.535 | | E(DIHE)=2859.526 E(IMPR)=198.450 E(VDW )=1268.440 E(ELEC)=-23942.378 | | E(HARM)=0.000 E(CDIH)=11.818 E(NCS )=0.000 E(NOE )=72.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14267.182 E(kin)=2968.300 temperature=175.597 | | Etotal =-17235.482 grad(E)=20.962 E(BOND)=1355.449 E(ANGL)=914.010 | | E(DIHE)=2864.246 E(IMPR)=208.929 E(VDW )=1270.331 E(ELEC)=-23924.188 | | E(HARM)=0.000 E(CDIH)=12.568 E(NCS )=0.000 E(NOE )=63.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.682 E(kin)=24.441 temperature=1.446 | | Etotal =22.946 grad(E)=0.117 E(BOND)=28.850 E(ANGL)=17.743 | | E(DIHE)=7.417 E(IMPR)=6.905 E(VDW )=34.893 E(ELEC)=47.271 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=3.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14131.576 E(kin)=2989.021 temperature=176.823 | | Etotal =-17120.597 grad(E)=21.199 E(BOND)=1370.952 E(ANGL)=932.406 | | E(DIHE)=2869.379 E(IMPR)=210.840 E(VDW )=1198.267 E(ELEC)=-23778.574 | | E(HARM)=0.000 E(CDIH)=13.857 E(NCS )=0.000 E(NOE )=62.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.733 E(kin)=33.016 temperature=1.953 | | Etotal =147.175 grad(E)=0.309 E(BOND)=33.356 E(ANGL)=32.986 | | E(DIHE)=8.065 E(IMPR)=8.041 E(VDW )=80.083 E(ELEC)=167.547 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=4.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14290.206 E(kin)=2942.285 temperature=174.058 | | Etotal =-17232.491 grad(E)=21.093 E(BOND)=1376.178 E(ANGL)=882.379 | | E(DIHE)=2869.754 E(IMPR)=205.490 E(VDW )=1234.144 E(ELEC)=-23874.776 | | E(HARM)=0.000 E(CDIH)=11.405 E(NCS )=0.000 E(NOE )=62.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14298.679 E(kin)=2961.359 temperature=175.186 | | Etotal =-17260.038 grad(E)=20.886 E(BOND)=1357.588 E(ANGL)=894.307 | | E(DIHE)=2861.714 E(IMPR)=202.465 E(VDW )=1254.113 E(ELEC)=-23906.639 | | E(HARM)=0.000 E(CDIH)=13.507 E(NCS )=0.000 E(NOE )=62.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.175 E(kin)=17.435 temperature=1.031 | | Etotal =19.025 grad(E)=0.121 E(BOND)=26.312 E(ANGL)=12.330 | | E(DIHE)=3.840 E(IMPR)=5.705 E(VDW )=17.487 E(ELEC)=24.751 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=5.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14187.277 E(kin)=2979.800 temperature=176.277 | | Etotal =-17167.077 grad(E)=21.095 E(BOND)=1366.497 E(ANGL)=919.707 | | E(DIHE)=2866.824 E(IMPR)=208.048 E(VDW )=1216.882 E(ELEC)=-23821.262 | | E(HARM)=0.000 E(CDIH)=13.740 E(NCS )=0.000 E(NOE )=62.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.975 E(kin)=31.592 temperature=1.869 | | Etotal =137.411 grad(E)=0.301 E(BOND)=31.815 E(ANGL)=33.146 | | E(DIHE)=7.832 E(IMPR)=8.340 E(VDW )=71.208 E(ELEC)=150.212 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=4.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14339.668 E(kin)=2965.658 temperature=175.441 | | Etotal =-17305.326 grad(E)=20.951 E(BOND)=1347.431 E(ANGL)=895.479 | | E(DIHE)=2876.331 E(IMPR)=209.668 E(VDW )=1258.569 E(ELEC)=-23973.189 | | E(HARM)=0.000 E(CDIH)=18.605 E(NCS )=0.000 E(NOE )=61.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14308.724 E(kin)=2964.949 temperature=175.399 | | Etotal =-17273.673 grad(E)=20.886 E(BOND)=1354.258 E(ANGL)=912.828 | | E(DIHE)=2873.475 E(IMPR)=197.510 E(VDW )=1240.433 E(ELEC)=-23927.043 | | E(HARM)=0.000 E(CDIH)=12.881 E(NCS )=0.000 E(NOE )=61.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.141 E(kin)=17.767 temperature=1.051 | | Etotal =23.583 grad(E)=0.173 E(BOND)=28.362 E(ANGL)=13.919 | | E(DIHE)=4.690 E(IMPR)=6.018 E(VDW )=17.744 E(ELEC)=43.906 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=3.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14217.638 E(kin)=2976.088 temperature=176.058 | | Etotal =-17193.726 grad(E)=21.042 E(BOND)=1363.438 E(ANGL)=917.987 | | E(DIHE)=2868.487 E(IMPR)=205.414 E(VDW )=1222.770 E(ELEC)=-23847.707 | | E(HARM)=0.000 E(CDIH)=13.525 E(NCS )=0.000 E(NOE )=62.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.524 E(kin)=29.476 temperature=1.744 | | Etotal =128.183 grad(E)=0.289 E(BOND)=31.438 E(ANGL)=29.686 | | E(DIHE)=7.733 E(IMPR)=9.057 E(VDW )=63.132 E(ELEC)=139.652 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=4.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00469 -0.01562 0.01415 ang. mom. [amu A/ps] : 49752.02309 4374.39333-193984.50885 kin. ener. [Kcal/mol] : 0.15795 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14719.835 E(kin)=2554.103 temperature=151.094 | | Etotal =-17273.938 grad(E)=21.116 E(BOND)=1336.682 E(ANGL)=926.963 | | E(DIHE)=2876.331 E(IMPR)=220.322 E(VDW )=1258.569 E(ELEC)=-23973.189 | | E(HARM)=0.000 E(CDIH)=18.605 E(NCS )=0.000 E(NOE )=61.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15152.218 E(kin)=2521.567 temperature=149.169 | | Etotal =-17673.785 grad(E)=19.633 E(BOND)=1299.212 E(ANGL)=796.778 | | E(DIHE)=2865.024 E(IMPR)=196.042 E(VDW )=1192.476 E(ELEC)=-24097.442 | | E(HARM)=0.000 E(CDIH)=13.922 E(NCS )=0.000 E(NOE )=60.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14993.647 E(kin)=2586.988 temperature=153.040 | | Etotal =-17580.635 grad(E)=19.888 E(BOND)=1290.491 E(ANGL)=833.201 | | E(DIHE)=2865.453 E(IMPR)=187.216 E(VDW )=1196.785 E(ELEC)=-24029.941 | | E(HARM)=0.000 E(CDIH)=14.110 E(NCS )=0.000 E(NOE )=62.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.398 E(kin)=33.404 temperature=1.976 | | Etotal =110.147 grad(E)=0.327 E(BOND)=23.486 E(ANGL)=31.179 | | E(DIHE)=4.121 E(IMPR)=6.596 E(VDW )=29.526 E(ELEC)=36.438 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=4.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15268.829 E(kin)=2558.857 temperature=151.375 | | Etotal =-17827.686 grad(E)=19.252 E(BOND)=1284.996 E(ANGL)=767.536 | | E(DIHE)=2867.980 E(IMPR)=173.746 E(VDW )=1319.328 E(ELEC)=-24320.805 | | E(HARM)=0.000 E(CDIH)=11.491 E(NCS )=0.000 E(NOE )=68.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15187.568 E(kin)=2550.830 temperature=150.901 | | Etotal =-17738.398 grad(E)=19.486 E(BOND)=1268.823 E(ANGL)=801.569 | | E(DIHE)=2862.931 E(IMPR)=188.640 E(VDW )=1288.017 E(ELEC)=-24220.681 | | E(HARM)=0.000 E(CDIH)=13.671 E(NCS )=0.000 E(NOE )=58.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.828 E(kin)=19.158 temperature=1.133 | | Etotal =47.777 grad(E)=0.195 E(BOND)=18.980 E(ANGL)=17.247 | | E(DIHE)=3.818 E(IMPR)=7.347 E(VDW )=40.520 E(ELEC)=70.441 | | E(HARM)=0.000 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=3.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15090.607 E(kin)=2568.909 temperature=151.970 | | Etotal =-17659.516 grad(E)=19.687 E(BOND)=1279.657 E(ANGL)=817.385 | | E(DIHE)=2864.192 E(IMPR)=187.928 E(VDW )=1242.401 E(ELEC)=-24125.311 | | E(HARM)=0.000 E(CDIH)=13.891 E(NCS )=0.000 E(NOE )=60.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.142 E(kin)=32.685 temperature=1.934 | | Etotal =115.887 grad(E)=0.336 E(BOND)=23.944 E(ANGL)=29.748 | | E(DIHE)=4.168 E(IMPR)=7.018 E(VDW )=57.772 E(ELEC)=110.635 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=4.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15298.458 E(kin)=2557.925 temperature=151.320 | | Etotal =-17856.382 grad(E)=19.201 E(BOND)=1246.534 E(ANGL)=765.791 | | E(DIHE)=2870.629 E(IMPR)=188.255 E(VDW )=1319.135 E(ELEC)=-24322.319 | | E(HARM)=0.000 E(CDIH)=13.917 E(NCS )=0.000 E(NOE )=61.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15291.075 E(kin)=2539.043 temperature=150.203 | | Etotal =-17830.117 grad(E)=19.303 E(BOND)=1257.568 E(ANGL)=787.889 | | E(DIHE)=2866.918 E(IMPR)=185.914 E(VDW )=1324.911 E(ELEC)=-24327.611 | | E(HARM)=0.000 E(CDIH)=12.536 E(NCS )=0.000 E(NOE )=61.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.408 E(kin)=15.915 temperature=0.942 | | Etotal =16.279 grad(E)=0.123 E(BOND)=13.531 E(ANGL)=12.048 | | E(DIHE)=3.177 E(IMPR)=6.592 E(VDW )=11.354 E(ELEC)=6.489 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=5.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15157.430 E(kin)=2558.954 temperature=151.381 | | Etotal =-17716.383 grad(E)=19.559 E(BOND)=1272.294 E(ANGL)=807.553 | | E(DIHE)=2865.101 E(IMPR)=187.257 E(VDW )=1269.905 E(ELEC)=-24192.744 | | E(HARM)=0.000 E(CDIH)=13.439 E(NCS )=0.000 E(NOE )=60.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.603 E(kin)=31.541 temperature=1.866 | | Etotal =124.536 grad(E)=0.336 E(BOND)=23.487 E(ANGL)=28.839 | | E(DIHE)=4.074 E(IMPR)=6.944 E(VDW )=61.489 E(ELEC)=131.410 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=4.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15333.189 E(kin)=2521.549 temperature=149.168 | | Etotal =-17854.738 grad(E)=19.335 E(BOND)=1266.826 E(ANGL)=784.123 | | E(DIHE)=2873.946 E(IMPR)=198.330 E(VDW )=1317.130 E(ELEC)=-24366.718 | | E(HARM)=0.000 E(CDIH)=10.683 E(NCS )=0.000 E(NOE )=60.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15307.107 E(kin)=2539.247 temperature=150.215 | | Etotal =-17846.354 grad(E)=19.277 E(BOND)=1255.223 E(ANGL)=788.892 | | E(DIHE)=2872.221 E(IMPR)=182.906 E(VDW )=1294.347 E(ELEC)=-24313.304 | | E(HARM)=0.000 E(CDIH)=12.234 E(NCS )=0.000 E(NOE )=61.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.814 E(kin)=22.795 temperature=1.349 | | Etotal =31.559 grad(E)=0.129 E(BOND)=22.966 E(ANGL)=12.577 | | E(DIHE)=4.204 E(IMPR)=6.205 E(VDW )=16.503 E(ELEC)=26.894 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=5.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15194.849 E(kin)=2554.027 temperature=151.090 | | Etotal =-17748.876 grad(E)=19.489 E(BOND)=1268.026 E(ANGL)=802.888 | | E(DIHE)=2866.881 E(IMPR)=186.169 E(VDW )=1276.015 E(ELEC)=-24222.884 | | E(HARM)=0.000 E(CDIH)=13.138 E(NCS )=0.000 E(NOE )=60.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.004 E(kin)=30.804 temperature=1.822 | | Etotal =122.671 grad(E)=0.322 E(BOND)=24.500 E(ANGL)=26.993 | | E(DIHE)=5.135 E(IMPR)=7.024 E(VDW )=54.916 E(ELEC)=125.927 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=4.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : -0.00418 0.00335 -0.02598 ang. mom. [amu A/ps] :-108752.75731 -25886.56035-129928.80597 kin. ener. [Kcal/mol] : 0.23843 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15674.630 E(kin)=2145.109 temperature=126.899 | | Etotal =-17819.739 grad(E)=19.530 E(BOND)=1266.826 E(ANGL)=813.308 | | E(DIHE)=2873.946 E(IMPR)=204.143 E(VDW )=1317.130 E(ELEC)=-24366.718 | | E(HARM)=0.000 E(CDIH)=10.683 E(NCS )=0.000 E(NOE )=60.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16156.450 E(kin)=2146.933 temperature=127.007 | | Etotal =-18303.383 grad(E)=17.615 E(BOND)=1178.618 E(ANGL)=694.318 | | E(DIHE)=2864.060 E(IMPR)=159.639 E(VDW )=1328.574 E(ELEC)=-24608.074 | | E(HARM)=0.000 E(CDIH)=16.653 E(NCS )=0.000 E(NOE )=62.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15990.876 E(kin)=2171.115 temperature=128.438 | | Etotal =-18161.992 grad(E)=18.268 E(BOND)=1181.878 E(ANGL)=728.120 | | E(DIHE)=2870.970 E(IMPR)=172.551 E(VDW )=1273.742 E(ELEC)=-24465.716 | | E(HARM)=0.000 E(CDIH)=12.867 E(NCS )=0.000 E(NOE )=63.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.924 E(kin)=37.243 temperature=2.203 | | Etotal =118.562 grad(E)=0.355 E(BOND)=26.265 E(ANGL)=26.695 | | E(DIHE)=3.471 E(IMPR)=9.169 E(VDW )=18.998 E(ELEC)=66.206 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=4.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16245.190 E(kin)=2114.447 temperature=125.085 | | Etotal =-18359.638 grad(E)=17.641 E(BOND)=1183.974 E(ANGL)=692.706 | | E(DIHE)=2849.400 E(IMPR)=161.293 E(VDW )=1426.854 E(ELEC)=-24748.638 | | E(HARM)=0.000 E(CDIH)=15.554 E(NCS )=0.000 E(NOE )=59.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16204.160 E(kin)=2123.174 temperature=125.602 | | Etotal =-18327.334 grad(E)=17.843 E(BOND)=1171.716 E(ANGL)=702.841 | | E(DIHE)=2858.637 E(IMPR)=164.393 E(VDW )=1429.334 E(ELEC)=-24726.493 | | E(HARM)=0.000 E(CDIH)=13.369 E(NCS )=0.000 E(NOE )=58.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.184 E(kin)=15.057 temperature=0.891 | | Etotal =31.430 grad(E)=0.195 E(BOND)=15.927 E(ANGL)=14.851 | | E(DIHE)=5.405 E(IMPR)=6.115 E(VDW )=34.585 E(ELEC)=47.461 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=5.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16097.518 E(kin)=2147.145 temperature=127.020 | | Etotal =-18244.663 grad(E)=18.055 E(BOND)=1176.797 E(ANGL)=715.480 | | E(DIHE)=2864.803 E(IMPR)=168.472 E(VDW )=1351.538 E(ELEC)=-24596.104 | | E(HARM)=0.000 E(CDIH)=13.118 E(NCS )=0.000 E(NOE )=61.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.795 E(kin)=37.168 temperature=2.199 | | Etotal =119.820 grad(E)=0.357 E(BOND)=22.306 E(ANGL)=25.027 | | E(DIHE)=7.659 E(IMPR)=8.796 E(VDW )=82.648 E(ELEC)=142.545 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=5.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16228.849 E(kin)=2112.430 temperature=124.966 | | Etotal =-18341.279 grad(E)=17.725 E(BOND)=1181.156 E(ANGL)=700.286 | | E(DIHE)=2850.309 E(IMPR)=162.966 E(VDW )=1397.048 E(ELEC)=-24709.628 | | E(HARM)=0.000 E(CDIH)=13.700 E(NCS )=0.000 E(NOE )=62.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16239.186 E(kin)=2111.137 temperature=124.889 | | Etotal =-18350.322 grad(E)=17.771 E(BOND)=1167.708 E(ANGL)=699.377 | | E(DIHE)=2851.085 E(IMPR)=165.711 E(VDW )=1445.074 E(ELEC)=-24754.833 | | E(HARM)=0.000 E(CDIH)=14.767 E(NCS )=0.000 E(NOE )=60.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.307 E(kin)=14.092 temperature=0.834 | | Etotal =15.470 grad(E)=0.206 E(BOND)=16.051 E(ANGL)=11.445 | | E(DIHE)=3.262 E(IMPR)=7.513 E(VDW )=21.929 E(ELEC)=27.917 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=4.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16144.741 E(kin)=2135.142 temperature=126.310 | | Etotal =-18279.883 grad(E)=17.961 E(BOND)=1173.767 E(ANGL)=710.112 | | E(DIHE)=2860.230 E(IMPR)=167.551 E(VDW )=1382.717 E(ELEC)=-24649.014 | | E(HARM)=0.000 E(CDIH)=13.668 E(NCS )=0.000 E(NOE )=61.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.091 E(kin)=35.712 temperature=2.113 | | Etotal =110.145 grad(E)=0.342 E(BOND)=20.879 E(ANGL)=22.778 | | E(DIHE)=9.191 E(IMPR)=8.490 E(VDW )=81.599 E(ELEC)=139.300 | | E(HARM)=0.000 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=5.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16219.987 E(kin)=2123.289 temperature=125.608 | | Etotal =-18343.276 grad(E)=18.083 E(BOND)=1184.475 E(ANGL)=719.878 | | E(DIHE)=2862.952 E(IMPR)=169.264 E(VDW )=1368.526 E(ELEC)=-24723.046 | | E(HARM)=0.000 E(CDIH)=16.595 E(NCS )=0.000 E(NOE )=58.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16226.859 E(kin)=2112.871 temperature=124.992 | | Etotal =-18339.729 grad(E)=17.804 E(BOND)=1168.369 E(ANGL)=702.226 | | E(DIHE)=2857.320 E(IMPR)=162.408 E(VDW )=1363.531 E(ELEC)=-24667.676 | | E(HARM)=0.000 E(CDIH)=13.589 E(NCS )=0.000 E(NOE )=60.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.660 E(kin)=13.164 temperature=0.779 | | Etotal =14.281 grad(E)=0.158 E(BOND)=19.253 E(ANGL)=14.175 | | E(DIHE)=4.711 E(IMPR)=5.946 E(VDW )=15.725 E(ELEC)=26.792 | | E(HARM)=0.000 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=5.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16165.270 E(kin)=2129.574 temperature=125.980 | | Etotal =-18294.844 grad(E)=17.922 E(BOND)=1172.418 E(ANGL)=708.141 | | E(DIHE)=2859.503 E(IMPR)=166.266 E(VDW )=1377.920 E(ELEC)=-24653.679 | | E(HARM)=0.000 E(CDIH)=13.648 E(NCS )=0.000 E(NOE )=60.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.470 E(kin)=33.058 temperature=1.956 | | Etotal =99.103 grad(E)=0.314 E(BOND)=20.618 E(ANGL)=21.237 | | E(DIHE)=8.396 E(IMPR)=8.238 E(VDW )=71.586 E(ELEC)=121.648 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=5.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : -0.00182 -0.00333 -0.01789 ang. mom. [amu A/ps] : -14195.33917 51306.11911 -4552.24756 kin. ener. [Kcal/mol] : 0.11335 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16636.531 E(kin)=1682.235 temperature=99.517 | | Etotal =-18318.765 grad(E)=18.218 E(BOND)=1184.475 E(ANGL)=744.389 | | E(DIHE)=2862.952 E(IMPR)=169.264 E(VDW )=1368.526 E(ELEC)=-24723.046 | | E(HARM)=0.000 E(CDIH)=16.595 E(NCS )=0.000 E(NOE )=58.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17103.920 E(kin)=1716.043 temperature=101.517 | | Etotal =-18819.962 grad(E)=16.080 E(BOND)=1053.373 E(ANGL)=621.819 | | E(DIHE)=2850.063 E(IMPR)=143.424 E(VDW )=1441.995 E(ELEC)=-25009.405 | | E(HARM)=0.000 E(CDIH)=13.487 E(NCS )=0.000 E(NOE )=65.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16919.382 E(kin)=1747.398 temperature=103.372 | | Etotal =-18666.781 grad(E)=16.584 E(BOND)=1084.205 E(ANGL)=645.807 | | E(DIHE)=2852.346 E(IMPR)=146.759 E(VDW )=1372.864 E(ELEC)=-24845.046 | | E(HARM)=0.000 E(CDIH)=14.192 E(NCS )=0.000 E(NOE )=62.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.592 E(kin)=31.025 temperature=1.835 | | Etotal =123.767 grad(E)=0.422 E(BOND)=33.788 E(ANGL)=30.394 | | E(DIHE)=4.644 E(IMPR)=7.191 E(VDW )=28.825 E(ELEC)=100.932 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=2.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17196.765 E(kin)=1685.472 temperature=99.708 | | Etotal =-18882.237 grad(E)=15.878 E(BOND)=1058.002 E(ANGL)=604.296 | | E(DIHE)=2849.639 E(IMPR)=140.402 E(VDW )=1573.545 E(ELEC)=-25181.194 | | E(HARM)=0.000 E(CDIH)=14.369 E(NCS )=0.000 E(NOE )=58.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17156.335 E(kin)=1700.762 temperature=100.613 | | Etotal =-18857.097 grad(E)=16.045 E(BOND)=1058.470 E(ANGL)=614.352 | | E(DIHE)=2853.685 E(IMPR)=141.652 E(VDW )=1533.925 E(ELEC)=-25135.041 | | E(HARM)=0.000 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=61.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.428 E(kin)=16.421 temperature=0.971 | | Etotal =26.476 grad(E)=0.173 E(BOND)=29.174 E(ANGL)=10.993 | | E(DIHE)=3.968 E(IMPR)=3.579 E(VDW )=46.892 E(ELEC)=69.431 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=2.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17037.859 E(kin)=1724.080 temperature=101.992 | | Etotal =-18761.939 grad(E)=16.315 E(BOND)=1071.337 E(ANGL)=630.080 | | E(DIHE)=2853.015 E(IMPR)=144.206 E(VDW )=1453.394 E(ELEC)=-24990.043 | | E(HARM)=0.000 E(CDIH)=14.152 E(NCS )=0.000 E(NOE )=61.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.529 E(kin)=34.056 temperature=2.015 | | Etotal =130.632 grad(E)=0.420 E(BOND)=34.087 E(ANGL)=27.743 | | E(DIHE)=4.371 E(IMPR)=6.227 E(VDW )=89.443 E(ELEC)=168.903 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=2.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17158.582 E(kin)=1697.872 temperature=100.442 | | Etotal =-18856.454 grad(E)=15.970 E(BOND)=1043.199 E(ANGL)=617.770 | | E(DIHE)=2861.458 E(IMPR)=137.599 E(VDW )=1463.283 E(ELEC)=-25057.609 | | E(HARM)=0.000 E(CDIH)=13.788 E(NCS )=0.000 E(NOE )=64.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17178.624 E(kin)=1686.140 temperature=99.748 | | Etotal =-18864.764 grad(E)=15.997 E(BOND)=1059.625 E(ANGL)=610.207 | | E(DIHE)=2858.905 E(IMPR)=140.940 E(VDW )=1537.693 E(ELEC)=-25147.091 | | E(HARM)=0.000 E(CDIH)=13.177 E(NCS )=0.000 E(NOE )=61.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.407 E(kin)=10.751 temperature=0.636 | | Etotal =18.042 grad(E)=0.122 E(BOND)=31.923 E(ANGL)=10.717 | | E(DIHE)=4.818 E(IMPR)=6.300 E(VDW )=33.023 E(ELEC)=40.974 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=3.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17084.780 E(kin)=1711.433 temperature=101.244 | | Etotal =-18796.214 grad(E)=16.209 E(BOND)=1067.433 E(ANGL)=623.455 | | E(DIHE)=2854.979 E(IMPR)=143.117 E(VDW )=1481.494 E(ELEC)=-25042.392 | | E(HARM)=0.000 E(CDIH)=13.827 E(NCS )=0.000 E(NOE )=61.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.245 E(kin)=33.640 temperature=1.990 | | Etotal =117.620 grad(E)=0.381 E(BOND)=33.835 E(ANGL)=25.282 | | E(DIHE)=5.309 E(IMPR)=6.438 E(VDW )=85.300 E(ELEC)=158.301 | | E(HARM)=0.000 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=2.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17165.156 E(kin)=1689.080 temperature=99.922 | | Etotal =-18854.236 grad(E)=16.156 E(BOND)=1020.546 E(ANGL)=623.820 | | E(DIHE)=2874.457 E(IMPR)=147.278 E(VDW )=1428.859 E(ELEC)=-25021.289 | | E(HARM)=0.000 E(CDIH)=12.927 E(NCS )=0.000 E(NOE )=59.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17162.950 E(kin)=1691.378 temperature=100.058 | | Etotal =-18854.328 grad(E)=16.045 E(BOND)=1052.410 E(ANGL)=614.656 | | E(DIHE)=2867.593 E(IMPR)=143.047 E(VDW )=1417.553 E(ELEC)=-25021.381 | | E(HARM)=0.000 E(CDIH)=11.328 E(NCS )=0.000 E(NOE )=60.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.133 E(kin)=13.763 temperature=0.814 | | Etotal =15.233 grad(E)=0.158 E(BOND)=32.811 E(ANGL)=9.601 | | E(DIHE)=4.325 E(IMPR)=5.475 E(VDW )=19.817 E(ELEC)=32.914 | | E(HARM)=0.000 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=1.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17104.323 E(kin)=1706.420 temperature=100.947 | | Etotal =-18810.742 grad(E)=16.168 E(BOND)=1063.678 E(ANGL)=621.255 | | E(DIHE)=2858.132 E(IMPR)=143.100 E(VDW )=1465.509 E(ELEC)=-25037.140 | | E(HARM)=0.000 E(CDIH)=13.202 E(NCS )=0.000 E(NOE )=61.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.488 E(kin)=31.169 temperature=1.844 | | Etotal =105.200 grad(E)=0.346 E(BOND)=34.206 E(ANGL)=22.736 | | E(DIHE)=7.460 E(IMPR)=6.211 E(VDW )=79.510 E(ELEC)=138.377 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=2.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00390 0.01399 -0.00166 ang. mom. [amu A/ps] : 14034.53520 -35134.37093 -3169.78775 kin. ener. [Kcal/mol] : 0.07236 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17580.821 E(kin)=1273.415 temperature=75.332 | | Etotal =-18854.236 grad(E)=16.156 E(BOND)=1020.546 E(ANGL)=623.820 | | E(DIHE)=2874.457 E(IMPR)=147.278 E(VDW )=1428.859 E(ELEC)=-25021.289 | | E(HARM)=0.000 E(CDIH)=12.927 E(NCS )=0.000 E(NOE )=59.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18025.484 E(kin)=1293.546 temperature=76.523 | | Etotal =-19319.030 grad(E)=13.870 E(BOND)=945.082 E(ANGL)=513.418 | | E(DIHE)=2867.044 E(IMPR)=109.363 E(VDW )=1540.082 E(ELEC)=-25367.532 | | E(HARM)=0.000 E(CDIH)=11.128 E(NCS )=0.000 E(NOE )=62.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17863.239 E(kin)=1321.924 temperature=78.202 | | Etotal =-19185.163 grad(E)=14.421 E(BOND)=976.108 E(ANGL)=542.788 | | E(DIHE)=2867.539 E(IMPR)=122.110 E(VDW )=1451.878 E(ELEC)=-25215.659 | | E(HARM)=0.000 E(CDIH)=10.492 E(NCS )=0.000 E(NOE )=59.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.241 E(kin)=32.140 temperature=1.901 | | Etotal =113.310 grad(E)=0.485 E(BOND)=19.282 E(ANGL)=25.208 | | E(DIHE)=2.016 E(IMPR)=6.483 E(VDW )=39.578 E(ELEC)=107.274 | | E(HARM)=0.000 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=1.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18098.171 E(kin)=1269.904 temperature=75.124 | | Etotal =-19368.075 grad(E)=13.678 E(BOND)=968.455 E(ANGL)=515.757 | | E(DIHE)=2851.589 E(IMPR)=111.170 E(VDW )=1645.101 E(ELEC)=-25532.369 | | E(HARM)=0.000 E(CDIH)=13.133 E(NCS )=0.000 E(NOE )=59.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18070.147 E(kin)=1275.904 temperature=75.479 | | Etotal =-19346.052 grad(E)=13.903 E(BOND)=959.220 E(ANGL)=512.511 | | E(DIHE)=2857.427 E(IMPR)=120.107 E(VDW )=1603.544 E(ELEC)=-25470.766 | | E(HARM)=0.000 E(CDIH)=12.057 E(NCS )=0.000 E(NOE )=59.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.490 E(kin)=14.241 temperature=0.842 | | Etotal =21.492 grad(E)=0.233 E(BOND)=15.790 E(ANGL)=9.556 | | E(DIHE)=3.605 E(IMPR)=5.312 E(VDW )=30.767 E(ELEC)=42.637 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=2.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17966.693 E(kin)=1298.914 temperature=76.840 | | Etotal =-19265.607 grad(E)=14.162 E(BOND)=967.664 E(ANGL)=527.650 | | E(DIHE)=2862.483 E(IMPR)=121.109 E(VDW )=1527.711 E(ELEC)=-25343.213 | | E(HARM)=0.000 E(CDIH)=11.275 E(NCS )=0.000 E(NOE )=59.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.033 E(kin)=33.873 temperature=2.004 | | Etotal =114.550 grad(E)=0.460 E(BOND)=19.541 E(ANGL)=24.342 | | E(DIHE)=5.839 E(IMPR)=6.010 E(VDW )=83.709 E(ELEC)=151.435 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=2.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18091.241 E(kin)=1272.982 temperature=75.306 | | Etotal =-19364.224 grad(E)=13.710 E(BOND)=949.586 E(ANGL)=506.374 | | E(DIHE)=2848.956 E(IMPR)=118.791 E(VDW )=1551.691 E(ELEC)=-25414.916 | | E(HARM)=0.000 E(CDIH)=10.956 E(NCS )=0.000 E(NOE )=64.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18099.457 E(kin)=1267.159 temperature=74.962 | | Etotal =-19366.616 grad(E)=13.812 E(BOND)=959.332 E(ANGL)=517.049 | | E(DIHE)=2852.745 E(IMPR)=113.822 E(VDW )=1623.252 E(ELEC)=-25503.844 | | E(HARM)=0.000 E(CDIH)=13.007 E(NCS )=0.000 E(NOE )=58.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.776 E(kin)=11.220 temperature=0.664 | | Etotal =12.821 grad(E)=0.180 E(BOND)=14.874 E(ANGL)=6.256 | | E(DIHE)=2.063 E(IMPR)=4.393 E(VDW )=29.932 E(ELEC)=41.470 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=2.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18010.948 E(kin)=1288.329 temperature=76.214 | | Etotal =-19299.277 grad(E)=14.045 E(BOND)=964.887 E(ANGL)=524.116 | | E(DIHE)=2859.237 E(IMPR)=118.680 E(VDW )=1559.558 E(ELEC)=-25396.757 | | E(HARM)=0.000 E(CDIH)=11.852 E(NCS )=0.000 E(NOE )=59.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.822 E(kin)=32.109 temperature=1.899 | | Etotal =105.214 grad(E)=0.423 E(BOND)=18.541 E(ANGL)=20.810 | | E(DIHE)=6.725 E(IMPR)=6.505 E(VDW )=83.657 E(ELEC)=146.954 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=2.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18064.625 E(kin)=1256.928 temperature=74.357 | | Etotal =-19321.553 grad(E)=14.018 E(BOND)=970.831 E(ANGL)=540.076 | | E(DIHE)=2857.045 E(IMPR)=119.221 E(VDW )=1500.768 E(ELEC)=-25377.471 | | E(HARM)=0.000 E(CDIH)=11.389 E(NCS )=0.000 E(NOE )=56.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18080.255 E(kin)=1264.421 temperature=74.800 | | Etotal =-19344.676 grad(E)=13.874 E(BOND)=955.700 E(ANGL)=525.363 | | E(DIHE)=2852.985 E(IMPR)=118.633 E(VDW )=1515.634 E(ELEC)=-25383.890 | | E(HARM)=0.000 E(CDIH)=10.118 E(NCS )=0.000 E(NOE )=60.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.046 E(kin)=8.664 temperature=0.513 | | Etotal =14.446 grad(E)=0.131 E(BOND)=14.967 E(ANGL)=12.176 | | E(DIHE)=2.343 E(IMPR)=4.132 E(VDW )=15.144 E(ELEC)=19.970 | | E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=2.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18028.275 E(kin)=1282.352 temperature=75.861 | | Etotal =-19310.627 grad(E)=14.002 E(BOND)=962.590 E(ANGL)=524.428 | | E(DIHE)=2857.674 E(IMPR)=118.668 E(VDW )=1548.577 E(ELEC)=-25393.540 | | E(HARM)=0.000 E(CDIH)=11.419 E(NCS )=0.000 E(NOE )=59.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.169 E(kin)=29.986 temperature=1.774 | | Etotal =93.494 grad(E)=0.380 E(BOND)=18.156 E(ANGL)=19.030 | | E(DIHE)=6.528 E(IMPR)=6.001 E(VDW )=75.286 E(ELEC)=127.779 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=2.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : -0.00364 -0.00148 -0.00097 ang. mom. [amu A/ps] : 69592.52897 -37828.96098 13757.61049 kin. ener. [Kcal/mol] : 0.00557 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18481.801 E(kin)=839.752 temperature=49.678 | | Etotal =-19321.553 grad(E)=14.018 E(BOND)=970.831 E(ANGL)=540.076 | | E(DIHE)=2857.045 E(IMPR)=119.221 E(VDW )=1500.768 E(ELEC)=-25377.471 | | E(HARM)=0.000 E(CDIH)=11.389 E(NCS )=0.000 E(NOE )=56.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18936.130 E(kin)=857.118 temperature=50.705 | | Etotal =-19793.248 grad(E)=11.365 E(BOND)=857.615 E(ANGL)=429.549 | | E(DIHE)=2840.039 E(IMPR)=98.449 E(VDW )=1583.624 E(ELEC)=-25669.537 | | E(HARM)=0.000 E(CDIH)=8.981 E(NCS )=0.000 E(NOE )=58.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18773.701 E(kin)=900.396 temperature=53.265 | | Etotal =-19674.096 grad(E)=11.891 E(BOND)=876.586 E(ANGL)=448.145 | | E(DIHE)=2847.778 E(IMPR)=102.238 E(VDW )=1520.790 E(ELEC)=-25537.730 | | E(HARM)=0.000 E(CDIH)=9.359 E(NCS )=0.000 E(NOE )=58.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.867 E(kin)=33.683 temperature=1.993 | | Etotal =115.259 grad(E)=0.551 E(BOND)=18.711 E(ANGL)=25.838 | | E(DIHE)=4.463 E(IMPR)=4.700 E(VDW )=31.118 E(ELEC)=97.343 | | E(HARM)=0.000 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=2.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19003.945 E(kin)=852.340 temperature=50.422 | | Etotal =-19856.284 grad(E)=11.206 E(BOND)=870.161 E(ANGL)=415.474 | | E(DIHE)=2839.819 E(IMPR)=94.195 E(VDW )=1654.664 E(ELEC)=-25805.003 | | E(HARM)=0.000 E(CDIH)=13.797 E(NCS )=0.000 E(NOE )=60.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18973.617 E(kin)=853.346 temperature=50.482 | | Etotal =-19826.963 grad(E)=11.274 E(BOND)=862.539 E(ANGL)=422.384 | | E(DIHE)=2841.723 E(IMPR)=95.288 E(VDW )=1630.798 E(ELEC)=-25748.142 | | E(HARM)=0.000 E(CDIH)=12.267 E(NCS )=0.000 E(NOE )=56.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.165 E(kin)=8.384 temperature=0.496 | | Etotal =19.852 grad(E)=0.166 E(BOND)=13.655 E(ANGL)=6.284 | | E(DIHE)=2.387 E(IMPR)=3.048 E(VDW )=19.247 E(ELEC)=39.339 | | E(HARM)=0.000 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=2.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18873.659 E(kin)=876.871 temperature=51.873 | | Etotal =-19750.530 grad(E)=11.582 E(BOND)=869.563 E(ANGL)=435.264 | | E(DIHE)=2844.750 E(IMPR)=98.763 E(VDW )=1575.794 E(ELEC)=-25642.936 | | E(HARM)=0.000 E(CDIH)=10.813 E(NCS )=0.000 E(NOE )=57.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.764 E(kin)=33.998 temperature=2.011 | | Etotal =112.612 grad(E)=0.510 E(BOND)=17.822 E(ANGL)=22.791 | | E(DIHE)=4.688 E(IMPR)=5.269 E(VDW )=60.785 E(ELEC)=128.763 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=2.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18996.953 E(kin)=852.999 temperature=50.461 | | Etotal =-19849.952 grad(E)=11.124 E(BOND)=850.702 E(ANGL)=416.361 | | E(DIHE)=2855.190 E(IMPR)=96.069 E(VDW )=1646.677 E(ELEC)=-25789.077 | | E(HARM)=0.000 E(CDIH)=11.850 E(NCS )=0.000 E(NOE )=62.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19004.552 E(kin)=844.296 temperature=49.946 | | Etotal =-19848.848 grad(E)=11.177 E(BOND)=850.420 E(ANGL)=417.185 | | E(DIHE)=2845.969 E(IMPR)=95.892 E(VDW )=1661.831 E(ELEC)=-25791.527 | | E(HARM)=0.000 E(CDIH)=12.690 E(NCS )=0.000 E(NOE )=58.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.902 E(kin)=7.487 temperature=0.443 | | Etotal =8.649 grad(E)=0.076 E(BOND)=14.443 E(ANGL)=7.138 | | E(DIHE)=4.262 E(IMPR)=2.117 E(VDW )=7.650 E(ELEC)=16.912 | | E(HARM)=0.000 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=3.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18917.290 E(kin)=866.013 temperature=51.231 | | Etotal =-19783.302 grad(E)=11.447 E(BOND)=863.182 E(ANGL)=429.238 | | E(DIHE)=2845.157 E(IMPR)=97.806 E(VDW )=1604.473 E(ELEC)=-25692.466 | | E(HARM)=0.000 E(CDIH)=11.439 E(NCS )=0.000 E(NOE )=57.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.200 E(kin)=32.016 temperature=1.894 | | Etotal =103.089 grad(E)=0.461 E(BOND)=19.045 E(ANGL)=20.879 | | E(DIHE)=4.586 E(IMPR)=4.673 E(VDW )=64.247 E(ELEC)=126.709 | | E(HARM)=0.000 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=2.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18984.150 E(kin)=835.988 temperature=49.455 | | Etotal =-19820.139 grad(E)=11.355 E(BOND)=851.270 E(ANGL)=427.885 | | E(DIHE)=2862.481 E(IMPR)=102.517 E(VDW )=1579.048 E(ELEC)=-25708.574 | | E(HARM)=0.000 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=55.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18991.714 E(kin)=843.366 temperature=49.891 | | Etotal =-19835.081 grad(E)=11.224 E(BOND)=854.406 E(ANGL)=420.308 | | E(DIHE)=2858.394 E(IMPR)=95.101 E(VDW )=1604.829 E(ELEC)=-25736.166 | | E(HARM)=0.000 E(CDIH)=10.453 E(NCS )=0.000 E(NOE )=57.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.555 E(kin)=5.692 temperature=0.337 | | Etotal =6.585 grad(E)=0.072 E(BOND)=15.167 E(ANGL)=6.302 | | E(DIHE)=2.057 E(IMPR)=2.859 E(VDW )=26.887 E(ELEC)=33.250 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=2.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18935.896 E(kin)=860.351 temperature=50.896 | | Etotal =-19796.247 grad(E)=11.391 E(BOND)=860.988 E(ANGL)=427.005 | | E(DIHE)=2848.466 E(IMPR)=97.130 E(VDW )=1604.562 E(ELEC)=-25703.391 | | E(HARM)=0.000 E(CDIH)=11.192 E(NCS )=0.000 E(NOE )=57.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.118 E(kin)=29.547 temperature=1.748 | | Etotal =92.109 grad(E)=0.412 E(BOND)=18.547 E(ANGL)=18.757 | | E(DIHE)=7.049 E(IMPR)=4.449 E(VDW )=57.241 E(ELEC)=112.587 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=2.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00591 -0.00335 -0.00735 ang. mom. [amu A/ps] : -11938.95662 -23663.96101 31172.75617 kin. ener. [Kcal/mol] : 0.03394 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19400.143 E(kin)=419.995 temperature=24.846 | | Etotal =-19820.139 grad(E)=11.355 E(BOND)=851.270 E(ANGL)=427.885 | | E(DIHE)=2862.481 E(IMPR)=102.517 E(VDW )=1579.048 E(ELEC)=-25708.574 | | E(HARM)=0.000 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=55.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19845.052 E(kin)=440.784 temperature=26.076 | | Etotal =-20285.836 grad(E)=7.909 E(BOND)=756.076 E(ANGL)=337.520 | | E(DIHE)=2848.027 E(IMPR)=74.207 E(VDW )=1627.400 E(ELEC)=-25996.801 | | E(HARM)=0.000 E(CDIH)=10.421 E(NCS )=0.000 E(NOE )=57.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19687.534 E(kin)=476.892 temperature=28.212 | | Etotal =-20164.427 grad(E)=8.583 E(BOND)=770.737 E(ANGL)=349.903 | | E(DIHE)=2854.463 E(IMPR)=80.394 E(VDW )=1570.374 E(ELEC)=-25856.258 | | E(HARM)=0.000 E(CDIH)=10.177 E(NCS )=0.000 E(NOE )=55.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.533 E(kin)=32.037 temperature=1.895 | | Etotal =109.472 grad(E)=0.691 E(BOND)=17.224 E(ANGL)=18.298 | | E(DIHE)=3.792 E(IMPR)=5.778 E(VDW )=25.699 E(ELEC)=89.465 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=1.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19912.260 E(kin)=427.976 temperature=25.318 | | Etotal =-20340.236 grad(E)=7.499 E(BOND)=759.732 E(ANGL)=320.048 | | E(DIHE)=2836.100 E(IMPR)=71.678 E(VDW )=1722.526 E(ELEC)=-26117.554 | | E(HARM)=0.000 E(CDIH)=11.538 E(NCS )=0.000 E(NOE )=55.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19882.948 E(kin)=430.381 temperature=25.460 | | Etotal =-20313.328 grad(E)=7.750 E(BOND)=752.707 E(ANGL)=327.610 | | E(DIHE)=2839.871 E(IMPR)=76.542 E(VDW )=1685.726 E(ELEC)=-26063.320 | | E(HARM)=0.000 E(CDIH)=11.621 E(NCS )=0.000 E(NOE )=55.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.892 E(kin)=8.479 temperature=0.502 | | Etotal =20.511 grad(E)=0.263 E(BOND)=9.000 E(ANGL)=6.371 | | E(DIHE)=3.516 E(IMPR)=1.957 E(VDW )=24.555 E(ELEC)=36.034 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=1.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19785.241 E(kin)=453.636 temperature=26.836 | | Etotal =-20238.877 grad(E)=8.166 E(BOND)=761.722 E(ANGL)=338.756 | | E(DIHE)=2847.167 E(IMPR)=78.468 E(VDW )=1628.050 E(ELEC)=-25959.789 | | E(HARM)=0.000 E(CDIH)=10.899 E(NCS )=0.000 E(NOE )=55.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.583 E(kin)=33.015 temperature=1.953 | | Etotal =108.376 grad(E)=0.669 E(BOND)=16.435 E(ANGL)=17.662 | | E(DIHE)=8.161 E(IMPR)=4.724 E(VDW )=62.915 E(ELEC)=123.976 | | E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=1.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19908.126 E(kin)=430.869 temperature=25.489 | | Etotal =-20338.995 grad(E)=7.460 E(BOND)=747.318 E(ANGL)=325.183 | | E(DIHE)=2833.609 E(IMPR)=71.197 E(VDW )=1685.239 E(ELEC)=-26071.484 | | E(HARM)=0.000 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=60.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19913.519 E(kin)=422.188 temperature=24.976 | | Etotal =-20335.707 grad(E)=7.615 E(BOND)=754.787 E(ANGL)=328.133 | | E(DIHE)=2834.623 E(IMPR)=72.109 E(VDW )=1707.491 E(ELEC)=-26100.642 | | E(HARM)=0.000 E(CDIH)=11.386 E(NCS )=0.000 E(NOE )=56.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.441 E(kin)=6.686 temperature=0.396 | | Etotal =7.474 grad(E)=0.163 E(BOND)=5.908 E(ANGL)=3.824 | | E(DIHE)=1.464 E(IMPR)=1.040 E(VDW )=11.374 E(ELEC)=16.244 | | E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=1.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19828.000 E(kin)=443.154 temperature=26.216 | | Etotal =-20271.154 grad(E)=7.983 E(BOND)=759.410 E(ANGL)=335.215 | | E(DIHE)=2842.986 E(IMPR)=76.348 E(VDW )=1654.530 E(ELEC)=-26006.740 | | E(HARM)=0.000 E(CDIH)=11.061 E(NCS )=0.000 E(NOE )=56.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.593 E(kin)=31.005 temperature=1.834 | | Etotal =99.661 grad(E)=0.612 E(BOND)=14.227 E(ANGL)=15.425 | | E(DIHE)=8.949 E(IMPR)=4.922 E(VDW )=63.909 E(ELEC)=121.422 | | E(HARM)=0.000 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=1.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19874.317 E(kin)=406.646 temperature=24.056 | | Etotal =-20280.963 grad(E)=8.063 E(BOND)=759.697 E(ANGL)=346.261 | | E(DIHE)=2837.033 E(IMPR)=75.530 E(VDW )=1632.493 E(ELEC)=-25999.509 | | E(HARM)=0.000 E(CDIH)=9.866 E(NCS )=0.000 E(NOE )=57.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19898.468 E(kin)=418.130 temperature=24.736 | | Etotal =-20316.599 grad(E)=7.684 E(BOND)=751.012 E(ANGL)=330.747 | | E(DIHE)=2834.195 E(IMPR)=75.319 E(VDW )=1640.242 E(ELEC)=-26015.677 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=57.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.241 E(kin)=5.318 temperature=0.315 | | Etotal =14.055 grad(E)=0.141 E(BOND)=4.389 E(ANGL)=6.301 | | E(DIHE)=1.545 E(IMPR)=2.093 E(VDW )=22.456 E(ELEC)=30.080 | | E(HARM)=0.000 E(CDIH)=0.328 E(NCS )=0.000 E(NOE )=1.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19845.617 E(kin)=436.898 temperature=25.846 | | Etotal =-20282.515 grad(E)=7.908 E(BOND)=757.311 E(ANGL)=334.098 | | E(DIHE)=2840.788 E(IMPR)=76.091 E(VDW )=1650.958 E(ELEC)=-26008.974 | | E(HARM)=0.000 E(CDIH)=10.844 E(NCS )=0.000 E(NOE )=56.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.749 E(kin)=29.077 temperature=1.720 | | Etotal =88.803 grad(E)=0.550 E(BOND)=13.032 E(ANGL)=13.860 | | E(DIHE)=8.669 E(IMPR)=4.412 E(VDW )=56.812 E(ELEC)=106.295 | | E(HARM)=0.000 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=1.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52161 16.23537 -24.84860 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 17013 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20280.963 grad(E)=8.063 E(BOND)=759.697 E(ANGL)=346.261 | | E(DIHE)=2837.033 E(IMPR)=75.530 E(VDW )=1632.493 E(ELEC)=-25999.509 | | E(HARM)=0.000 E(CDIH)=9.866 E(NCS )=0.000 E(NOE )=57.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20288.900 grad(E)=7.812 E(BOND)=756.001 E(ANGL)=342.811 | | E(DIHE)=2836.981 E(IMPR)=74.942 E(VDW )=1632.360 E(ELEC)=-25999.491 | | E(HARM)=0.000 E(CDIH)=9.847 E(NCS )=0.000 E(NOE )=57.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20348.950 grad(E)=5.743 E(BOND)=727.030 E(ANGL)=317.065 | | E(DIHE)=2836.560 E(IMPR)=71.270 E(VDW )=1631.245 E(ELEC)=-25999.333 | | E(HARM)=0.000 E(CDIH)=9.706 E(NCS )=0.000 E(NOE )=57.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20409.510 grad(E)=4.886 E(BOND)=688.867 E(ANGL)=294.286 | | E(DIHE)=2835.823 E(IMPR)=74.529 E(VDW )=1629.146 E(ELEC)=-25998.963 | | E(HARM)=0.000 E(CDIH)=9.609 E(NCS )=0.000 E(NOE )=57.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20417.065 grad(E)=8.667 E(BOND)=666.682 E(ANGL)=288.015 | | E(DIHE)=2835.609 E(IMPR)=98.121 E(VDW )=1627.403 E(ELEC)=-25999.469 | | E(HARM)=0.000 E(CDIH)=9.384 E(NCS )=0.000 E(NOE )=57.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20435.153 grad(E)=4.157 E(BOND)=673.906 E(ANGL)=289.876 | | E(DIHE)=2835.682 E(IMPR)=69.829 E(VDW )=1628.130 E(ELEC)=-25999.238 | | E(HARM)=0.000 E(CDIH)=9.474 E(NCS )=0.000 E(NOE )=57.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20463.672 grad(E)=2.568 E(BOND)=660.974 E(ANGL)=281.620 | | E(DIHE)=2835.721 E(IMPR)=64.742 E(VDW )=1626.942 E(ELEC)=-26000.272 | | E(HARM)=0.000 E(CDIH)=9.322 E(NCS )=0.000 E(NOE )=57.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-20475.187 grad(E)=2.746 E(BOND)=656.492 E(ANGL)=276.818 | | E(DIHE)=2835.867 E(IMPR)=64.663 E(VDW )=1625.797 E(ELEC)=-26001.475 | | E(HARM)=0.000 E(CDIH)=9.235 E(NCS )=0.000 E(NOE )=57.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-20483.479 grad(E)=4.437 E(BOND)=653.777 E(ANGL)=272.659 | | E(DIHE)=2835.347 E(IMPR)=69.285 E(VDW )=1623.954 E(ELEC)=-26005.173 | | E(HARM)=0.000 E(CDIH)=9.139 E(NCS )=0.000 E(NOE )=57.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-20486.637 grad(E)=2.752 E(BOND)=653.904 E(ANGL)=273.533 | | E(DIHE)=2835.499 E(IMPR)=63.128 E(VDW )=1624.555 E(ELEC)=-26003.897 | | E(HARM)=0.000 E(CDIH)=9.154 E(NCS )=0.000 E(NOE )=57.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-20500.701 grad(E)=2.171 E(BOND)=651.818 E(ANGL)=270.341 | | E(DIHE)=2835.000 E(IMPR)=60.920 E(VDW )=1622.541 E(ELEC)=-26008.084 | | E(HARM)=0.000 E(CDIH)=9.176 E(NCS )=0.000 E(NOE )=57.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-20501.474 grad(E)=2.693 E(BOND)=652.118 E(ANGL)=269.903 | | E(DIHE)=2834.869 E(IMPR)=62.143 E(VDW )=1621.984 E(ELEC)=-26009.323 | | E(HARM)=0.000 E(CDIH)=9.208 E(NCS )=0.000 E(NOE )=57.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-20519.263 grad(E)=1.794 E(BOND)=651.614 E(ANGL)=266.395 | | E(DIHE)=2834.652 E(IMPR)=58.053 E(VDW )=1619.166 E(ELEC)=-26016.140 | | E(HARM)=0.000 E(CDIH)=9.104 E(NCS )=0.000 E(NOE )=57.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20520.476 grad(E)=2.221 E(BOND)=652.840 E(ANGL)=266.102 | | E(DIHE)=2834.622 E(IMPR)=58.999 E(VDW )=1618.320 E(ELEC)=-26018.440 | | E(HARM)=0.000 E(CDIH)=9.080 E(NCS )=0.000 E(NOE )=58.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20536.234 grad(E)=1.850 E(BOND)=651.025 E(ANGL)=261.726 | | E(DIHE)=2834.715 E(IMPR)=58.295 E(VDW )=1615.896 E(ELEC)=-26025.263 | | E(HARM)=0.000 E(CDIH)=9.005 E(NCS )=0.000 E(NOE )=58.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-20537.030 grad(E)=2.287 E(BOND)=651.927 E(ANGL)=261.310 | | E(DIHE)=2834.772 E(IMPR)=59.289 E(VDW )=1615.316 E(ELEC)=-26027.170 | | E(HARM)=0.000 E(CDIH)=9.040 E(NCS )=0.000 E(NOE )=58.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-20554.531 grad(E)=2.828 E(BOND)=652.870 E(ANGL)=256.298 | | E(DIHE)=2833.890 E(IMPR)=62.348 E(VDW )=1612.382 E(ELEC)=-26040.066 | | E(HARM)=0.000 E(CDIH)=9.007 E(NCS )=0.000 E(NOE )=58.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20554.589 grad(E)=2.996 E(BOND)=653.193 E(ANGL)=256.197 | | E(DIHE)=2833.841 E(IMPR)=63.013 E(VDW )=1612.241 E(ELEC)=-26040.847 | | E(HARM)=0.000 E(CDIH)=9.013 E(NCS )=0.000 E(NOE )=58.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-20563.492 grad(E)=4.024 E(BOND)=657.343 E(ANGL)=257.133 | | E(DIHE)=2833.151 E(IMPR)=67.110 E(VDW )=1610.087 E(ELEC)=-26056.362 | | E(HARM)=0.000 E(CDIH)=9.089 E(NCS )=0.000 E(NOE )=58.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-20566.350 grad(E)=2.509 E(BOND)=655.037 E(ANGL)=256.105 | | E(DIHE)=2833.358 E(IMPR)=61.836 E(VDW )=1610.639 E(ELEC)=-26051.252 | | E(HARM)=0.000 E(CDIH)=9.050 E(NCS )=0.000 E(NOE )=58.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-20578.266 grad(E)=1.600 E(BOND)=654.527 E(ANGL)=255.993 | | E(DIHE)=2833.103 E(IMPR)=59.397 E(VDW )=1609.625 E(ELEC)=-26058.707 | | E(HARM)=0.000 E(CDIH)=8.947 E(NCS )=0.000 E(NOE )=58.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-20581.205 grad(E)=2.065 E(BOND)=656.429 E(ANGL)=256.965 | | E(DIHE)=2832.935 E(IMPR)=60.307 E(VDW )=1609.074 E(ELEC)=-26064.659 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=58.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-20586.972 grad(E)=3.056 E(BOND)=657.181 E(ANGL)=256.967 | | E(DIHE)=2832.642 E(IMPR)=62.271 E(VDW )=1608.338 E(ELEC)=-26071.826 | | E(HARM)=0.000 E(CDIH)=8.810 E(NCS )=0.000 E(NOE )=58.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-20588.256 grad(E)=2.051 E(BOND)=656.321 E(ANGL)=256.596 | | E(DIHE)=2832.718 E(IMPR)=59.773 E(VDW )=1608.495 E(ELEC)=-26069.686 | | E(HARM)=0.000 E(CDIH)=8.828 E(NCS )=0.000 E(NOE )=58.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-20594.242 grad(E)=1.975 E(BOND)=656.097 E(ANGL)=256.190 | | E(DIHE)=2832.630 E(IMPR)=59.489 E(VDW )=1608.014 E(ELEC)=-26073.916 | | E(HARM)=0.000 E(CDIH)=8.835 E(NCS )=0.000 E(NOE )=58.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20594.362 grad(E)=1.714 E(BOND)=655.960 E(ANGL)=256.134 | | E(DIHE)=2832.636 E(IMPR)=58.965 E(VDW )=1608.056 E(ELEC)=-26073.397 | | E(HARM)=0.000 E(CDIH)=8.831 E(NCS )=0.000 E(NOE )=58.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-20601.198 grad(E)=1.257 E(BOND)=654.746 E(ANGL)=255.039 | | E(DIHE)=2832.623 E(IMPR)=57.911 E(VDW )=1607.657 E(ELEC)=-26076.262 | | E(HARM)=0.000 E(CDIH)=8.928 E(NCS )=0.000 E(NOE )=58.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0003 ----------------------- | Etotal =-20605.123 grad(E)=1.801 E(BOND)=655.036 E(ANGL)=254.814 | | E(DIHE)=2832.640 E(IMPR)=58.843 E(VDW )=1607.308 E(ELEC)=-26080.623 | | E(HARM)=0.000 E(CDIH)=9.130 E(NCS )=0.000 E(NOE )=57.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-20614.412 grad(E)=2.504 E(BOND)=653.602 E(ANGL)=255.081 | | E(DIHE)=2832.474 E(IMPR)=61.127 E(VDW )=1607.143 E(ELEC)=-26089.906 | | E(HARM)=0.000 E(CDIH)=9.171 E(NCS )=0.000 E(NOE )=56.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-20614.589 grad(E)=2.193 E(BOND)=653.408 E(ANGL)=254.824 | | E(DIHE)=2832.487 E(IMPR)=60.222 E(VDW )=1607.113 E(ELEC)=-26088.790 | | E(HARM)=0.000 E(CDIH)=9.155 E(NCS )=0.000 E(NOE )=56.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-20616.423 grad(E)=3.333 E(BOND)=654.452 E(ANGL)=256.024 | | E(DIHE)=2832.380 E(IMPR)=64.392 E(VDW )=1607.822 E(ELEC)=-26096.789 | | E(HARM)=0.000 E(CDIH)=9.076 E(NCS )=0.000 E(NOE )=56.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-20619.829 grad(E)=1.566 E(BOND)=653.268 E(ANGL)=255.053 | | E(DIHE)=2832.418 E(IMPR)=59.582 E(VDW )=1607.412 E(ELEC)=-26093.220 | | E(HARM)=0.000 E(CDIH)=9.101 E(NCS )=0.000 E(NOE )=56.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-20624.020 grad(E)=1.056 E(BOND)=652.330 E(ANGL)=254.544 | | E(DIHE)=2832.469 E(IMPR)=58.736 E(VDW )=1607.723 E(ELEC)=-26095.144 | | E(HARM)=0.000 E(CDIH)=9.012 E(NCS )=0.000 E(NOE )=56.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-20626.044 grad(E)=1.308 E(BOND)=652.331 E(ANGL)=254.590 | | E(DIHE)=2832.564 E(IMPR)=58.990 E(VDW )=1608.234 E(ELEC)=-26097.694 | | E(HARM)=0.000 E(CDIH)=8.949 E(NCS )=0.000 E(NOE )=55.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-20631.985 grad(E)=1.216 E(BOND)=651.654 E(ANGL)=253.440 | | E(DIHE)=2832.644 E(IMPR)=58.288 E(VDW )=1609.162 E(ELEC)=-26101.756 | | E(HARM)=0.000 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=55.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-20632.917 grad(E)=1.768 E(BOND)=651.993 E(ANGL)=253.240 | | E(DIHE)=2832.705 E(IMPR)=59.072 E(VDW )=1609.786 E(ELEC)=-26104.114 | | E(HARM)=0.000 E(CDIH)=9.005 E(NCS )=0.000 E(NOE )=55.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-20638.269 grad(E)=2.062 E(BOND)=653.750 E(ANGL)=253.298 | | E(DIHE)=2832.509 E(IMPR)=59.457 E(VDW )=1612.171 E(ELEC)=-26113.455 | | E(HARM)=0.000 E(CDIH)=9.024 E(NCS )=0.000 E(NOE )=54.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-20638.545 grad(E)=1.658 E(BOND)=653.216 E(ANGL)=253.102 | | E(DIHE)=2832.538 E(IMPR)=58.599 E(VDW )=1611.704 E(ELEC)=-26111.767 | | E(HARM)=0.000 E(CDIH)=9.014 E(NCS )=0.000 E(NOE )=55.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-20644.015 grad(E)=1.452 E(BOND)=654.566 E(ANGL)=252.582 | | E(DIHE)=2832.496 E(IMPR)=58.804 E(VDW )=1613.785 E(ELEC)=-26120.087 | | E(HARM)=0.000 E(CDIH)=8.966 E(NCS )=0.000 E(NOE )=54.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-20644.077 grad(E)=1.611 E(BOND)=654.859 E(ANGL)=252.601 | | E(DIHE)=2832.495 E(IMPR)=59.169 E(VDW )=1614.047 E(ELEC)=-26121.065 | | E(HARM)=0.000 E(CDIH)=8.964 E(NCS )=0.000 E(NOE )=54.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-20649.340 grad(E)=1.631 E(BOND)=656.458 E(ANGL)=251.453 | | E(DIHE)=2832.628 E(IMPR)=58.910 E(VDW )=1616.747 E(ELEC)=-26129.303 | | E(HARM)=0.000 E(CDIH)=8.994 E(NCS )=0.000 E(NOE )=54.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-20649.340 grad(E)=1.642 E(BOND)=656.479 E(ANGL)=251.450 | | E(DIHE)=2832.629 E(IMPR)=58.929 E(VDW )=1616.767 E(ELEC)=-26129.361 | | E(HARM)=0.000 E(CDIH)=8.994 E(NCS )=0.000 E(NOE )=54.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-20653.122 grad(E)=1.930 E(BOND)=657.555 E(ANGL)=249.550 | | E(DIHE)=2832.656 E(IMPR)=59.699 E(VDW )=1619.620 E(ELEC)=-26136.050 | | E(HARM)=0.000 E(CDIH)=9.123 E(NCS )=0.000 E(NOE )=54.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-20653.447 grad(E)=1.463 E(BOND)=657.126 E(ANGL)=249.830 | | E(DIHE)=2832.644 E(IMPR)=58.747 E(VDW )=1618.965 E(ELEC)=-26134.586 | | E(HARM)=0.000 E(CDIH)=9.090 E(NCS )=0.000 E(NOE )=54.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-20657.766 grad(E)=1.057 E(BOND)=656.672 E(ANGL)=248.371 | | E(DIHE)=2832.734 E(IMPR)=57.750 E(VDW )=1620.742 E(ELEC)=-26137.961 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=54.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-20658.280 grad(E)=1.398 E(BOND)=656.928 E(ANGL)=247.959 | | E(DIHE)=2832.789 E(IMPR)=57.988 E(VDW )=1621.649 E(ELEC)=-26139.582 | | E(HARM)=0.000 E(CDIH)=9.252 E(NCS )=0.000 E(NOE )=54.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-20660.326 grad(E)=2.139 E(BOND)=657.248 E(ANGL)=247.556 | | E(DIHE)=2833.027 E(IMPR)=58.900 E(VDW )=1624.339 E(ELEC)=-26145.480 | | E(HARM)=0.000 E(CDIH)=9.192 E(NCS )=0.000 E(NOE )=54.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-20661.155 grad(E)=1.303 E(BOND)=656.890 E(ANGL)=247.545 | | E(DIHE)=2832.940 E(IMPR)=57.484 E(VDW )=1623.370 E(ELEC)=-26143.426 | | E(HARM)=0.000 E(CDIH)=9.206 E(NCS )=0.000 E(NOE )=54.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-20664.674 grad(E)=0.861 E(BOND)=656.791 E(ANGL)=247.558 | | E(DIHE)=2832.834 E(IMPR)=56.920 E(VDW )=1624.927 E(ELEC)=-26147.831 | | E(HARM)=0.000 E(CDIH)=9.115 E(NCS )=0.000 E(NOE )=55.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-20665.397 grad(E)=1.145 E(BOND)=657.284 E(ANGL)=247.944 | | E(DIHE)=2832.773 E(IMPR)=57.235 E(VDW )=1626.072 E(ELEC)=-26150.919 | | E(HARM)=0.000 E(CDIH)=9.074 E(NCS )=0.000 E(NOE )=55.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-20669.558 grad(E)=1.082 E(BOND)=656.489 E(ANGL)=247.538 | | E(DIHE)=2832.613 E(IMPR)=57.130 E(VDW )=1628.129 E(ELEC)=-26156.078 | | E(HARM)=0.000 E(CDIH)=9.160 E(NCS )=0.000 E(NOE )=55.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-20669.877 grad(E)=1.415 E(BOND)=656.556 E(ANGL)=247.620 | | E(DIHE)=2832.562 E(IMPR)=57.634 E(VDW )=1628.916 E(ELEC)=-26157.950 | | E(HARM)=0.000 E(CDIH)=9.203 E(NCS )=0.000 E(NOE )=55.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-20671.760 grad(E)=2.167 E(BOND)=655.553 E(ANGL)=246.637 | | E(DIHE)=2832.610 E(IMPR)=58.964 E(VDW )=1631.962 E(ELEC)=-26162.914 | | E(HARM)=0.000 E(CDIH)=9.384 E(NCS )=0.000 E(NOE )=56.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-20672.715 grad(E)=1.270 E(BOND)=655.637 E(ANGL)=246.829 | | E(DIHE)=2832.585 E(IMPR)=57.341 E(VDW )=1630.809 E(ELEC)=-26161.097 | | E(HARM)=0.000 E(CDIH)=9.310 E(NCS )=0.000 E(NOE )=55.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-20675.741 grad(E)=0.823 E(BOND)=654.197 E(ANGL)=245.844 | | E(DIHE)=2832.612 E(IMPR)=56.743 E(VDW )=1632.370 E(ELEC)=-26162.891 | | E(HARM)=0.000 E(CDIH)=9.309 E(NCS )=0.000 E(NOE )=56.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-20676.101 grad(E)=1.055 E(BOND)=653.802 E(ANGL)=245.564 | | E(DIHE)=2832.633 E(IMPR)=57.009 E(VDW )=1633.155 E(ELEC)=-26163.754 | | E(HARM)=0.000 E(CDIH)=9.315 E(NCS )=0.000 E(NOE )=56.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-20678.649 grad(E)=1.093 E(BOND)=653.430 E(ANGL)=245.551 | | E(DIHE)=2832.321 E(IMPR)=56.725 E(VDW )=1634.872 E(ELEC)=-26167.109 | | E(HARM)=0.000 E(CDIH)=9.266 E(NCS )=0.000 E(NOE )=56.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-20678.670 grad(E)=1.196 E(BOND)=653.454 E(ANGL)=245.584 | | E(DIHE)=2832.292 E(IMPR)=56.824 E(VDW )=1635.047 E(ELEC)=-26167.441 | | E(HARM)=0.000 E(CDIH)=9.263 E(NCS )=0.000 E(NOE )=56.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-20680.358 grad(E)=1.431 E(BOND)=654.292 E(ANGL)=246.237 | | E(DIHE)=2832.005 E(IMPR)=57.160 E(VDW )=1637.036 E(ELEC)=-26172.761 | | E(HARM)=0.000 E(CDIH)=9.282 E(NCS )=0.000 E(NOE )=56.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-20680.583 grad(E)=1.021 E(BOND)=653.974 E(ANGL)=245.988 | | E(DIHE)=2832.075 E(IMPR)=56.623 E(VDW )=1636.517 E(ELEC)=-26171.404 | | E(HARM)=0.000 E(CDIH)=9.276 E(NCS )=0.000 E(NOE )=56.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-20682.768 grad(E)=0.713 E(BOND)=654.464 E(ANGL)=246.052 | | E(DIHE)=2831.985 E(IMPR)=56.210 E(VDW )=1637.723 E(ELEC)=-26174.926 | | E(HARM)=0.000 E(CDIH)=9.343 E(NCS )=0.000 E(NOE )=56.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-20683.830 grad(E)=0.955 E(BOND)=655.739 E(ANGL)=246.575 | | E(DIHE)=2831.879 E(IMPR)=56.333 E(VDW )=1639.394 E(ELEC)=-26179.624 | | E(HARM)=0.000 E(CDIH)=9.470 E(NCS )=0.000 E(NOE )=56.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-20686.891 grad(E)=1.065 E(BOND)=655.278 E(ANGL)=245.933 | | E(DIHE)=2831.674 E(IMPR)=56.822 E(VDW )=1642.230 E(ELEC)=-26184.650 | | E(HARM)=0.000 E(CDIH)=9.376 E(NCS )=0.000 E(NOE )=56.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-20686.908 grad(E)=1.148 E(BOND)=655.315 E(ANGL)=245.936 | | E(DIHE)=2831.659 E(IMPR)=56.949 E(VDW )=1642.469 E(ELEC)=-26185.059 | | E(HARM)=0.000 E(CDIH)=9.372 E(NCS )=0.000 E(NOE )=56.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-20686.920 grad(E)=2.289 E(BOND)=655.615 E(ANGL)=245.690 | | E(DIHE)=2831.563 E(IMPR)=59.116 E(VDW )=1645.604 E(ELEC)=-26190.299 | | E(HARM)=0.000 E(CDIH)=9.312 E(NCS )=0.000 E(NOE )=56.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-20688.451 grad(E)=0.993 E(BOND)=655.269 E(ANGL)=245.671 | | E(DIHE)=2831.607 E(IMPR)=56.876 E(VDW )=1644.013 E(ELEC)=-26187.686 | | E(HARM)=0.000 E(CDIH)=9.337 E(NCS )=0.000 E(NOE )=56.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-20690.246 grad(E)=0.685 E(BOND)=655.305 E(ANGL)=245.395 | | E(DIHE)=2831.562 E(IMPR)=56.585 E(VDW )=1645.140 E(ELEC)=-26190.011 | | E(HARM)=0.000 E(CDIH)=9.330 E(NCS )=0.000 E(NOE )=56.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0002 ----------------------- | Etotal =-20691.062 grad(E)=0.912 E(BOND)=655.858 E(ANGL)=245.356 | | E(DIHE)=2831.520 E(IMPR)=56.768 E(VDW )=1646.616 E(ELEC)=-26192.955 | | E(HARM)=0.000 E(CDIH)=9.340 E(NCS )=0.000 E(NOE )=56.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-20693.181 grad(E)=1.044 E(BOND)=657.040 E(ANGL)=245.385 | | E(DIHE)=2831.326 E(IMPR)=56.895 E(VDW )=1648.910 E(ELEC)=-26198.519 | | E(HARM)=0.000 E(CDIH)=9.382 E(NCS )=0.000 E(NOE )=56.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-20693.184 grad(E)=1.005 E(BOND)=656.979 E(ANGL)=245.371 | | E(DIHE)=2831.333 E(IMPR)=56.843 E(VDW )=1648.823 E(ELEC)=-26198.314 | | E(HARM)=0.000 E(CDIH)=9.380 E(NCS )=0.000 E(NOE )=56.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-20694.984 grad(E)=1.146 E(BOND)=657.682 E(ANGL)=245.332 | | E(DIHE)=2831.372 E(IMPR)=56.833 E(VDW )=1651.150 E(ELEC)=-26203.081 | | E(HARM)=0.000 E(CDIH)=9.368 E(NCS )=0.000 E(NOE )=56.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-20695.027 grad(E)=0.987 E(BOND)=657.529 E(ANGL)=245.297 | | E(DIHE)=2831.366 E(IMPR)=56.668 E(VDW )=1650.838 E(ELEC)=-26202.455 | | E(HARM)=0.000 E(CDIH)=9.368 E(NCS )=0.000 E(NOE )=56.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-20696.972 grad(E)=0.829 E(BOND)=657.190 E(ANGL)=245.049 | | E(DIHE)=2831.392 E(IMPR)=56.261 E(VDW )=1652.860 E(ELEC)=-26205.367 | | E(HARM)=0.000 E(CDIH)=9.340 E(NCS )=0.000 E(NOE )=56.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-20696.989 grad(E)=0.908 E(BOND)=657.196 E(ANGL)=245.050 | | E(DIHE)=2831.396 E(IMPR)=56.325 E(VDW )=1653.072 E(ELEC)=-26205.664 | | E(HARM)=0.000 E(CDIH)=9.338 E(NCS )=0.000 E(NOE )=56.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-20698.755 grad(E)=0.938 E(BOND)=656.266 E(ANGL)=244.481 | | E(DIHE)=2831.200 E(IMPR)=56.525 E(VDW )=1655.050 E(ELEC)=-26207.803 | | E(HARM)=0.000 E(CDIH)=9.353 E(NCS )=0.000 E(NOE )=56.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-20698.762 grad(E)=1.001 E(BOND)=656.227 E(ANGL)=244.460 | | E(DIHE)=2831.187 E(IMPR)=56.605 E(VDW )=1655.190 E(ELEC)=-26207.950 | | E(HARM)=0.000 E(CDIH)=9.355 E(NCS )=0.000 E(NOE )=56.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-20700.440 grad(E)=0.880 E(BOND)=655.754 E(ANGL)=244.325 | | E(DIHE)=2831.043 E(IMPR)=56.513 E(VDW )=1657.378 E(ELEC)=-26210.849 | | E(HARM)=0.000 E(CDIH)=9.424 E(NCS )=0.000 E(NOE )=55.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-20700.445 grad(E)=0.833 E(BOND)=655.758 E(ANGL)=244.319 | | E(DIHE)=2831.049 E(IMPR)=56.464 E(VDW )=1657.264 E(ELEC)=-26210.702 | | E(HARM)=0.000 E(CDIH)=9.420 E(NCS )=0.000 E(NOE )=55.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-20701.938 grad(E)=0.732 E(BOND)=655.735 E(ANGL)=244.648 | | E(DIHE)=2830.975 E(IMPR)=56.357 E(VDW )=1658.826 E(ELEC)=-26213.758 | | E(HARM)=0.000 E(CDIH)=9.457 E(NCS )=0.000 E(NOE )=55.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-20702.065 grad(E)=0.963 E(BOND)=655.843 E(ANGL)=244.854 | | E(DIHE)=2830.948 E(IMPR)=56.553 E(VDW )=1659.446 E(ELEC)=-26214.947 | | E(HARM)=0.000 E(CDIH)=9.476 E(NCS )=0.000 E(NOE )=55.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-20703.157 grad(E)=1.071 E(BOND)=656.365 E(ANGL)=245.555 | | E(DIHE)=2830.864 E(IMPR)=56.756 E(VDW )=1661.672 E(ELEC)=-26219.466 | | E(HARM)=0.000 E(CDIH)=9.539 E(NCS )=0.000 E(NOE )=55.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-20703.288 grad(E)=0.772 E(BOND)=656.165 E(ANGL)=245.334 | | E(DIHE)=2830.883 E(IMPR)=56.440 E(VDW )=1661.117 E(ELEC)=-26218.355 | | E(HARM)=0.000 E(CDIH)=9.522 E(NCS )=0.000 E(NOE )=55.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-20704.517 grad(E)=0.547 E(BOND)=656.041 E(ANGL)=245.226 | | E(DIHE)=2830.888 E(IMPR)=56.223 E(VDW )=1662.192 E(ELEC)=-26220.165 | | E(HARM)=0.000 E(CDIH)=9.539 E(NCS )=0.000 E(NOE )=55.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-20705.096 grad(E)=0.757 E(BOND)=656.213 E(ANGL)=245.316 | | E(DIHE)=2830.902 E(IMPR)=56.341 E(VDW )=1663.625 E(ELEC)=-26222.519 | | E(HARM)=0.000 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=55.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0004 ----------------------- | Etotal =-20706.841 grad(E)=0.887 E(BOND)=656.287 E(ANGL)=244.854 | | E(DIHE)=2830.878 E(IMPR)=56.233 E(VDW )=1665.978 E(ELEC)=-26226.072 | | E(HARM)=0.000 E(CDIH)=9.603 E(NCS )=0.000 E(NOE )=55.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-20706.841 grad(E)=0.890 E(BOND)=656.288 E(ANGL)=244.854 | | E(DIHE)=2830.878 E(IMPR)=56.236 E(VDW )=1665.985 E(ELEC)=-26226.082 | | E(HARM)=0.000 E(CDIH)=9.603 E(NCS )=0.000 E(NOE )=55.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-20707.776 grad(E)=1.316 E(BOND)=657.057 E(ANGL)=244.535 | | E(DIHE)=2830.856 E(IMPR)=56.793 E(VDW )=1668.463 E(ELEC)=-26230.461 | | E(HARM)=0.000 E(CDIH)=9.606 E(NCS )=0.000 E(NOE )=55.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-20708.033 grad(E)=0.855 E(BOND)=656.718 E(ANGL)=244.575 | | E(DIHE)=2830.860 E(IMPR)=56.241 E(VDW )=1667.666 E(ELEC)=-26229.076 | | E(HARM)=0.000 E(CDIH)=9.602 E(NCS )=0.000 E(NOE )=55.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-20709.408 grad(E)=0.583 E(BOND)=657.408 E(ANGL)=244.441 | | E(DIHE)=2830.886 E(IMPR)=56.091 E(VDW )=1669.317 E(ELEC)=-26232.530 | | E(HARM)=0.000 E(CDIH)=9.603 E(NCS )=0.000 E(NOE )=55.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-20709.499 grad(E)=0.722 E(BOND)=657.732 E(ANGL)=244.458 | | E(DIHE)=2830.899 E(IMPR)=56.229 E(VDW )=1669.875 E(ELEC)=-26233.673 | | E(HARM)=0.000 E(CDIH)=9.606 E(NCS )=0.000 E(NOE )=55.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-20710.699 grad(E)=0.750 E(BOND)=658.258 E(ANGL)=244.563 | | E(DIHE)=2830.958 E(IMPR)=56.131 E(VDW )=1671.465 E(ELEC)=-26237.109 | | E(HARM)=0.000 E(CDIH)=9.651 E(NCS )=0.000 E(NOE )=55.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-20710.725 grad(E)=0.868 E(BOND)=658.391 E(ANGL)=244.609 | | E(DIHE)=2830.969 E(IMPR)=56.210 E(VDW )=1671.736 E(ELEC)=-26237.684 | | E(HARM)=0.000 E(CDIH)=9.661 E(NCS )=0.000 E(NOE )=55.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-20711.770 grad(E)=0.807 E(BOND)=658.918 E(ANGL)=244.667 | | E(DIHE)=2830.992 E(IMPR)=55.995 E(VDW )=1673.598 E(ELEC)=-26241.095 | | E(HARM)=0.000 E(CDIH)=9.759 E(NCS )=0.000 E(NOE )=55.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-20711.793 grad(E)=0.696 E(BOND)=658.819 E(ANGL)=244.636 | | E(DIHE)=2830.988 E(IMPR)=55.926 E(VDW )=1673.357 E(ELEC)=-26240.660 | | E(HARM)=0.000 E(CDIH)=9.745 E(NCS )=0.000 E(NOE )=55.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-20712.892 grad(E)=0.492 E(BOND)=658.444 E(ANGL)=244.301 | | E(DIHE)=2830.986 E(IMPR)=55.658 E(VDW )=1674.401 E(ELEC)=-26241.877 | | E(HARM)=0.000 E(CDIH)=9.783 E(NCS )=0.000 E(NOE )=55.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-20713.443 grad(E)=0.672 E(BOND)=658.269 E(ANGL)=244.085 | | E(DIHE)=2830.991 E(IMPR)=55.595 E(VDW )=1675.860 E(ELEC)=-26243.534 | | E(HARM)=0.000 E(CDIH)=9.851 E(NCS )=0.000 E(NOE )=55.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0004 ----------------------- | Etotal =-20714.769 grad(E)=1.031 E(BOND)=657.718 E(ANGL)=244.250 | | E(DIHE)=2830.749 E(IMPR)=55.726 E(VDW )=1678.509 E(ELEC)=-26247.030 | | E(HARM)=0.000 E(CDIH)=9.859 E(NCS )=0.000 E(NOE )=55.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-20714.793 grad(E)=0.907 E(BOND)=657.738 E(ANGL)=244.201 | | E(DIHE)=2830.776 E(IMPR)=55.615 E(VDW )=1678.194 E(ELEC)=-26246.621 | | E(HARM)=0.000 E(CDIH)=9.857 E(NCS )=0.000 E(NOE )=55.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-20715.691 grad(E)=1.016 E(BOND)=657.833 E(ANGL)=244.668 | | E(DIHE)=2830.599 E(IMPR)=55.641 E(VDW )=1680.613 E(ELEC)=-26250.337 | | E(HARM)=0.000 E(CDIH)=9.855 E(NCS )=0.000 E(NOE )=55.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-20715.804 grad(E)=0.727 E(BOND)=657.751 E(ANGL)=244.510 | | E(DIHE)=2830.642 E(IMPR)=55.407 E(VDW )=1680.000 E(ELEC)=-26249.407 | | E(HARM)=0.000 E(CDIH)=9.855 E(NCS )=0.000 E(NOE )=55.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-20716.804 grad(E)=0.502 E(BOND)=657.822 E(ANGL)=244.568 | | E(DIHE)=2830.653 E(IMPR)=55.215 E(VDW )=1681.125 E(ELEC)=-26251.469 | | E(HARM)=0.000 E(CDIH)=9.854 E(NCS )=0.000 E(NOE )=55.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-20717.196 grad(E)=0.685 E(BOND)=658.109 E(ANGL)=244.761 | | E(DIHE)=2830.673 E(IMPR)=55.360 E(VDW )=1682.417 E(ELEC)=-26253.792 | | E(HARM)=0.000 E(CDIH)=9.858 E(NCS )=0.000 E(NOE )=55.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-20718.352 grad(E)=0.796 E(BOND)=658.138 E(ANGL)=244.477 | | E(DIHE)=2830.576 E(IMPR)=55.557 E(VDW )=1684.503 E(ELEC)=-26256.916 | | E(HARM)=0.000 E(CDIH)=9.883 E(NCS )=0.000 E(NOE )=55.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-20718.356 grad(E)=0.750 E(BOND)=658.120 E(ANGL)=244.482 | | E(DIHE)=2830.581 E(IMPR)=55.507 E(VDW )=1684.382 E(ELEC)=-26256.738 | | E(HARM)=0.000 E(CDIH)=9.881 E(NCS )=0.000 E(NOE )=55.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-20719.091 grad(E)=1.008 E(BOND)=657.967 E(ANGL)=244.256 | | E(DIHE)=2830.422 E(IMPR)=55.993 E(VDW )=1686.309 E(ELEC)=-26259.409 | | E(HARM)=0.000 E(CDIH)=9.901 E(NCS )=0.000 E(NOE )=55.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-20719.205 grad(E)=0.710 E(BOND)=657.959 E(ANGL)=244.282 | | E(DIHE)=2830.463 E(IMPR)=55.645 E(VDW )=1685.787 E(ELEC)=-26258.694 | | E(HARM)=0.000 E(CDIH)=9.895 E(NCS )=0.000 E(NOE )=55.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-20720.276 grad(E)=0.464 E(BOND)=657.903 E(ANGL)=244.209 | | E(DIHE)=2830.448 E(IMPR)=55.468 E(VDW )=1687.049 E(ELEC)=-26260.730 | | E(HARM)=0.000 E(CDIH)=9.886 E(NCS )=0.000 E(NOE )=55.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-20720.487 grad(E)=0.610 E(BOND)=658.035 E(ANGL)=244.262 | | E(DIHE)=2830.442 E(IMPR)=55.567 E(VDW )=1687.925 E(ELEC)=-26262.118 | | E(HARM)=0.000 E(CDIH)=9.885 E(NCS )=0.000 E(NOE )=55.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-20721.682 grad(E)=0.567 E(BOND)=658.896 E(ANGL)=244.318 | | E(DIHE)=2830.438 E(IMPR)=55.611 E(VDW )=1689.434 E(ELEC)=-26265.784 | | E(HARM)=0.000 E(CDIH)=9.859 E(NCS )=0.000 E(NOE )=55.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-20721.770 grad(E)=0.736 E(BOND)=659.305 E(ANGL)=244.408 | | E(DIHE)=2830.440 E(IMPR)=55.768 E(VDW )=1689.977 E(ELEC)=-26267.078 | | E(HARM)=0.000 E(CDIH)=9.853 E(NCS )=0.000 E(NOE )=55.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-20722.164 grad(E)=1.355 E(BOND)=660.508 E(ANGL)=244.489 | | E(DIHE)=2830.482 E(IMPR)=56.272 E(VDW )=1692.007 E(ELEC)=-26271.429 | | E(HARM)=0.000 E(CDIH)=9.887 E(NCS )=0.000 E(NOE )=55.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-20722.527 grad(E)=0.743 E(BOND)=659.943 E(ANGL)=244.405 | | E(DIHE)=2830.463 E(IMPR)=55.681 E(VDW )=1691.169 E(ELEC)=-26269.652 | | E(HARM)=0.000 E(CDIH)=9.872 E(NCS )=0.000 E(NOE )=55.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-20723.556 grad(E)=0.495 E(BOND)=660.046 E(ANGL)=244.204 | | E(DIHE)=2830.500 E(IMPR)=55.309 E(VDW )=1692.388 E(ELEC)=-26271.579 | | E(HARM)=0.000 E(CDIH)=9.933 E(NCS )=0.000 E(NOE )=55.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-20723.707 grad(E)=0.651 E(BOND)=660.216 E(ANGL)=244.166 | | E(DIHE)=2830.525 E(IMPR)=55.314 E(VDW )=1693.076 E(ELEC)=-26272.646 | | E(HARM)=0.000 E(CDIH)=9.970 E(NCS )=0.000 E(NOE )=55.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-20724.786 grad(E)=0.542 E(BOND)=659.821 E(ANGL)=243.814 | | E(DIHE)=2830.477 E(IMPR)=55.227 E(VDW )=1694.577 E(ELEC)=-26274.465 | | E(HARM)=0.000 E(CDIH)=10.052 E(NCS )=0.000 E(NOE )=55.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-20724.831 grad(E)=0.657 E(BOND)=659.782 E(ANGL)=243.766 | | E(DIHE)=2830.467 E(IMPR)=55.320 E(VDW )=1694.958 E(ELEC)=-26274.918 | | E(HARM)=0.000 E(CDIH)=10.074 E(NCS )=0.000 E(NOE )=55.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-20725.646 grad(E)=0.947 E(BOND)=659.597 E(ANGL)=243.811 | | E(DIHE)=2830.525 E(IMPR)=55.496 E(VDW )=1696.970 E(ELEC)=-26277.849 | | E(HARM)=0.000 E(CDIH)=10.101 E(NCS )=0.000 E(NOE )=55.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-20725.713 grad(E)=0.730 E(BOND)=659.585 E(ANGL)=243.772 | | E(DIHE)=2830.511 E(IMPR)=55.307 E(VDW )=1696.531 E(ELEC)=-26277.218 | | E(HARM)=0.000 E(CDIH)=10.094 E(NCS )=0.000 E(NOE )=55.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-20726.722 grad(E)=0.578 E(BOND)=659.664 E(ANGL)=244.051 | | E(DIHE)=2830.552 E(IMPR)=55.147 E(VDW )=1698.182 E(ELEC)=-26280.052 | | E(HARM)=0.000 E(CDIH)=10.074 E(NCS )=0.000 E(NOE )=55.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-20726.744 grad(E)=0.665 E(BOND)=659.714 E(ANGL)=244.122 | | E(DIHE)=2830.560 E(IMPR)=55.202 E(VDW )=1698.464 E(ELEC)=-26280.528 | | E(HARM)=0.000 E(CDIH)=10.072 E(NCS )=0.000 E(NOE )=55.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-20727.647 grad(E)=0.726 E(BOND)=659.763 E(ANGL)=244.082 | | E(DIHE)=2830.536 E(IMPR)=55.370 E(VDW )=1700.167 E(ELEC)=-26283.223 | | E(HARM)=0.000 E(CDIH)=10.086 E(NCS )=0.000 E(NOE )=55.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-20727.652 grad(E)=0.781 E(BOND)=659.780 E(ANGL)=244.088 | | E(DIHE)=2830.534 E(IMPR)=55.425 E(VDW )=1700.304 E(ELEC)=-26283.436 | | E(HARM)=0.000 E(CDIH)=10.088 E(NCS )=0.000 E(NOE )=55.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-20728.654 grad(E)=0.542 E(BOND)=659.660 E(ANGL)=243.865 | | E(DIHE)=2830.560 E(IMPR)=55.301 E(VDW )=1702.128 E(ELEC)=-26285.784 | | E(HARM)=0.000 E(CDIH)=10.149 E(NCS )=0.000 E(NOE )=55.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-20728.665 grad(E)=0.598 E(BOND)=659.671 E(ANGL)=243.855 | | E(DIHE)=2830.564 E(IMPR)=55.346 E(VDW )=1702.339 E(ELEC)=-26286.052 | | E(HARM)=0.000 E(CDIH)=10.156 E(NCS )=0.000 E(NOE )=55.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-20729.506 grad(E)=0.465 E(BOND)=659.163 E(ANGL)=243.593 | | E(DIHE)=2830.466 E(IMPR)=55.157 E(VDW )=1703.537 E(ELEC)=-26287.011 | | E(HARM)=0.000 E(CDIH)=10.203 E(NCS )=0.000 E(NOE )=55.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-20729.692 grad(E)=0.675 E(BOND)=658.917 E(ANGL)=243.487 | | E(DIHE)=2830.396 E(IMPR)=55.209 E(VDW )=1704.433 E(ELEC)=-26287.715 | | E(HARM)=0.000 E(CDIH)=10.246 E(NCS )=0.000 E(NOE )=55.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-20730.116 grad(E)=1.042 E(BOND)=658.848 E(ANGL)=243.375 | | E(DIHE)=2830.151 E(IMPR)=55.582 E(VDW )=1706.497 E(ELEC)=-26290.059 | | E(HARM)=0.000 E(CDIH)=10.270 E(NCS )=0.000 E(NOE )=55.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-20730.339 grad(E)=0.610 E(BOND)=658.810 E(ANGL)=243.379 | | E(DIHE)=2830.240 E(IMPR)=55.177 E(VDW )=1705.728 E(ELEC)=-26289.195 | | E(HARM)=0.000 E(CDIH)=10.260 E(NCS )=0.000 E(NOE )=55.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-20731.130 grad(E)=0.406 E(BOND)=659.088 E(ANGL)=243.434 | | E(DIHE)=2830.209 E(IMPR)=54.996 E(VDW )=1706.801 E(ELEC)=-26291.098 | | E(HARM)=0.000 E(CDIH)=10.225 E(NCS )=0.000 E(NOE )=55.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-20731.373 grad(E)=0.543 E(BOND)=659.525 E(ANGL)=243.607 | | E(DIHE)=2830.183 E(IMPR)=54.998 E(VDW )=1707.822 E(ELEC)=-26292.883 | | E(HARM)=0.000 E(CDIH)=10.204 E(NCS )=0.000 E(NOE )=55.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-20732.246 grad(E)=0.662 E(BOND)=660.077 E(ANGL)=243.685 | | E(DIHE)=2830.147 E(IMPR)=55.083 E(VDW )=1709.440 E(ELEC)=-26296.013 | | E(HARM)=0.000 E(CDIH)=10.238 E(NCS )=0.000 E(NOE )=55.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-20732.250 grad(E)=0.710 E(BOND)=660.135 E(ANGL)=243.701 | | E(DIHE)=2830.145 E(IMPR)=55.119 E(VDW )=1709.561 E(ELEC)=-26296.245 | | E(HARM)=0.000 E(CDIH)=10.241 E(NCS )=0.000 E(NOE )=55.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-20732.820 grad(E)=0.831 E(BOND)=660.662 E(ANGL)=243.674 | | E(DIHE)=2830.130 E(IMPR)=55.170 E(VDW )=1711.301 E(ELEC)=-26299.064 | | E(HARM)=0.000 E(CDIH)=10.294 E(NCS )=0.000 E(NOE )=55.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-20732.900 grad(E)=0.588 E(BOND)=660.484 E(ANGL)=243.652 | | E(DIHE)=2830.133 E(IMPR)=55.007 E(VDW )=1710.846 E(ELEC)=-26298.335 | | E(HARM)=0.000 E(CDIH)=10.279 E(NCS )=0.000 E(NOE )=55.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-20733.573 grad(E)=0.419 E(BOND)=660.379 E(ANGL)=243.362 | | E(DIHE)=2830.126 E(IMPR)=54.951 E(VDW )=1711.686 E(ELEC)=-26299.344 | | E(HARM)=0.000 E(CDIH)=10.269 E(NCS )=0.000 E(NOE )=54.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-20733.794 grad(E)=0.598 E(BOND)=660.397 E(ANGL)=243.157 | | E(DIHE)=2830.124 E(IMPR)=55.111 E(VDW )=1712.527 E(ELEC)=-26300.339 | | E(HARM)=0.000 E(CDIH)=10.264 E(NCS )=0.000 E(NOE )=54.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-20734.449 grad(E)=0.834 E(BOND)=660.584 E(ANGL)=242.895 | | E(DIHE)=2830.021 E(IMPR)=55.423 E(VDW )=1714.158 E(ELEC)=-26302.676 | | E(HARM)=0.000 E(CDIH)=10.234 E(NCS )=0.000 E(NOE )=54.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-20734.500 grad(E)=0.646 E(BOND)=660.506 E(ANGL)=242.922 | | E(DIHE)=2830.042 E(IMPR)=55.242 E(VDW )=1713.811 E(ELEC)=-26302.185 | | E(HARM)=0.000 E(CDIH)=10.239 E(NCS )=0.000 E(NOE )=54.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-20735.157 grad(E)=0.598 E(BOND)=660.831 E(ANGL)=243.066 | | E(DIHE)=2830.007 E(IMPR)=55.210 E(VDW )=1715.080 E(ELEC)=-26304.471 | | E(HARM)=0.000 E(CDIH)=10.231 E(NCS )=0.000 E(NOE )=54.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-20735.160 grad(E)=0.558 E(BOND)=660.801 E(ANGL)=243.051 | | E(DIHE)=2830.009 E(IMPR)=55.183 E(VDW )=1714.998 E(ELEC)=-26304.324 | | E(HARM)=0.000 E(CDIH)=10.232 E(NCS )=0.000 E(NOE )=54.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-20735.881 grad(E)=0.377 E(BOND)=660.908 E(ANGL)=243.334 | | E(DIHE)=2830.022 E(IMPR)=54.935 E(VDW )=1715.845 E(ELEC)=-26306.037 | | E(HARM)=0.000 E(CDIH)=10.237 E(NCS )=0.000 E(NOE )=54.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-20736.060 grad(E)=0.512 E(BOND)=661.131 E(ANGL)=243.652 | | E(DIHE)=2830.036 E(IMPR)=54.887 E(VDW )=1716.537 E(ELEC)=-26307.415 | | E(HARM)=0.000 E(CDIH)=10.248 E(NCS )=0.000 E(NOE )=54.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-20736.803 grad(E)=0.621 E(BOND)=660.782 E(ANGL)=243.610 | | E(DIHE)=2829.846 E(IMPR)=55.118 E(VDW )=1717.735 E(ELEC)=-26308.917 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=54.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-20736.803 grad(E)=0.614 E(BOND)=660.784 E(ANGL)=243.609 | | E(DIHE)=2829.848 E(IMPR)=55.110 E(VDW )=1717.720 E(ELEC)=-26308.899 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=54.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-20737.409 grad(E)=0.658 E(BOND)=660.374 E(ANGL)=243.379 | | E(DIHE)=2829.817 E(IMPR)=55.130 E(VDW )=1718.822 E(ELEC)=-26309.905 | | E(HARM)=0.000 E(CDIH)=10.139 E(NCS )=0.000 E(NOE )=54.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-20737.431 grad(E)=0.547 E(BOND)=660.415 E(ANGL)=243.399 | | E(DIHE)=2829.821 E(IMPR)=55.055 E(VDW )=1718.649 E(ELEC)=-26309.750 | | E(HARM)=0.000 E(CDIH)=10.145 E(NCS )=0.000 E(NOE )=54.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-20738.054 grad(E)=0.479 E(BOND)=660.163 E(ANGL)=243.194 | | E(DIHE)=2829.858 E(IMPR)=54.987 E(VDW )=1719.344 E(ELEC)=-26310.623 | | E(HARM)=0.000 E(CDIH)=10.163 E(NCS )=0.000 E(NOE )=54.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-20738.097 grad(E)=0.615 E(BOND)=660.117 E(ANGL)=243.152 | | E(DIHE)=2829.871 E(IMPR)=55.058 E(VDW )=1719.586 E(ELEC)=-26310.921 | | E(HARM)=0.000 E(CDIH)=10.172 E(NCS )=0.000 E(NOE )=54.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-20738.601 grad(E)=0.670 E(BOND)=660.177 E(ANGL)=243.188 | | E(DIHE)=2829.909 E(IMPR)=55.067 E(VDW )=1720.457 E(ELEC)=-26312.593 | | E(HARM)=0.000 E(CDIH)=10.259 E(NCS )=0.000 E(NOE )=54.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-20738.633 grad(E)=0.525 E(BOND)=660.141 E(ANGL)=243.164 | | E(DIHE)=2829.901 E(IMPR)=54.981 E(VDW )=1720.284 E(ELEC)=-26312.266 | | E(HARM)=0.000 E(CDIH)=10.240 E(NCS )=0.000 E(NOE )=54.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-20739.190 grad(E)=0.361 E(BOND)=660.254 E(ANGL)=243.202 | | E(DIHE)=2829.915 E(IMPR)=54.888 E(VDW )=1720.764 E(ELEC)=-26313.464 | | E(HARM)=0.000 E(CDIH)=10.281 E(NCS )=0.000 E(NOE )=54.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-20739.315 grad(E)=0.492 E(BOND)=660.422 E(ANGL)=243.280 | | E(DIHE)=2829.927 E(IMPR)=54.964 E(VDW )=1721.129 E(ELEC)=-26314.359 | | E(HARM)=0.000 E(CDIH)=10.314 E(NCS )=0.000 E(NOE )=55.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-20739.996 grad(E)=0.494 E(BOND)=660.532 E(ANGL)=242.961 | | E(DIHE)=2829.873 E(IMPR)=55.083 E(VDW )=1721.882 E(ELEC)=-26315.693 | | E(HARM)=0.000 E(CDIH)=10.308 E(NCS )=0.000 E(NOE )=55.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-20740.010 grad(E)=0.568 E(BOND)=660.578 E(ANGL)=242.928 | | E(DIHE)=2829.865 E(IMPR)=55.148 E(VDW )=1722.006 E(ELEC)=-26315.906 | | E(HARM)=0.000 E(CDIH)=10.308 E(NCS )=0.000 E(NOE )=55.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-20740.343 grad(E)=0.872 E(BOND)=660.621 E(ANGL)=242.527 | | E(DIHE)=2829.859 E(IMPR)=55.436 E(VDW )=1722.909 E(ELEC)=-26317.084 | | E(HARM)=0.000 E(CDIH)=10.305 E(NCS )=0.000 E(NOE )=55.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-20740.467 grad(E)=0.540 E(BOND)=660.571 E(ANGL)=242.640 | | E(DIHE)=2829.860 E(IMPR)=55.166 E(VDW )=1722.597 E(ELEC)=-26316.683 | | E(HARM)=0.000 E(CDIH)=10.305 E(NCS )=0.000 E(NOE )=55.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-20741.058 grad(E)=0.359 E(BOND)=660.524 E(ANGL)=242.348 | | E(DIHE)=2829.914 E(IMPR)=55.079 E(VDW )=1723.104 E(ELEC)=-26317.423 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=55.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-20741.199 grad(E)=0.477 E(BOND)=660.602 E(ANGL)=242.186 | | E(DIHE)=2829.959 E(IMPR)=55.130 E(VDW )=1723.507 E(ELEC)=-26317.997 | | E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=55.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-20741.730 grad(E)=0.662 E(BOND)=660.871 E(ANGL)=242.373 | | E(DIHE)=2830.023 E(IMPR)=55.310 E(VDW )=1724.159 E(ELEC)=-26319.881 | | E(HARM)=0.000 E(CDIH)=10.398 E(NCS )=0.000 E(NOE )=55.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-20741.733 grad(E)=0.611 E(BOND)=660.842 E(ANGL)=242.352 | | E(DIHE)=2830.018 E(IMPR)=55.271 E(VDW )=1724.109 E(ELEC)=-26319.740 | | E(HARM)=0.000 E(CDIH)=10.395 E(NCS )=0.000 E(NOE )=55.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-20742.254 grad(E)=0.459 E(BOND)=661.188 E(ANGL)=242.782 | | E(DIHE)=2830.046 E(IMPR)=55.181 E(VDW )=1724.686 E(ELEC)=-26321.531 | | E(HARM)=0.000 E(CDIH)=10.416 E(NCS )=0.000 E(NOE )=54.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-20742.255 grad(E)=0.448 E(BOND)=661.177 E(ANGL)=242.769 | | E(DIHE)=2830.045 E(IMPR)=55.176 E(VDW )=1724.672 E(ELEC)=-26321.488 | | E(HARM)=0.000 E(CDIH)=10.415 E(NCS )=0.000 E(NOE )=54.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-20742.703 grad(E)=0.328 E(BOND)=661.007 E(ANGL)=242.787 | | E(DIHE)=2830.054 E(IMPR)=55.134 E(VDW )=1724.921 E(ELEC)=-26321.939 | | E(HARM)=0.000 E(CDIH)=10.376 E(NCS )=0.000 E(NOE )=54.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-20742.931 grad(E)=0.477 E(BOND)=660.905 E(ANGL)=242.906 | | E(DIHE)=2830.069 E(IMPR)=55.214 E(VDW )=1725.273 E(ELEC)=-26322.557 | | E(HARM)=0.000 E(CDIH)=10.328 E(NCS )=0.000 E(NOE )=54.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0004 ----------------------- | Etotal =-20743.316 grad(E)=0.777 E(BOND)=660.267 E(ANGL)=242.558 | | E(DIHE)=2830.096 E(IMPR)=55.549 E(VDW )=1725.838 E(ELEC)=-26322.840 | | E(HARM)=0.000 E(CDIH)=10.304 E(NCS )=0.000 E(NOE )=54.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-20743.404 grad(E)=0.525 E(BOND)=660.423 E(ANGL)=242.637 | | E(DIHE)=2830.087 E(IMPR)=55.315 E(VDW )=1725.665 E(ELEC)=-26322.757 | | E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=54.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-20743.943 grad(E)=0.418 E(BOND)=660.026 E(ANGL)=242.232 | | E(DIHE)=2830.179 E(IMPR)=55.349 E(VDW )=1726.028 E(ELEC)=-26323.006 | | E(HARM)=0.000 E(CDIH)=10.322 E(NCS )=0.000 E(NOE )=54.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-20743.954 grad(E)=0.479 E(BOND)=659.982 E(ANGL)=242.179 | | E(DIHE)=2830.195 E(IMPR)=55.393 E(VDW )=1726.089 E(ELEC)=-26323.046 | | E(HARM)=0.000 E(CDIH)=10.325 E(NCS )=0.000 E(NOE )=54.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-20744.391 grad(E)=0.568 E(BOND)=659.946 E(ANGL)=242.077 | | E(DIHE)=2830.239 E(IMPR)=55.596 E(VDW )=1726.412 E(ELEC)=-26323.965 | | E(HARM)=0.000 E(CDIH)=10.335 E(NCS )=0.000 E(NOE )=54.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-20744.392 grad(E)=0.538 E(BOND)=659.943 E(ANGL)=242.079 | | E(DIHE)=2830.237 E(IMPR)=55.570 E(VDW )=1726.395 E(ELEC)=-26323.918 | | E(HARM)=0.000 E(CDIH)=10.334 E(NCS )=0.000 E(NOE )=54.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-20744.863 grad(E)=0.439 E(BOND)=660.038 E(ANGL)=242.222 | | E(DIHE)=2830.218 E(IMPR)=55.630 E(VDW )=1726.733 E(ELEC)=-26325.042 | | E(HARM)=0.000 E(CDIH)=10.327 E(NCS )=0.000 E(NOE )=55.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-20744.866 grad(E)=0.472 E(BOND)=660.054 E(ANGL)=242.239 | | E(DIHE)=2830.217 E(IMPR)=55.656 E(VDW )=1726.761 E(ELEC)=-26325.134 | | E(HARM)=0.000 E(CDIH)=10.327 E(NCS )=0.000 E(NOE )=55.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-20745.346 grad(E)=0.341 E(BOND)=659.943 E(ANGL)=242.327 | | E(DIHE)=2830.249 E(IMPR)=55.487 E(VDW )=1727.040 E(ELEC)=-26325.740 | | E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=55.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-20745.399 grad(E)=0.446 E(BOND)=659.937 E(ANGL)=242.396 | | E(DIHE)=2830.265 E(IMPR)=55.495 E(VDW )=1727.171 E(ELEC)=-26326.018 | | E(HARM)=0.000 E(CDIH)=10.304 E(NCS )=0.000 E(NOE )=55.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-20745.839 grad(E)=0.555 E(BOND)=659.512 E(ANGL)=242.159 | | E(DIHE)=2830.300 E(IMPR)=55.461 E(VDW )=1727.530 E(ELEC)=-26326.145 | | E(HARM)=0.000 E(CDIH)=10.299 E(NCS )=0.000 E(NOE )=55.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-20745.843 grad(E)=0.510 E(BOND)=659.537 E(ANGL)=242.172 | | E(DIHE)=2830.297 E(IMPR)=55.442 E(VDW )=1727.501 E(ELEC)=-26326.135 | | E(HARM)=0.000 E(CDIH)=10.299 E(NCS )=0.000 E(NOE )=55.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-20746.246 grad(E)=0.449 E(BOND)=659.339 E(ANGL)=241.939 | | E(DIHE)=2830.279 E(IMPR)=55.463 E(VDW )=1727.745 E(ELEC)=-26326.321 | | E(HARM)=0.000 E(CDIH)=10.304 E(NCS )=0.000 E(NOE )=55.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-20746.249 grad(E)=0.411 E(BOND)=659.347 E(ANGL)=241.953 | | E(DIHE)=2830.280 E(IMPR)=55.439 E(VDW )=1727.724 E(ELEC)=-26326.306 | | E(HARM)=0.000 E(CDIH)=10.304 E(NCS )=0.000 E(NOE )=55.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-20746.657 grad(E)=0.291 E(BOND)=659.497 E(ANGL)=242.016 | | E(DIHE)=2830.325 E(IMPR)=55.360 E(VDW )=1727.796 E(ELEC)=-26326.903 | | E(HARM)=0.000 E(CDIH)=10.289 E(NCS )=0.000 E(NOE )=54.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-20746.812 grad(E)=0.411 E(BOND)=659.763 E(ANGL)=242.155 | | E(DIHE)=2830.378 E(IMPR)=55.381 E(VDW )=1727.882 E(ELEC)=-26327.558 | | E(HARM)=0.000 E(CDIH)=10.278 E(NCS )=0.000 E(NOE )=54.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0004 ----------------------- | Etotal =-20747.165 grad(E)=0.733 E(BOND)=660.472 E(ANGL)=242.500 | | E(DIHE)=2830.318 E(IMPR)=55.594 E(VDW )=1727.978 E(ELEC)=-26329.041 | | E(HARM)=0.000 E(CDIH)=10.239 E(NCS )=0.000 E(NOE )=54.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-20747.222 grad(E)=0.522 E(BOND)=660.245 E(ANGL)=242.385 | | E(DIHE)=2830.333 E(IMPR)=55.444 E(VDW )=1727.949 E(ELEC)=-26328.639 | | E(HARM)=0.000 E(CDIH)=10.249 E(NCS )=0.000 E(NOE )=54.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-20747.599 grad(E)=0.452 E(BOND)=660.649 E(ANGL)=242.463 | | E(DIHE)=2830.287 E(IMPR)=55.494 E(VDW )=1727.959 E(ELEC)=-26329.388 | | E(HARM)=0.000 E(CDIH)=10.240 E(NCS )=0.000 E(NOE )=54.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-20747.601 grad(E)=0.417 E(BOND)=660.612 E(ANGL)=242.453 | | E(DIHE)=2830.290 E(IMPR)=55.472 E(VDW )=1727.958 E(ELEC)=-26329.332 | | E(HARM)=0.000 E(CDIH)=10.241 E(NCS )=0.000 E(NOE )=54.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-20747.963 grad(E)=0.305 E(BOND)=660.468 E(ANGL)=242.315 | | E(DIHE)=2830.337 E(IMPR)=55.409 E(VDW )=1727.912 E(ELEC)=-26329.305 | | E(HARM)=0.000 E(CDIH)=10.264 E(NCS )=0.000 E(NOE )=54.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-20748.062 grad(E)=0.439 E(BOND)=660.400 E(ANGL)=242.234 | | E(DIHE)=2830.379 E(IMPR)=55.461 E(VDW )=1727.877 E(ELEC)=-26329.279 | | E(HARM)=0.000 E(CDIH)=10.286 E(NCS )=0.000 E(NOE )=54.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-20748.329 grad(E)=0.691 E(BOND)=660.104 E(ANGL)=242.065 | | E(DIHE)=2830.449 E(IMPR)=55.618 E(VDW )=1727.798 E(ELEC)=-26329.147 | | E(HARM)=0.000 E(CDIH)=10.323 E(NCS )=0.000 E(NOE )=54.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-20748.386 grad(E)=0.469 E(BOND)=660.167 E(ANGL)=242.100 | | E(DIHE)=2830.428 E(IMPR)=55.479 E(VDW )=1727.820 E(ELEC)=-26329.187 | | E(HARM)=0.000 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=54.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-20748.780 grad(E)=0.325 E(BOND)=660.048 E(ANGL)=242.050 | | E(DIHE)=2830.460 E(IMPR)=55.445 E(VDW )=1727.773 E(ELEC)=-26329.300 | | E(HARM)=0.000 E(CDIH)=10.319 E(NCS )=0.000 E(NOE )=54.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-20748.800 grad(E)=0.392 E(BOND)=660.037 E(ANGL)=242.050 | | E(DIHE)=2830.470 E(IMPR)=55.485 E(VDW )=1727.762 E(ELEC)=-26329.330 | | E(HARM)=0.000 E(CDIH)=10.322 E(NCS )=0.000 E(NOE )=54.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-20749.196 grad(E)=0.304 E(BOND)=660.053 E(ANGL)=242.147 | | E(DIHE)=2830.482 E(IMPR)=55.449 E(VDW )=1727.700 E(ELEC)=-26329.730 | | E(HARM)=0.000 E(CDIH)=10.322 E(NCS )=0.000 E(NOE )=54.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-20749.257 grad(E)=0.421 E(BOND)=660.112 E(ANGL)=242.236 | | E(DIHE)=2830.491 E(IMPR)=55.503 E(VDW )=1727.669 E(ELEC)=-26329.957 | | E(HARM)=0.000 E(CDIH)=10.323 E(NCS )=0.000 E(NOE )=54.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-20749.433 grad(E)=0.723 E(BOND)=660.057 E(ANGL)=242.087 | | E(DIHE)=2830.483 E(IMPR)=55.884 E(VDW )=1727.544 E(ELEC)=-26330.234 | | E(HARM)=0.000 E(CDIH)=10.383 E(NCS )=0.000 E(NOE )=54.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-20749.540 grad(E)=0.420 E(BOND)=660.050 E(ANGL)=242.125 | | E(DIHE)=2830.485 E(IMPR)=55.616 E(VDW )=1727.589 E(ELEC)=-26330.130 | | E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=54.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-20749.896 grad(E)=0.326 E(BOND)=659.831 E(ANGL)=241.767 | | E(DIHE)=2830.566 E(IMPR)=55.667 E(VDW )=1727.464 E(ELEC)=-26329.980 | | E(HARM)=0.000 E(CDIH)=10.412 E(NCS )=0.000 E(NOE )=54.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-20749.921 grad(E)=0.415 E(BOND)=659.783 E(ANGL)=241.661 | | E(DIHE)=2830.595 E(IMPR)=55.734 E(VDW )=1727.422 E(ELEC)=-26329.926 | | E(HARM)=0.000 E(CDIH)=10.431 E(NCS )=0.000 E(NOE )=54.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-20750.168 grad(E)=0.573 E(BOND)=659.641 E(ANGL)=241.370 | | E(DIHE)=2830.715 E(IMPR)=55.745 E(VDW )=1727.266 E(ELEC)=-26329.750 | | E(HARM)=0.000 E(CDIH)=10.443 E(NCS )=0.000 E(NOE )=54.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-20750.198 grad(E)=0.420 E(BOND)=659.662 E(ANGL)=241.433 | | E(DIHE)=2830.685 E(IMPR)=55.678 E(VDW )=1727.304 E(ELEC)=-26329.794 | | E(HARM)=0.000 E(CDIH)=10.440 E(NCS )=0.000 E(NOE )=54.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-20750.572 grad(E)=0.274 E(BOND)=659.719 E(ANGL)=241.450 | | E(DIHE)=2830.699 E(IMPR)=55.546 E(VDW )=1727.187 E(ELEC)=-26329.992 | | E(HARM)=0.000 E(CDIH)=10.403 E(NCS )=0.000 E(NOE )=54.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-20750.626 grad(E)=0.356 E(BOND)=659.799 E(ANGL)=241.492 | | E(DIHE)=2830.708 E(IMPR)=55.536 E(VDW )=1727.126 E(ELEC)=-26330.099 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.877 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.384 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.244 E(NOE)= 2.976 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.240 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.280 E(NOE)= 3.909 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.204 E(NOE)= 2.072 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.383 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.213 E(NOE)= 2.274 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 5 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 5 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.990 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.130 E(NOE)= 0.844 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.987 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.127 E(NOE)= 0.809 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.877 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.412 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.172 E(NOE)= 1.475 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.604 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.154 E(NOE)= 1.184 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.384 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.244 E(NOE)= 2.976 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.219 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.109 E(NOE)= 0.596 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.567 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.117 E(NOE)= 0.683 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.629 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.109 E(NOE)= 0.593 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.464 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.164 E(NOE)= 1.339 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.833 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.133 E(NOE)= 0.887 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.240 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.280 E(NOE)= 3.909 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.204 E(NOE)= 2.072 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.711 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.161 E(NOE)= 1.293 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.883 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.123 E(NOE)= 0.755 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.383 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.213 E(NOE)= 2.274 ========== spectrum 1 restraint 225 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HG2 R= 3.475 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.115 E(NOE)= 0.658 ========== spectrum 1 restraint 256 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD1 R= 4.671 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.934 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.164 E(NOE)= 1.346 ========== spectrum 1 restraint 286 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HG1 R= 3.937 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.147 E(NOE)= 1.086 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.661 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.121 E(NOE)= 0.727 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.530 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.110 E(NOE)= 0.602 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.509 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.149 E(NOE)= 1.113 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.551 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.131 E(NOE)= 0.852 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.174 E(NOE)= 1.511 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.483 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.183 E(NOE)= 1.670 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.581 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.131 E(NOE)= 0.854 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.616 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.136 E(NOE)= 0.927 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.378 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.168 E(NOE)= 1.405 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.370 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.200 E(NOE)= 1.990 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.527 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.107 E(NOE)= 0.574 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.773 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.123 E(NOE)= 0.762 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.219 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.179 E(NOE)= 1.597 ========== spectrum 1 restraint 1390 ========== set-i-atoms 104 LEU HB1 104 LEU HB2 set-j-atoms 122 HIS HD2 R= 5.620 NOE= 0.00 (- 0.00/+ 5.51) Delta= -0.110 E(NOE)= 0.609 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 34 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 34 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 34.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.272308E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 45 PHE N 45 PHE CA 45 PHE C 46 THR N Dihedral= 112.837 Energy= 0.012 C= 1.000 Equil= 132.000 Delta= 6.163 Range= 13.000 Exponent= 2 ======================================== 45 PHE C 46 THR N 46 THR CA 46 THR C Dihedral= -161.328 Energy= 0.012 C= 1.000 Equil= -139.000 Delta= 6.328 Range= 16.000 Exponent= 2 ======================================== 110 ALA N 110 ALA CA 110 ALA C 111 LYS N Dihedral= 106.011 Energy= 0.011 C= 1.000 Equil= 132.000 Delta= 5.989 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 3 RMS deviation= 0.960 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.959883 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 3.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 9 CA | 9 CB ) 1.582 1.530 0.052 0.664 250.000 ( 17 CA | 17 C ) 1.474 1.525 -0.051 0.644 250.000 ( 17 C | 18 N ) 1.265 1.329 -0.064 1.009 250.000 ( 21 N | 21 CA ) 1.404 1.458 -0.054 0.717 250.000 ( 39 N | 39 CA ) 1.404 1.458 -0.054 0.723 250.000 ( 39 C | 40 N ) 1.262 1.329 -0.067 1.117 250.000 ( 80 N | 80 CA ) 1.400 1.458 -0.058 0.855 250.000 ( 95 C | 96 N ) 1.277 1.329 -0.052 0.663 250.000 ( 97 N | 97 CA ) 1.402 1.458 -0.056 0.773 250.000 ( 111 N | 111 CA ) 1.397 1.458 -0.061 0.928 250.000 ( 121 N | 121 CA ) 1.399 1.458 -0.059 0.857 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 11 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187249E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 11.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 CD2 | 8 NE2 | 8 HE2 ) 120.440 125.505 -5.065 0.391 50.000 ( 8 HE2 | 8 NE2 | 8 CE1 ) 119.070 125.190 -6.120 0.570 50.000 ( 25 HN | 25 N | 25 CA ) 112.497 119.237 -6.740 0.692 50.000 ( 30 HN | 30 N | 30 CA ) 113.589 119.237 -5.648 0.486 50.000 ( 31 HN | 31 N | 31 CA ) 113.284 119.237 -5.952 0.540 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.131 109.283 -6.152 0.577 50.000 ( 30 C | 31 N | 31 HN ) 125.469 119.249 6.220 0.589 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.170 108.693 5.477 0.457 50.000 ( 94 CA | 94 CB | 94 HB ) 103.089 108.278 -5.189 0.410 50.000 ( 97 HN | 97 N | 97 CA ) 113.804 119.237 -5.433 0.450 50.000 ( 100 N | 100 CA | 100 HA ) 101.147 108.051 -6.904 0.726 50.000 ( 100 HA | 100 CA | 100 C ) 114.585 108.991 5.593 0.476 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.749 109.283 -6.534 0.650 50.000 ( 115 C | 116 N | 116 HN ) 114.035 119.249 -5.214 0.414 50.000 ( 121 HN | 121 N | 121 CA ) 111.918 119.237 -7.319 0.816 50.000 ( 121 CA | 121 CB | 121 HB2 ) 101.493 109.283 -7.790 0.924 50.000 ( 120 C | 121 N | 121 HN ) 124.786 119.249 5.537 0.467 50.000 ( 123 HN | 123 N | 123 CA ) 112.558 119.237 -6.679 0.679 50.000 ( 123 CA | 123 CB | 123 HB1 ) 104.271 109.283 -5.012 0.383 50.000 ( 123 CB | 123 CG | 123 HG ) 100.753 109.249 -8.496 1.099 50.000 ( 122 C | 123 N | 123 HN ) 125.347 119.249 6.098 0.566 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.077 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07670 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) 174.435 180.000 5.565 0.943 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -174.733 180.000 -5.267 0.845 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) 172.758 180.000 7.242 1.598 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.912 180.000 5.088 0.789 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) 174.475 180.000 5.525 0.930 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 174.644 180.000 5.356 0.874 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.867 180.000 5.133 0.803 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.107 180.000 -5.893 1.058 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.706 180.000 5.294 0.854 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 174.555 180.000 5.445 0.903 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.160 180.000 5.840 1.039 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.661 180.000 -5.339 0.868 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 174.188 180.000 5.812 1.029 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 171.343 180.000 8.657 2.283 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -173.702 180.000 -6.298 1.208 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.149 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.14888 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3711 atoms have been selected out of 5671 SELRPN: 3711 atoms have been selected out of 5671 SELRPN: 3711 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1960 atoms have been selected out of 5671 SELRPN: 1960 atoms have been selected out of 5671 SELRPN: 1960 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5671 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11133 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20916.687 grad(E)=2.643 E(BOND)=659.799 E(ANGL)=128.891 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1727.126 E(ELEC)=-26330.099 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4679 ----------------------- | Etotal =5805.395 grad(E)=115.123 E(BOND)=10178.308 E(ANGL)=17384.424 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=2434.161 E(ELEC)=-27089.094 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0009 ----------------------- | Etotal =-20916.781 grad(E)=2.647 E(BOND)=660.746 E(ANGL)=129.440 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1727.085 E(ELEC)=-26331.647 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20916.942 grad(E)=2.645 E(BOND)=660.854 E(ANGL)=129.257 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1726.939 E(ELEC)=-26331.587 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0009 ----------------------- | Etotal =-20917.127 grad(E)=2.651 E(BOND)=661.303 E(ANGL)=128.829 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1726.568 E(ELEC)=-26331.423 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-20917.649 grad(E)=2.645 E(BOND)=661.293 E(ANGL)=128.563 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1725.977 E(ELEC)=-26331.077 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-20917.834 grad(E)=2.648 E(BOND)=661.513 E(ANGL)=128.329 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1725.434 E(ELEC)=-26330.705 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0015 ----------------------- | Etotal =-20917.562 grad(E)=2.716 E(BOND)=663.993 E(ANGL)=132.729 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1724.655 E(ELEC)=-26336.534 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-20918.052 grad(E)=2.650 E(BOND)=662.396 E(ANGL)=129.894 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1725.103 E(ELEC)=-26333.041 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-20918.267 grad(E)=2.642 E(BOND)=659.701 E(ANGL)=128.933 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1724.606 E(ELEC)=-26329.102 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-20918.267 grad(E)=2.642 E(BOND)=659.748 E(ANGL)=128.949 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1724.615 E(ELEC)=-26329.174 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-20918.369 grad(E)=2.642 E(BOND)=659.605 E(ANGL)=128.901 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1724.456 E(ELEC)=-26328.926 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0046 ----------------------- | Etotal =-20918.907 grad(E)=2.653 E(BOND)=658.513 E(ANGL)=128.546 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1723.099 E(ELEC)=-26326.662 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0013 ----------------------- | Etotal =-20918.937 grad(E)=2.661 E(BOND)=658.261 E(ANGL)=128.467 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1722.723 E(ELEC)=-26325.983 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-20919.087 grad(E)=2.681 E(BOND)=661.054 E(ANGL)=130.633 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1721.093 E(ELEC)=-26329.462 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-20919.314 grad(E)=2.649 E(BOND)=659.761 E(ANGL)=129.510 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1721.775 E(ELEC)=-26327.956 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-20919.515 grad(E)=2.641 E(BOND)=659.704 E(ANGL)=129.049 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1721.282 E(ELEC)=-26327.145 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-20919.524 grad(E)=2.642 E(BOND)=659.721 E(ANGL)=128.940 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1721.160 E(ELEC)=-26326.939 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-20919.600 grad(E)=2.642 E(BOND)=660.047 E(ANGL)=128.905 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1721.000 E(ELEC)=-26327.147 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0045 ----------------------- | Etotal =-20919.966 grad(E)=2.660 E(BOND)=663.113 E(ANGL)=128.742 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1719.595 E(ELEC)=-26329.011 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-20920.451 grad(E)=2.644 E(BOND)=665.461 E(ANGL)=128.597 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1718.045 E(ELEC)=-26330.150 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-20920.475 grad(E)=2.647 E(BOND)=666.137 E(ANGL)=128.611 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1717.638 E(ELEC)=-26330.456 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-20920.689 grad(E)=2.643 E(BOND)=663.541 E(ANGL)=128.388 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1716.733 E(ELEC)=-26326.946 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-20920.733 grad(E)=2.645 E(BOND)=661.785 E(ANGL)=128.256 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1716.109 E(ELEC)=-26324.479 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-20920.774 grad(E)=2.655 E(BOND)=658.602 E(ANGL)=130.270 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1715.474 E(ELEC)=-26322.716 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0004 ----------------------- | Etotal =-20920.834 grad(E)=2.644 E(BOND)=659.963 E(ANGL)=129.343 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1715.749 E(ELEC)=-26323.484 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-20920.951 grad(E)=2.642 E(BOND)=657.241 E(ANGL)=129.330 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1715.479 E(ELEC)=-26320.595 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0003 ----------------------- | Etotal =-20920.971 grad(E)=2.644 E(BOND)=655.606 E(ANGL)=129.339 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1715.315 E(ELEC)=-26318.826 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0008 ----------------------- | Etotal =-20921.201 grad(E)=2.643 E(BOND)=655.802 E(ANGL)=129.026 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1714.553 E(ELEC)=-26318.177 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0019 ----------------------- | Etotal =-20921.436 grad(E)=2.654 E(BOND)=656.472 E(ANGL)=128.332 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1712.723 E(ELEC)=-26316.558 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0007 ----------------------- | Etotal =-20921.812 grad(E)=2.653 E(BOND)=661.074 E(ANGL)=130.357 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1711.395 E(ELEC)=-26322.234 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-20921.827 grad(E)=2.649 E(BOND)=660.306 E(ANGL)=130.001 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1711.599 E(ELEC)=-26321.328 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-20921.852 grad(E)=2.653 E(BOND)=658.420 E(ANGL)=127.841 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1711.247 E(ELEC)=-26316.956 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0003 ----------------------- | Etotal =-20921.953 grad(E)=2.642 E(BOND)=659.269 E(ANGL)=128.799 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1711.406 E(ELEC)=-26319.022 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-20921.999 grad(E)=2.642 E(BOND)=659.494 E(ANGL)=128.750 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1711.298 E(ELEC)=-26319.136 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0029 ----------------------- | Etotal =-20922.325 grad(E)=2.643 E(BOND)=661.563 E(ANGL)=128.328 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1710.337 E(ELEC)=-26320.148 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0046 ----------------------- | Etotal =-20922.521 grad(E)=2.654 E(BOND)=665.018 E(ANGL)=127.722 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1708.857 E(ELEC)=-26321.713 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0009 ----------------------- | Etotal =-20922.247 grad(E)=2.710 E(BOND)=668.516 E(ANGL)=130.750 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1706.461 E(ELEC)=-26325.569 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-20922.750 grad(E)=2.647 E(BOND)=666.344 E(ANGL)=128.722 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1707.872 E(ELEC)=-26323.284 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-20922.908 grad(E)=2.643 E(BOND)=663.275 E(ANGL)=128.674 | | E(DIHE)=2830.708 E(IMPR)=2.075 E(VDW )=1707.393 E(ELEC)=-26319.844 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (refx=x) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5671 SELRPN: 0 atoms have been selected out of 5671 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17013 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14759 exclusions, 5050 interactions(1-4) and 9709 GB exclusions NBONDS: found 772557 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-23187.475 grad(E)=2.463 E(BOND)=663.275 E(ANGL)=128.674 | | E(DIHE)=566.142 E(IMPR)=2.075 E(VDW )=1707.393 E(ELEC)=-26319.844 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23196.678 grad(E)=2.109 E(BOND)=659.043 E(ANGL)=128.933 | | E(DIHE)=566.358 E(IMPR)=2.170 E(VDW )=1705.918 E(ELEC)=-26322.442 | | E(HARM)=0.009 E(CDIH)=9.102 E(NCS )=0.000 E(NOE )=54.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23219.552 grad(E)=2.452 E(BOND)=652.140 E(ANGL)=136.357 | | E(DIHE)=567.651 E(IMPR)=2.866 E(VDW )=1698.501 E(ELEC)=-26336.135 | | E(HARM)=0.364 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=53.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23251.549 grad(E)=1.892 E(BOND)=643.263 E(ANGL)=153.699 | | E(DIHE)=567.995 E(IMPR)=4.886 E(VDW )=1688.558 E(ELEC)=-26364.172 | | E(HARM)=1.615 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=47.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-23251.556 grad(E)=1.924 E(BOND)=643.454 E(ANGL)=154.051 | | E(DIHE)=568.001 E(IMPR)=4.924 E(VDW )=1688.421 E(ELEC)=-26364.591 | | E(HARM)=1.642 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=47.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23277.531 grad(E)=1.583 E(BOND)=638.631 E(ANGL)=158.600 | | E(DIHE)=568.922 E(IMPR)=7.386 E(VDW )=1678.064 E(ELEC)=-26379.574 | | E(HARM)=3.073 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=43.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-23282.207 grad(E)=2.237 E(BOND)=642.445 E(ANGL)=164.491 | | E(DIHE)=569.614 E(IMPR)=9.387 E(VDW )=1672.003 E(ELEC)=-26389.203 | | E(HARM)=4.395 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=41.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-23296.624 grad(E)=2.529 E(BOND)=652.521 E(ANGL)=173.776 | | E(DIHE)=571.003 E(IMPR)=15.892 E(VDW )=1655.376 E(ELEC)=-26415.793 | | E(HARM)=8.909 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=37.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-23302.424 grad(E)=1.540 E(BOND)=641.434 E(ANGL)=168.891 | | E(DIHE)=570.473 E(IMPR)=13.389 E(VDW )=1660.771 E(ELEC)=-26406.590 | | E(HARM)=7.076 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=38.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23315.688 grad(E)=1.192 E(BOND)=641.021 E(ANGL)=166.183 | | E(DIHE)=570.460 E(IMPR)=15.046 E(VDW )=1657.043 E(ELEC)=-26414.224 | | E(HARM)=8.202 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=37.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-23318.235 grad(E)=1.634 E(BOND)=644.638 E(ANGL)=165.850 | | E(DIHE)=570.474 E(IMPR)=16.266 E(VDW )=1654.698 E(ELEC)=-26419.369 | | E(HARM)=9.103 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=37.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-23326.445 grad(E)=2.005 E(BOND)=648.949 E(ANGL)=166.250 | | E(DIHE)=570.785 E(IMPR)=19.352 E(VDW )=1651.848 E(ELEC)=-26435.053 | | E(HARM)=11.628 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=35.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-23328.898 grad(E)=1.282 E(BOND)=644.081 E(ANGL)=165.014 | | E(DIHE)=570.673 E(IMPR)=18.289 E(VDW )=1652.671 E(ELEC)=-26429.947 | | E(HARM)=10.712 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=36.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-23338.115 grad(E)=1.013 E(BOND)=641.650 E(ANGL)=165.150 | | E(DIHE)=570.629 E(IMPR)=19.416 E(VDW )=1652.422 E(ELEC)=-26437.785 | | E(HARM)=11.849 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=35.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-23339.945 grad(E)=1.405 E(BOND)=642.788 E(ANGL)=166.222 | | E(DIHE)=570.610 E(IMPR)=20.245 E(VDW )=1652.376 E(ELEC)=-26443.178 | | E(HARM)=12.738 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=35.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-23348.756 grad(E)=1.383 E(BOND)=638.820 E(ANGL)=167.474 | | E(DIHE)=570.683 E(IMPR)=22.284 E(VDW )=1653.000 E(ELEC)=-26455.256 | | E(HARM)=15.330 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=34.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-23349.152 grad(E)=1.129 E(BOND)=638.200 E(ANGL)=166.894 | | E(DIHE)=570.667 E(IMPR)=21.914 E(VDW )=1652.844 E(ELEC)=-26453.181 | | E(HARM)=14.841 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=34.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-23357.179 grad(E)=0.886 E(BOND)=634.866 E(ANGL)=166.421 | | E(DIHE)=570.807 E(IMPR)=22.916 E(VDW )=1652.595 E(ELEC)=-26459.449 | | E(HARM)=16.415 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=34.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-23358.419 grad(E)=1.217 E(BOND)=635.088 E(ANGL)=166.914 | | E(DIHE)=570.897 E(IMPR)=23.526 E(VDW )=1652.540 E(ELEC)=-26463.062 | | E(HARM)=17.416 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=34.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-23365.082 grad(E)=1.449 E(BOND)=637.748 E(ANGL)=168.916 | | E(DIHE)=571.405 E(IMPR)=25.446 E(VDW )=1649.561 E(ELEC)=-26476.664 | | E(HARM)=20.657 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=34.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-23365.650 grad(E)=1.103 E(BOND)=635.713 E(ANGL)=168.120 | | E(DIHE)=571.287 E(IMPR)=25.008 E(VDW )=1650.171 E(ELEC)=-26473.678 | | E(HARM)=19.897 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=34.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-23373.635 grad(E)=0.874 E(BOND)=635.118 E(ANGL)=170.998 | | E(DIHE)=571.507 E(IMPR)=26.260 E(VDW )=1646.946 E(ELEC)=-26483.805 | | E(HARM)=22.250 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=34.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-23374.785 grad(E)=1.198 E(BOND)=636.669 E(ANGL)=173.352 | | E(DIHE)=571.638 E(IMPR)=26.990 E(VDW )=1645.273 E(ELEC)=-26489.387 | | E(HARM)=23.666 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=33.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-23382.013 grad(E)=1.364 E(BOND)=637.790 E(ANGL)=176.905 | | E(DIHE)=572.126 E(IMPR)=28.799 E(VDW )=1640.164 E(ELEC)=-26502.280 | | E(HARM)=27.842 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=33.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-23382.350 grad(E)=1.118 E(BOND)=636.525 E(ANGL)=175.976 | | E(DIHE)=572.037 E(IMPR)=28.468 E(VDW )=1641.007 E(ELEC)=-26500.032 | | E(HARM)=27.062 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=33.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-23388.473 grad(E)=1.039 E(BOND)=636.561 E(ANGL)=177.587 | | E(DIHE)=572.673 E(IMPR)=29.691 E(VDW )=1637.239 E(ELEC)=-26508.772 | | E(HARM)=30.188 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=33.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-23388.517 grad(E)=0.957 E(BOND)=636.206 E(ANGL)=177.358 | | E(DIHE)=572.622 E(IMPR)=29.591 E(VDW )=1637.519 E(ELEC)=-26508.091 | | E(HARM)=29.930 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=33.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-23393.731 grad(E)=0.775 E(BOND)=633.809 E(ANGL)=179.565 | | E(DIHE)=573.018 E(IMPR)=30.399 E(VDW )=1635.885 E(ELEC)=-26514.705 | | E(HARM)=32.161 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=33.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-23393.844 grad(E)=0.890 E(BOND)=633.922 E(ANGL)=180.098 | | E(DIHE)=573.088 E(IMPR)=30.545 E(VDW )=1635.621 E(ELEC)=-26515.842 | | E(HARM)=32.565 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=33.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-23398.068 grad(E)=0.910 E(BOND)=631.316 E(ANGL)=182.603 | | E(DIHE)=573.565 E(IMPR)=31.236 E(VDW )=1634.962 E(ELEC)=-26522.292 | | E(HARM)=34.852 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=33.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-23398.091 grad(E)=0.848 E(BOND)=631.282 E(ANGL)=182.369 | | E(DIHE)=573.531 E(IMPR)=31.186 E(VDW )=1635.001 E(ELEC)=-26521.849 | | E(HARM)=34.687 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=33.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-23402.087 grad(E)=0.720 E(BOND)=630.585 E(ANGL)=183.645 | | E(DIHE)=573.886 E(IMPR)=31.648 E(VDW )=1634.608 E(ELEC)=-26528.410 | | E(HARM)=36.498 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=32.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-23402.103 grad(E)=0.763 E(BOND)=630.697 E(ANGL)=183.790 | | E(DIHE)=573.911 E(IMPR)=31.681 E(VDW )=1634.587 E(ELEC)=-26528.852 | | E(HARM)=36.627 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=32.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-23405.604 grad(E)=0.744 E(BOND)=631.729 E(ANGL)=183.572 | | E(DIHE)=574.194 E(IMPR)=32.049 E(VDW )=1633.977 E(ELEC)=-26534.523 | | E(HARM)=38.113 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=32.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-23405.619 grad(E)=0.791 E(BOND)=631.945 E(ANGL)=183.604 | | E(DIHE)=574.214 E(IMPR)=32.076 E(VDW )=1633.941 E(ELEC)=-26534.909 | | E(HARM)=38.220 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=32.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-23408.748 grad(E)=0.795 E(BOND)=632.813 E(ANGL)=184.455 | | E(DIHE)=574.527 E(IMPR)=32.584 E(VDW )=1632.878 E(ELEC)=-26540.997 | | E(HARM)=39.876 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=31.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-23408.786 grad(E)=0.715 E(BOND)=632.509 E(ANGL)=184.302 | | E(DIHE)=574.495 E(IMPR)=32.531 E(VDW )=1632.975 E(ELEC)=-26540.399 | | E(HARM)=39.705 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=31.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-23411.872 grad(E)=0.641 E(BOND)=632.429 E(ANGL)=184.826 | | E(DIHE)=574.688 E(IMPR)=32.934 E(VDW )=1632.066 E(ELEC)=-26544.327 | | E(HARM)=40.883 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=31.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-23412.015 grad(E)=0.784 E(BOND)=632.799 E(ANGL)=185.107 | | E(DIHE)=574.741 E(IMPR)=33.049 E(VDW )=1631.841 E(ELEC)=-26545.374 | | E(HARM)=41.216 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=31.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-23414.776 grad(E)=0.750 E(BOND)=632.429 E(ANGL)=185.417 | | E(DIHE)=575.120 E(IMPR)=33.411 E(VDW )=1630.574 E(ELEC)=-26548.636 | | E(HARM)=42.608 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=31.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17013 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-23457.384 grad(E)=0.818 E(BOND)=632.429 E(ANGL)=185.417 | | E(DIHE)=575.120 E(IMPR)=33.411 E(VDW )=1630.574 E(ELEC)=-26548.636 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=31.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0009 ----------------------- | Etotal =-23455.830 grad(E)=1.818 E(BOND)=633.960 E(ANGL)=190.075 | | E(DIHE)=575.384 E(IMPR)=34.428 E(VDW )=1629.175 E(ELEC)=-26553.595 | | E(HARM)=0.066 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=31.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-23459.561 grad(E)=0.634 E(BOND)=630.802 E(ANGL)=187.098 | | E(DIHE)=575.228 E(IMPR)=33.847 E(VDW )=1629.953 E(ELEC)=-26550.786 | | E(HARM)=0.012 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=31.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-23461.480 grad(E)=0.442 E(BOND)=629.712 E(ANGL)=188.559 | | E(DIHE)=575.382 E(IMPR)=34.513 E(VDW )=1629.471 E(ELEC)=-26553.337 | | E(HARM)=0.042 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=31.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-23462.024 grad(E)=0.612 E(BOND)=629.309 E(ANGL)=190.147 | | E(DIHE)=575.521 E(IMPR)=35.118 E(VDW )=1629.062 E(ELEC)=-26555.608 | | E(HARM)=0.089 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=31.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-23464.419 grad(E)=0.683 E(BOND)=628.178 E(ANGL)=193.970 | | E(DIHE)=575.760 E(IMPR)=36.782 E(VDW )=1627.651 E(ELEC)=-26560.491 | | E(HARM)=0.252 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=30.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-23464.424 grad(E)=0.714 E(BOND)=628.176 E(ANGL)=194.172 | | E(DIHE)=575.771 E(IMPR)=36.861 E(VDW )=1627.588 E(ELEC)=-26560.718 | | E(HARM)=0.263 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=30.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-23467.308 grad(E)=0.577 E(BOND)=627.173 E(ANGL)=198.501 | | E(DIHE)=576.271 E(IMPR)=38.933 E(VDW )=1624.980 E(ELEC)=-26566.938 | | E(HARM)=0.577 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=30.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-23467.426 grad(E)=0.694 E(BOND)=627.272 E(ANGL)=199.706 | | E(DIHE)=576.398 E(IMPR)=39.457 E(VDW )=1624.360 E(ELEC)=-26568.477 | | E(HARM)=0.680 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=30.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-23470.328 grad(E)=0.679 E(BOND)=628.300 E(ANGL)=203.981 | | E(DIHE)=576.703 E(IMPR)=41.851 E(VDW )=1621.041 E(ELEC)=-26576.446 | | E(HARM)=1.283 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=30.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-23470.330 grad(E)=0.699 E(BOND)=628.385 E(ANGL)=204.131 | | E(DIHE)=576.713 E(IMPR)=41.927 E(VDW )=1620.942 E(ELEC)=-26576.694 | | E(HARM)=1.306 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=30.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-23472.729 grad(E)=0.759 E(BOND)=629.987 E(ANGL)=206.981 | | E(DIHE)=577.141 E(IMPR)=44.126 E(VDW )=1618.235 E(ELEC)=-26584.292 | | E(HARM)=2.149 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=30.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-23472.801 grad(E)=0.640 E(BOND)=629.526 E(ANGL)=206.482 | | E(DIHE)=577.077 E(IMPR)=43.798 E(VDW )=1618.618 E(ELEC)=-26583.179 | | E(HARM)=2.008 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=30.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-23475.329 grad(E)=0.540 E(BOND)=630.326 E(ANGL)=208.398 | | E(DIHE)=577.322 E(IMPR)=45.070 E(VDW )=1617.459 E(ELEC)=-26588.882 | | E(HARM)=2.734 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=29.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-23475.461 grad(E)=0.667 E(BOND)=630.891 E(ANGL)=209.076 | | E(DIHE)=577.394 E(IMPR)=45.442 E(VDW )=1617.147 E(ELEC)=-26590.516 | | E(HARM)=2.971 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=29.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-23478.030 grad(E)=0.690 E(BOND)=630.745 E(ANGL)=211.255 | | E(DIHE)=577.588 E(IMPR)=46.824 E(VDW )=1616.974 E(ELEC)=-26597.597 | | E(HARM)=4.165 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=29.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-23478.034 grad(E)=0.664 E(BOND)=630.690 E(ANGL)=211.155 | | E(DIHE)=577.581 E(IMPR)=46.773 E(VDW )=1616.977 E(ELEC)=-26597.337 | | E(HARM)=4.116 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=29.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-23480.838 grad(E)=0.623 E(BOND)=629.336 E(ANGL)=212.473 | | E(DIHE)=577.895 E(IMPR)=47.809 E(VDW )=1617.584 E(ELEC)=-26603.114 | | E(HARM)=5.473 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=29.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-23480.872 grad(E)=0.692 E(BOND)=629.359 E(ANGL)=212.703 | | E(DIHE)=577.935 E(IMPR)=47.940 E(VDW )=1617.669 E(ELEC)=-26603.827 | | E(HARM)=5.658 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=29.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-23483.346 grad(E)=0.694 E(BOND)=628.853 E(ANGL)=212.973 | | E(DIHE)=578.298 E(IMPR)=48.786 E(VDW )=1618.467 E(ELEC)=-26609.860 | | E(HARM)=7.422 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=29.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-23483.390 grad(E)=0.608 E(BOND)=628.699 E(ANGL)=212.878 | | E(DIHE)=578.254 E(IMPR)=48.685 E(VDW )=1618.365 E(ELEC)=-26609.154 | | E(HARM)=7.198 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=29.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-23486.061 grad(E)=0.513 E(BOND)=628.222 E(ANGL)=213.661 | | E(DIHE)=578.464 E(IMPR)=48.987 E(VDW )=1618.247 E(ELEC)=-26613.793 | | E(HARM)=8.491 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=29.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-23486.516 grad(E)=0.739 E(BOND)=628.674 E(ANGL)=214.400 | | E(DIHE)=578.598 E(IMPR)=49.187 E(VDW )=1618.214 E(ELEC)=-26616.666 | | E(HARM)=9.371 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=29.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-23489.492 grad(E)=0.706 E(BOND)=629.430 E(ANGL)=215.435 | | E(DIHE)=579.079 E(IMPR)=49.546 E(VDW )=1617.384 E(ELEC)=-26624.073 | | E(HARM)=11.871 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=29.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-23489.499 grad(E)=0.674 E(BOND)=629.311 E(ANGL)=215.359 | | E(DIHE)=579.057 E(IMPR)=49.528 E(VDW )=1617.416 E(ELEC)=-26623.740 | | E(HARM)=11.750 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=29.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-23491.888 grad(E)=0.621 E(BOND)=630.296 E(ANGL)=216.599 | | E(DIHE)=579.489 E(IMPR)=49.833 E(VDW )=1615.781 E(ELEC)=-26629.429 | | E(HARM)=13.905 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=29.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-23491.891 grad(E)=0.599 E(BOND)=630.209 E(ANGL)=216.538 | | E(DIHE)=579.474 E(IMPR)=49.821 E(VDW )=1615.835 E(ELEC)=-26629.229 | | E(HARM)=13.825 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=29.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-23493.696 grad(E)=0.508 E(BOND)=629.684 E(ANGL)=217.714 | | E(DIHE)=579.900 E(IMPR)=50.080 E(VDW )=1614.085 E(ELEC)=-26632.699 | | E(HARM)=15.543 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=29.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-23493.699 grad(E)=0.486 E(BOND)=629.655 E(ANGL)=217.647 | | E(DIHE)=579.882 E(IMPR)=50.069 E(VDW )=1614.157 E(ELEC)=-26632.551 | | E(HARM)=15.466 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=29.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-23494.851 grad(E)=0.465 E(BOND)=628.768 E(ANGL)=219.225 | | E(DIHE)=580.185 E(IMPR)=50.206 E(VDW )=1612.829 E(ELEC)=-26634.395 | | E(HARM)=16.513 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=29.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-23494.852 grad(E)=0.452 E(BOND)=628.770 E(ANGL)=219.176 | | E(DIHE)=580.177 E(IMPR)=50.202 E(VDW )=1612.864 E(ELEC)=-26634.345 | | E(HARM)=16.484 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=29.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-23496.012 grad(E)=0.345 E(BOND)=628.150 E(ANGL)=220.907 | | E(DIHE)=580.398 E(IMPR)=50.432 E(VDW )=1611.670 E(ELEC)=-26636.671 | | E(HARM)=17.299 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=29.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-23496.043 grad(E)=0.402 E(BOND)=628.141 E(ANGL)=221.289 | | E(DIHE)=580.441 E(IMPR)=50.479 E(VDW )=1611.445 E(ELEC)=-26637.120 | | E(HARM)=17.462 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=29.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-23496.972 grad(E)=0.431 E(BOND)=627.508 E(ANGL)=223.127 | | E(DIHE)=580.724 E(IMPR)=50.782 E(VDW )=1610.496 E(ELEC)=-26639.538 | | E(HARM)=18.190 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=29.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-23496.972 grad(E)=0.427 E(BOND)=627.508 E(ANGL)=223.112 | | E(DIHE)=580.722 E(IMPR)=50.780 E(VDW )=1610.503 E(ELEC)=-26639.520 | | E(HARM)=18.184 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=29.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23498.034 grad(E)=0.358 E(BOND)=626.982 E(ANGL)=224.069 | | E(DIHE)=580.854 E(IMPR)=51.118 E(VDW )=1609.999 E(ELEC)=-26641.682 | | E(HARM)=18.811 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=29.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-23498.057 grad(E)=0.411 E(BOND)=626.983 E(ANGL)=224.268 | | E(DIHE)=580.877 E(IMPR)=51.178 E(VDW )=1609.920 E(ELEC)=-26642.045 | | E(HARM)=18.922 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=29.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-23499.009 grad(E)=0.427 E(BOND)=628.164 E(ANGL)=223.913 | | E(DIHE)=581.124 E(IMPR)=51.605 E(VDW )=1609.173 E(ELEC)=-26644.428 | | E(HARM)=19.553 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=29.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-23499.011 grad(E)=0.409 E(BOND)=628.087 E(ANGL)=223.919 | | E(DIHE)=581.113 E(IMPR)=51.586 E(VDW )=1609.204 E(ELEC)=-26644.324 | | E(HARM)=19.524 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=29.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-23499.748 grad(E)=0.427 E(BOND)=629.723 E(ANGL)=222.452 | | E(DIHE)=581.246 E(IMPR)=51.901 E(VDW )=1608.638 E(ELEC)=-26645.614 | | E(HARM)=20.070 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=29.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52204 16.23591 -24.84881 velocity [A/ps] : 0.00634 0.01531 -0.00634 ang. mom. [amu A/ps] : -77378.28085 109231.69931 40498.23141 kin. ener. [Kcal/mol] : 0.10670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52204 16.23591 -24.84881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-21853.576 E(kin)=1666.241 temperature=98.571 | | Etotal =-23519.818 grad(E)=0.449 E(BOND)=629.723 E(ANGL)=222.452 | | E(DIHE)=581.246 E(IMPR)=51.901 E(VDW )=1608.638 E(ELEC)=-26645.614 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=29.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-19842.569 E(kin)=1384.229 temperature=81.887 | | Etotal =-21226.798 grad(E)=16.670 E(BOND)=1210.709 E(ANGL)=652.533 | | E(DIHE)=595.056 E(IMPR)=79.428 E(VDW )=1596.378 E(ELEC)=-25801.724 | | E(HARM)=405.048 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=29.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20676.065 E(kin)=1361.718 temperature=80.556 | | Etotal =-22037.783 grad(E)=13.002 E(BOND)=963.689 E(ANGL)=510.562 | | E(DIHE)=587.164 E(IMPR)=66.080 E(VDW )=1644.040 E(ELEC)=-26190.164 | | E(HARM)=342.108 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=34.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=640.945 E(kin)=173.936 temperature=10.290 | | Etotal =555.620 grad(E)=2.501 E(BOND)=107.266 E(ANGL)=102.761 | | E(DIHE)=3.902 E(IMPR)=8.059 E(VDW )=42.647 E(ELEC)=293.130 | | E(HARM)=138.040 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=5.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20159.546 E(kin)=1720.897 temperature=101.804 | | Etotal =-21880.443 grad(E)=15.347 E(BOND)=947.061 E(ANGL)=608.989 | | E(DIHE)=610.739 E(IMPR)=72.429 E(VDW )=1705.494 E(ELEC)=-26232.909 | | E(HARM)=369.973 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=34.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19921.736 E(kin)=1755.481 temperature=103.850 | | Etotal =-21677.217 grad(E)=14.814 E(BOND)=1036.446 E(ANGL)=597.789 | | E(DIHE)=604.468 E(IMPR)=79.978 E(VDW )=1652.610 E(ELEC)=-26089.172 | | E(HARM)=403.047 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=32.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.418 E(kin)=148.107 temperature=8.762 | | Etotal =219.669 grad(E)=1.797 E(BOND)=92.268 E(ANGL)=74.641 | | E(DIHE)=5.379 E(IMPR)=3.289 E(VDW )=33.640 E(ELEC)=166.183 | | E(HARM)=30.816 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=3.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20298.901 E(kin)=1558.599 temperature=92.203 | | Etotal =-21857.500 grad(E)=13.908 E(BOND)=1000.068 E(ANGL)=554.176 | | E(DIHE)=595.816 E(IMPR)=73.029 E(VDW )=1648.325 E(ELEC)=-26139.668 | | E(HARM)=372.578 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=33.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=599.017 E(kin)=254.670 temperature=15.066 | | Etotal =459.332 grad(E)=2.358 E(BOND)=106.457 E(ANGL)=99.838 | | E(DIHE)=9.845 E(IMPR)=9.283 E(VDW )=38.647 E(ELEC)=243.559 | | E(HARM)=104.550 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=4.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20032.374 E(kin)=1715.530 temperature=101.486 | | Etotal =-21747.904 grad(E)=14.033 E(BOND)=1002.475 E(ANGL)=545.193 | | E(DIHE)=615.410 E(IMPR)=72.206 E(VDW )=1638.634 E(ELEC)=-26064.551 | | E(HARM)=402.778 E(CDIH)=7.285 E(NCS )=0.000 E(NOE )=32.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20083.196 E(kin)=1669.224 temperature=98.747 | | Etotal =-21752.420 grad(E)=14.450 E(BOND)=1032.956 E(ANGL)=571.671 | | E(DIHE)=613.795 E(IMPR)=69.699 E(VDW )=1695.672 E(ELEC)=-26165.369 | | E(HARM)=387.934 E(CDIH)=5.976 E(NCS )=0.000 E(NOE )=35.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.933 E(kin)=104.016 temperature=6.153 | | Etotal =106.329 grad(E)=1.366 E(BOND)=84.868 E(ANGL)=48.823 | | E(DIHE)=1.579 E(IMPR)=1.713 E(VDW )=21.625 E(ELEC)=43.789 | | E(HARM)=11.588 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=1.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20226.999 E(kin)=1595.474 temperature=94.384 | | Etotal =-21822.473 grad(E)=14.089 E(BOND)=1011.030 E(ANGL)=560.007 | | E(DIHE)=601.809 E(IMPR)=71.919 E(VDW )=1664.108 E(ELEC)=-26148.235 | | E(HARM)=377.697 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=34.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=500.385 E(kin)=222.630 temperature=13.170 | | Etotal =383.249 grad(E)=2.097 E(BOND)=100.978 E(ANGL)=86.647 | | E(DIHE)=11.717 E(IMPR)=7.803 E(VDW )=40.617 E(ELEC)=200.831 | | E(HARM)=85.932 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=3.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20156.153 E(kin)=1682.986 temperature=99.561 | | Etotal =-21839.138 grad(E)=14.254 E(BOND)=989.411 E(ANGL)=558.622 | | E(DIHE)=605.278 E(IMPR)=73.125 E(VDW )=1692.185 E(ELEC)=-26169.387 | | E(HARM)=375.686 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=28.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20084.819 E(kin)=1712.303 temperature=101.295 | | Etotal =-21797.122 grad(E)=14.455 E(BOND)=1008.525 E(ANGL)=567.680 | | E(DIHE)=610.711 E(IMPR)=73.424 E(VDW )=1662.427 E(ELEC)=-26157.870 | | E(HARM)=398.312 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=34.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.884 E(kin)=69.078 temperature=4.087 | | Etotal =73.219 grad(E)=0.749 E(BOND)=52.144 E(ANGL)=27.542 | | E(DIHE)=3.455 E(IMPR)=0.805 E(VDW )=24.727 E(ELEC)=57.935 | | E(HARM)=9.543 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=3.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20191.454 E(kin)=1624.681 temperature=96.112 | | Etotal =-21816.136 grad(E)=14.180 E(BOND)=1010.404 E(ANGL)=561.925 | | E(DIHE)=604.034 E(IMPR)=72.295 E(VDW )=1663.687 E(ELEC)=-26150.644 | | E(HARM)=382.850 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=34.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=437.988 E(kin)=202.300 temperature=11.968 | | Etotal =334.097 grad(E)=1.861 E(BOND)=91.260 E(ANGL)=76.364 | | E(DIHE)=10.991 E(IMPR)=6.801 E(VDW )=37.292 E(ELEC)=176.370 | | E(HARM)=75.104 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=3.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52358 16.23881 -24.84706 velocity [A/ps] : -0.00334 -0.00115 0.01431 ang. mom. [amu A/ps] : 69217.40556 10960.40076 48924.64936 kin. ener. [Kcal/mol] : 0.07365 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52358 16.23881 -24.84706 velocity [A/ps] : -0.03470 -0.02314 -0.02783 ang. mom. [amu A/ps] :-166089.31104 37091.79199-131842.36881 kin. ener. [Kcal/mol] : 0.85197 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52358 16.23881 -24.84706 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18799.236 E(kin)=3415.589 temperature=202.058 | | Etotal =-22214.825 grad(E)=13.887 E(BOND)=989.411 E(ANGL)=558.622 | | E(DIHE)=605.278 E(IMPR)=73.125 E(VDW )=1692.185 E(ELEC)=-26169.387 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=28.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16355.172 E(kin)=3133.842 temperature=185.390 | | Etotal =-19489.014 grad(E)=22.342 E(BOND)=1726.328 E(ANGL)=1030.394 | | E(DIHE)=619.216 E(IMPR)=91.765 E(VDW )=1653.670 E(ELEC)=-25464.716 | | E(HARM)=804.180 E(CDIH)=9.211 E(NCS )=0.000 E(NOE )=40.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17352.370 E(kin)=2976.563 temperature=176.086 | | Etotal =-20328.933 grad(E)=20.138 E(BOND)=1442.999 E(ANGL)=903.124 | | E(DIHE)=610.358 E(IMPR)=79.030 E(VDW )=1696.898 E(ELEC)=-25780.047 | | E(HARM)=670.719 E(CDIH)=7.772 E(NCS )=0.000 E(NOE )=40.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=799.398 E(kin)=208.768 temperature=12.350 | | Etotal =684.433 grad(E)=1.758 E(BOND)=126.393 E(ANGL)=110.667 | | E(DIHE)=3.507 E(IMPR)=8.514 E(VDW )=55.941 E(ELEC)=288.576 | | E(HARM)=264.415 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=4.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16602.130 E(kin)=3468.024 temperature=205.159 | | Etotal =-20070.154 grad(E)=21.877 E(BOND)=1502.840 E(ANGL)=1019.764 | | E(DIHE)=625.573 E(IMPR)=88.192 E(VDW )=1780.183 E(ELEC)=-25859.319 | | E(HARM)=733.087 E(CDIH)=7.434 E(NCS )=0.000 E(NOE )=32.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16397.388 E(kin)=3432.127 temperature=203.036 | | Etotal =-19829.515 grad(E)=21.730 E(BOND)=1575.179 E(ANGL)=995.474 | | E(DIHE)=624.010 E(IMPR)=91.846 E(VDW )=1708.409 E(ELEC)=-25631.407 | | E(HARM)=761.754 E(CDIH)=6.962 E(NCS )=0.000 E(NOE )=38.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.318 E(kin)=114.639 temperature=6.782 | | Etotal =177.477 grad(E)=0.910 E(BOND)=93.931 E(ANGL)=63.537 | | E(DIHE)=2.846 E(IMPR)=1.932 E(VDW )=45.230 E(ELEC)=156.926 | | E(HARM)=18.321 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=2.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16874.879 E(kin)=3204.345 temperature=189.561 | | Etotal =-20079.224 grad(E)=20.934 E(BOND)=1509.089 E(ANGL)=949.299 | | E(DIHE)=617.184 E(IMPR)=85.438 E(VDW )=1702.653 E(ELEC)=-25705.727 | | E(HARM)=716.237 E(CDIH)=7.367 E(NCS )=0.000 E(NOE )=39.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=744.423 E(kin)=283.280 temperature=16.758 | | Etotal =558.863 grad(E)=1.610 E(BOND)=129.487 E(ANGL)=101.362 | | E(DIHE)=7.536 E(IMPR)=8.898 E(VDW )=51.193 E(ELEC)=243.874 | | E(HARM)=192.866 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=3.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16468.671 E(kin)=3311.065 temperature=195.874 | | Etotal =-19779.736 grad(E)=22.043 E(BOND)=1584.860 E(ANGL)=1017.993 | | E(DIHE)=622.469 E(IMPR)=83.906 E(VDW )=1715.930 E(ELEC)=-25594.262 | | E(HARM)=741.127 E(CDIH)=8.263 E(NCS )=0.000 E(NOE )=39.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16564.622 E(kin)=3353.820 temperature=198.403 | | Etotal =-19918.443 grad(E)=21.461 E(BOND)=1548.153 E(ANGL)=980.351 | | E(DIHE)=625.077 E(IMPR)=85.527 E(VDW )=1736.717 E(ELEC)=-25691.305 | | E(HARM)=751.053 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=38.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.781 E(kin)=88.781 temperature=5.252 | | Etotal =108.997 grad(E)=0.920 E(BOND)=80.771 E(ANGL)=48.201 | | E(DIHE)=2.230 E(IMPR)=1.702 E(VDW )=16.455 E(ELEC)=70.529 | | E(HARM)=13.804 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=2.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16771.460 E(kin)=3254.170 temperature=192.508 | | Etotal =-20025.630 grad(E)=21.110 E(BOND)=1522.110 E(ANGL)=959.650 | | E(DIHE)=619.815 E(IMPR)=85.468 E(VDW )=1714.008 E(ELEC)=-25700.920 | | E(HARM)=727.842 E(CDIH)=7.395 E(NCS )=0.000 E(NOE )=39.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=626.027 E(kin)=247.166 temperature=14.622 | | Etotal =466.823 grad(E)=1.440 E(BOND)=117.012 E(ANGL)=88.533 | | E(DIHE)=7.305 E(IMPR)=7.331 E(VDW )=45.774 E(ELEC)=203.356 | | E(HARM)=158.528 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=3.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16650.958 E(kin)=3602.081 temperature=213.090 | | Etotal =-20253.039 grad(E)=19.975 E(BOND)=1425.236 E(ANGL)=927.432 | | E(DIHE)=622.797 E(IMPR)=82.422 E(VDW )=1724.431 E(ELEC)=-25768.688 | | E(HARM)=686.894 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=38.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16511.578 E(kin)=3418.554 temperature=202.233 | | Etotal =-19930.132 grad(E)=21.517 E(BOND)=1546.067 E(ANGL)=986.889 | | E(DIHE)=625.386 E(IMPR)=85.882 E(VDW )=1718.235 E(ELEC)=-25686.105 | | E(HARM)=745.351 E(CDIH)=7.844 E(NCS )=0.000 E(NOE )=40.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.319 E(kin)=78.355 temperature=4.635 | | Etotal =110.121 grad(E)=0.741 E(BOND)=76.527 E(ANGL)=38.511 | | E(DIHE)=1.907 E(IMPR)=2.112 E(VDW )=15.682 E(ELEC)=86.317 | | E(HARM)=21.159 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=1.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16706.490 E(kin)=3295.266 temperature=194.940 | | Etotal =-20001.756 grad(E)=21.212 E(BOND)=1528.100 E(ANGL)=966.459 | | E(DIHE)=621.208 E(IMPR)=85.571 E(VDW )=1715.065 E(ELEC)=-25697.216 | | E(HARM)=732.219 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=39.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=554.352 E(kin)=228.953 temperature=13.544 | | Etotal =410.103 grad(E)=1.312 E(BOND)=108.814 E(ANGL)=79.928 | | E(DIHE)=6.837 E(IMPR)=6.439 E(VDW )=40.451 E(ELEC)=181.436 | | E(HARM)=137.905 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=3.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52390 16.23768 -24.84959 velocity [A/ps] : -0.01547 0.00690 0.01678 ang. mom. [amu A/ps] : 86083.55221 113185.32632 80580.21870 kin. ener. [Kcal/mol] : 0.19265 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52390 16.23768 -24.84959 velocity [A/ps] : -0.01490 -0.01362 -0.03088 ang. mom. [amu A/ps] : 162875.99560 14798.22451 93551.62274 kin. ener. [Kcal/mol] : 0.46113 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52390 16.23768 -24.84959 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15840.716 E(kin)=5099.217 temperature=301.657 | | Etotal =-20939.933 grad(E)=19.506 E(BOND)=1425.236 E(ANGL)=927.432 | | E(DIHE)=622.797 E(IMPR)=82.422 E(VDW )=1724.431 E(ELEC)=-25768.688 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=38.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12711.580 E(kin)=4770.494 temperature=282.210 | | Etotal =-17482.074 grad(E)=28.015 E(BOND)=2282.671 E(ANGL)=1483.164 | | E(DIHE)=631.464 E(IMPR)=114.930 E(VDW )=1597.343 E(ELEC)=-24784.733 | | E(HARM)=1139.316 E(CDIH)=11.628 E(NCS )=0.000 E(NOE )=42.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14020.515 E(kin)=4554.937 temperature=269.459 | | Etotal =-18575.452 grad(E)=25.424 E(BOND)=1936.036 E(ANGL)=1279.346 | | E(DIHE)=628.971 E(IMPR)=94.318 E(VDW )=1690.201 E(ELEC)=-25217.772 | | E(HARM)=961.008 E(CDIH)=10.683 E(NCS )=0.000 E(NOE )=41.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1038.786 E(kin)=263.011 temperature=15.559 | | Etotal =910.268 grad(E)=1.802 E(BOND)=156.914 E(ANGL)=139.307 | | E(DIHE)=1.766 E(IMPR)=11.478 E(VDW )=96.781 E(ELEC)=392.890 | | E(HARM)=382.203 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=3.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12922.036 E(kin)=5121.471 temperature=302.973 | | Etotal =-18043.506 grad(E)=27.487 E(BOND)=2102.354 E(ANGL)=1485.773 | | E(DIHE)=637.259 E(IMPR)=109.199 E(VDW )=1809.343 E(ELEC)=-25308.025 | | E(HARM)=1068.017 E(CDIH)=10.583 E(NCS )=0.000 E(NOE )=41.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12712.105 E(kin)=5115.653 temperature=302.629 | | Etotal =-17827.758 grad(E)=27.220 E(BOND)=2128.936 E(ANGL)=1415.340 | | E(DIHE)=637.294 E(IMPR)=108.566 E(VDW )=1722.982 E(ELEC)=-25009.279 | | E(HARM)=1115.598 E(CDIH)=11.352 E(NCS )=0.000 E(NOE )=41.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.267 E(kin)=139.768 temperature=8.268 | | Etotal =199.922 grad(E)=0.946 E(BOND)=117.600 E(ANGL)=74.048 | | E(DIHE)=2.456 E(IMPR)=4.460 E(VDW )=57.901 E(ELEC)=186.351 | | E(HARM)=21.265 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=1.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13366.310 E(kin)=4835.295 temperature=286.044 | | Etotal =-18201.605 grad(E)=26.322 E(BOND)=2032.486 E(ANGL)=1347.343 | | E(DIHE)=633.132 E(IMPR)=101.442 E(VDW )=1706.591 E(ELEC)=-25113.526 | | E(HARM)=1038.303 E(CDIH)=11.017 E(NCS )=0.000 E(NOE )=41.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=987.481 E(kin)=350.650 temperature=20.744 | | Etotal =757.654 grad(E)=1.696 E(BOND)=168.904 E(ANGL)=130.646 | | E(DIHE)=4.679 E(IMPR)=11.250 E(VDW )=81.414 E(ELEC)=324.672 | | E(HARM)=281.497 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=2.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12854.866 E(kin)=4979.388 temperature=294.568 | | Etotal =-17834.254 grad(E)=26.961 E(BOND)=2142.560 E(ANGL)=1356.202 | | E(DIHE)=640.442 E(IMPR)=99.738 E(VDW )=1732.803 E(ELEC)=-24999.733 | | E(HARM)=1133.757 E(CDIH)=9.832 E(NCS )=0.000 E(NOE )=50.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12981.208 E(kin)=5055.261 temperature=299.056 | | Etotal =-18036.469 grad(E)=26.805 E(BOND)=2088.304 E(ANGL)=1389.686 | | E(DIHE)=637.563 E(IMPR)=100.172 E(VDW )=1756.875 E(ELEC)=-25156.177 | | E(HARM)=1090.063 E(CDIH)=10.831 E(NCS )=0.000 E(NOE )=46.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.502 E(kin)=111.219 temperature=6.579 | | Etotal =136.672 grad(E)=0.807 E(BOND)=89.856 E(ANGL)=59.679 | | E(DIHE)=2.432 E(IMPR)=4.435 E(VDW )=18.392 E(ELEC)=69.299 | | E(HARM)=42.531 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=2.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13237.943 E(kin)=4908.617 temperature=290.381 | | Etotal =-18146.560 grad(E)=26.483 E(BOND)=2051.092 E(ANGL)=1361.458 | | E(DIHE)=634.609 E(IMPR)=101.019 E(VDW )=1723.353 E(ELEC)=-25127.743 | | E(HARM)=1055.556 E(CDIH)=10.955 E(NCS )=0.000 E(NOE )=43.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=827.351 E(kin)=311.201 temperature=18.410 | | Etotal =628.474 grad(E)=1.479 E(BOND)=149.675 E(ANGL)=113.862 | | E(DIHE)=4.575 E(IMPR)=9.555 E(VDW )=71.368 E(ELEC)=268.849 | | E(HARM)=232.433 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=3.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13042.268 E(kin)=5390.452 temperature=318.885 | | Etotal =-18432.720 grad(E)=25.473 E(BOND)=1860.749 E(ANGL)=1273.902 | | E(DIHE)=639.722 E(IMPR)=97.784 E(VDW )=1691.512 E(ELEC)=-25060.755 | | E(HARM)=1005.722 E(CDIH)=11.303 E(NCS )=0.000 E(NOE )=47.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12928.543 E(kin)=5113.099 temperature=302.478 | | Etotal =-18041.642 grad(E)=26.827 E(BOND)=2079.348 E(ANGL)=1381.017 | | E(DIHE)=639.266 E(IMPR)=98.760 E(VDW )=1730.272 E(ELEC)=-25113.287 | | E(HARM)=1085.746 E(CDIH)=11.047 E(NCS )=0.000 E(NOE )=46.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.392 E(kin)=87.081 temperature=5.152 | | Etotal =112.319 grad(E)=0.684 E(BOND)=108.942 E(ANGL)=57.108 | | E(DIHE)=1.852 E(IMPR)=1.998 E(VDW )=18.743 E(ELEC)=88.266 | | E(HARM)=25.919 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=2.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13160.593 E(kin)=4959.738 temperature=293.405 | | Etotal =-18120.330 grad(E)=26.569 E(BOND)=2058.156 E(ANGL)=1366.348 | | E(DIHE)=635.773 E(IMPR)=100.454 E(VDW )=1725.082 E(ELEC)=-25124.129 | | E(HARM)=1063.104 E(CDIH)=10.978 E(NCS )=0.000 E(NOE )=43.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=729.509 E(kin)=287.002 temperature=16.978 | | Etotal =549.047 grad(E)=1.334 E(BOND)=141.134 E(ANGL)=103.007 | | E(DIHE)=4.541 E(IMPR)=8.392 E(VDW )=62.585 E(ELEC)=237.058 | | E(HARM)=202.133 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=3.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52419 16.23868 -24.84927 velocity [A/ps] : 0.00026 0.02750 0.03449 ang. mom. [amu A/ps] :-264830.07889 109657.40799-255041.38964 kin. ener. [Kcal/mol] : 0.65921 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52419 16.23868 -24.84927 velocity [A/ps] : 0.02031 0.01652 -0.01974 ang. mom. [amu A/ps] : -15560.12739 69553.04776 341883.53061 kin. ener. [Kcal/mol] : 0.36420 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52419 16.23868 -24.84927 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12645.715 E(kin)=6792.728 temperature=401.840 | | Etotal =-19438.442 grad(E)=24.941 E(BOND)=1860.749 E(ANGL)=1273.902 | | E(DIHE)=639.722 E(IMPR)=97.784 E(VDW )=1691.512 E(ELEC)=-25060.755 | | E(HARM)=0.000 E(CDIH)=11.303 E(NCS )=0.000 E(NOE )=47.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9021.792 E(kin)=6485.415 temperature=383.661 | | Etotal =-15507.207 grad(E)=32.159 E(BOND)=2776.276 E(ANGL)=1839.793 | | E(DIHE)=654.504 E(IMPR)=134.893 E(VDW )=1537.556 E(ELEC)=-24096.487 | | E(HARM)=1579.664 E(CDIH)=8.221 E(NCS )=0.000 E(NOE )=58.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10568.462 E(kin)=6161.337 temperature=364.489 | | Etotal =-16729.799 grad(E)=29.957 E(BOND)=2430.545 E(ANGL)=1673.173 | | E(DIHE)=648.731 E(IMPR)=106.813 E(VDW )=1680.144 E(ELEC)=-24603.870 | | E(HARM)=1273.686 E(CDIH)=13.456 E(NCS )=0.000 E(NOE )=47.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1214.172 E(kin)=288.359 temperature=17.059 | | Etotal =1077.857 grad(E)=1.623 E(BOND)=183.339 E(ANGL)=154.708 | | E(DIHE)=4.158 E(IMPR)=11.717 E(VDW )=129.855 E(ELEC)=403.261 | | E(HARM)=520.908 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=4.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9311.783 E(kin)=6865.762 temperature=406.161 | | Etotal =-16177.545 grad(E)=31.779 E(BOND)=2629.893 E(ANGL)=1846.458 | | E(DIHE)=653.038 E(IMPR)=125.456 E(VDW )=1828.638 E(ELEC)=-24745.986 | | E(HARM)=1417.769 E(CDIH)=17.796 E(NCS )=0.000 E(NOE )=49.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9076.405 E(kin)=6820.742 temperature=403.498 | | Etotal =-15897.147 grad(E)=31.721 E(BOND)=2653.012 E(ANGL)=1824.467 | | E(DIHE)=656.201 E(IMPR)=131.405 E(VDW )=1685.978 E(ELEC)=-24373.574 | | E(HARM)=1456.587 E(CDIH)=13.890 E(NCS )=0.000 E(NOE )=54.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.678 E(kin)=106.771 temperature=6.316 | | Etotal =186.842 grad(E)=0.532 E(BOND)=120.969 E(ANGL)=55.459 | | E(DIHE)=1.265 E(IMPR)=3.229 E(VDW )=78.275 E(ELEC)=188.763 | | E(HARM)=44.028 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9822.434 E(kin)=6491.039 temperature=383.993 | | Etotal =-16313.473 grad(E)=30.839 E(BOND)=2541.778 E(ANGL)=1748.820 | | E(DIHE)=652.466 E(IMPR)=119.109 E(VDW )=1683.061 E(ELEC)=-24488.722 | | E(HARM)=1365.136 E(CDIH)=13.673 E(NCS )=0.000 E(NOE )=51.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1141.028 E(kin)=394.942 temperature=23.364 | | Etotal =878.447 grad(E)=1.495 E(BOND)=191.040 E(ANGL)=138.664 | | E(DIHE)=4.837 E(IMPR)=15.002 E(VDW )=107.253 E(ELEC)=335.238 | | E(HARM)=380.796 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=5.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9381.224 E(kin)=6627.297 temperature=392.054 | | Etotal =-16008.521 grad(E)=31.776 E(BOND)=2642.352 E(ANGL)=1850.574 | | E(DIHE)=654.675 E(IMPR)=128.228 E(VDW )=1730.144 E(ELEC)=-24470.794 | | E(HARM)=1390.734 E(CDIH)=14.242 E(NCS )=0.000 E(NOE )=51.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9397.286 E(kin)=6765.832 temperature=400.249 | | Etotal =-16163.118 grad(E)=31.383 E(BOND)=2607.503 E(ANGL)=1802.420 | | E(DIHE)=655.773 E(IMPR)=118.716 E(VDW )=1765.221 E(ELEC)=-24589.257 | | E(HARM)=1414.208 E(CDIH)=14.055 E(NCS )=0.000 E(NOE )=48.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.709 E(kin)=85.199 temperature=5.040 | | Etotal =81.149 grad(E)=0.517 E(BOND)=102.043 E(ANGL)=47.436 | | E(DIHE)=2.500 E(IMPR)=5.004 E(VDW )=55.819 E(ELEC)=112.917 | | E(HARM)=26.110 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=2.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9680.718 E(kin)=6582.637 temperature=389.412 | | Etotal =-16263.355 grad(E)=31.020 E(BOND)=2563.686 E(ANGL)=1766.687 | | E(DIHE)=653.568 E(IMPR)=118.978 E(VDW )=1710.448 E(ELEC)=-24522.234 | | E(HARM)=1381.494 E(CDIH)=13.800 E(NCS )=0.000 E(NOE )=50.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=953.026 E(kin)=350.979 temperature=20.763 | | Etotal =722.264 grad(E)=1.283 E(BOND)=169.593 E(ANGL)=119.193 | | E(DIHE)=4.485 E(IMPR)=12.586 E(VDW )=101.032 E(ELEC)=285.340 | | E(HARM)=312.142 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=5.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9384.441 E(kin)=7032.956 temperature=416.052 | | Etotal =-16417.396 grad(E)=30.312 E(BOND)=2404.995 E(ANGL)=1705.054 | | E(DIHE)=650.382 E(IMPR)=112.873 E(VDW )=1737.228 E(ELEC)=-24468.213 | | E(HARM)=1363.187 E(CDIH)=15.847 E(NCS )=0.000 E(NOE )=61.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9324.980 E(kin)=6771.524 temperature=400.586 | | Etotal =-16096.503 grad(E)=31.433 E(BOND)=2606.877 E(ANGL)=1786.527 | | E(DIHE)=654.353 E(IMPR)=120.415 E(VDW )=1719.613 E(ELEC)=-24498.638 | | E(HARM)=1445.182 E(CDIH)=13.489 E(NCS )=0.000 E(NOE )=55.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.426 E(kin)=85.706 temperature=5.070 | | Etotal =92.237 grad(E)=0.558 E(BOND)=119.482 E(ANGL)=58.738 | | E(DIHE)=2.200 E(IMPR)=3.988 E(VDW )=22.806 E(ELEC)=87.250 | | E(HARM)=34.791 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=4.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9591.783 E(kin)=6629.859 temperature=392.206 | | Etotal =-16221.642 grad(E)=31.124 E(BOND)=2574.484 E(ANGL)=1771.647 | | E(DIHE)=653.764 E(IMPR)=119.337 E(VDW )=1712.739 E(ELEC)=-24516.335 | | E(HARM)=1397.416 E(CDIH)=13.723 E(NCS )=0.000 E(NOE )=51.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=839.693 E(kin)=317.672 temperature=18.793 | | Etotal =631.344 grad(E)=1.159 E(BOND)=159.656 E(ANGL)=107.664 | | E(DIHE)=4.051 E(IMPR)=11.098 E(VDW )=88.325 E(ELEC)=251.141 | | E(HARM)=272.282 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=5.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52086 16.23798 -24.84655 velocity [A/ps] : -0.03594 0.01519 0.00089 ang. mom. [amu A/ps] : 19654.85061 8844.80234 58552.98771 kin. ener. [Kcal/mol] : 0.51618 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52086 16.23798 -24.84655 velocity [A/ps] : 0.02333 -0.04501 0.01101 ang. mom. [amu A/ps] : 12544.83093 148755.67841 22271.83879 kin. ener. [Kcal/mol] : 0.91185 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52086 16.23798 -24.84655 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9405.754 E(kin)=8374.830 temperature=495.434 | | Etotal =-17780.584 grad(E)=29.732 E(BOND)=2404.995 E(ANGL)=1705.054 | | E(DIHE)=650.382 E(IMPR)=112.873 E(VDW )=1737.228 E(ELEC)=-24468.213 | | E(HARM)=0.000 E(CDIH)=15.847 E(NCS )=0.000 E(NOE )=61.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5356.985 E(kin)=8190.835 temperature=484.549 | | Etotal =-13547.819 grad(E)=35.888 E(BOND)=3199.243 E(ANGL)=2322.141 | | E(DIHE)=657.922 E(IMPR)=147.105 E(VDW )=1588.509 E(ELEC)=-23526.154 | | E(HARM)=1992.866 E(CDIH)=18.515 E(NCS )=0.000 E(NOE )=52.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7101.671 E(kin)=7783.003 temperature=460.423 | | Etotal =-14884.674 grad(E)=33.626 E(BOND)=2891.990 E(ANGL)=2071.740 | | E(DIHE)=657.031 E(IMPR)=128.380 E(VDW )=1701.633 E(ELEC)=-24002.597 | | E(HARM)=1593.205 E(CDIH)=13.627 E(NCS )=0.000 E(NOE )=60.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1362.719 E(kin)=315.769 temperature=18.680 | | Etotal =1218.493 grad(E)=1.532 E(BOND)=192.461 E(ANGL)=178.890 | | E(DIHE)=3.983 E(IMPR)=11.147 E(VDW )=139.577 E(ELEC)=355.597 | | E(HARM)=675.586 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=4.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5611.223 E(kin)=8509.105 temperature=503.377 | | Etotal =-14120.328 grad(E)=35.403 E(BOND)=3120.402 E(ANGL)=2287.239 | | E(DIHE)=656.967 E(IMPR)=131.271 E(VDW )=1738.943 E(ELEC)=-23862.690 | | E(HARM)=1741.093 E(CDIH)=16.016 E(NCS )=0.000 E(NOE )=50.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5389.786 E(kin)=8503.245 temperature=503.030 | | Etotal =-13893.031 grad(E)=35.380 E(BOND)=3125.685 E(ANGL)=2274.417 | | E(DIHE)=663.070 E(IMPR)=135.481 E(VDW )=1672.778 E(ELEC)=-23634.004 | | E(HARM)=1806.313 E(CDIH)=15.965 E(NCS )=0.000 E(NOE )=47.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.122 E(kin)=105.913 temperature=6.266 | | Etotal =187.285 grad(E)=0.470 E(BOND)=115.101 E(ANGL)=47.541 | | E(DIHE)=5.306 E(IMPR)=4.963 E(VDW )=55.866 E(ELEC)=142.796 | | E(HARM)=71.610 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=7.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6245.729 E(kin)=8143.124 temperature=481.726 | | Etotal =-14388.853 grad(E)=34.503 E(BOND)=3008.838 E(ANGL)=2173.079 | | E(DIHE)=660.050 E(IMPR)=131.931 E(VDW )=1687.205 E(ELEC)=-23818.300 | | E(HARM)=1699.759 E(CDIH)=14.796 E(NCS )=0.000 E(NOE )=53.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1292.337 E(kin)=430.292 temperature=25.455 | | Etotal =1002.866 grad(E)=1.433 E(BOND)=196.972 E(ANGL)=165.531 | | E(DIHE)=5.579 E(IMPR)=9.330 E(VDW )=107.283 E(ELEC)=327.696 | | E(HARM)=492.063 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=9.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5531.799 E(kin)=8355.189 temperature=494.272 | | Etotal =-13886.988 grad(E)=35.342 E(BOND)=3122.282 E(ANGL)=2189.517 | | E(DIHE)=662.166 E(IMPR)=141.423 E(VDW )=1737.711 E(ELEC)=-23614.374 | | E(HARM)=1803.999 E(CDIH)=16.824 E(NCS )=0.000 E(NOE )=53.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5614.172 E(kin)=8433.757 temperature=498.920 | | Etotal =-14047.929 grad(E)=35.055 E(BOND)=3079.055 E(ANGL)=2218.188 | | E(DIHE)=662.300 E(IMPR)=133.177 E(VDW )=1693.554 E(ELEC)=-23707.901 | | E(HARM)=1795.588 E(CDIH)=17.920 E(NCS )=0.000 E(NOE )=60.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.975 E(kin)=81.980 temperature=4.850 | | Etotal =98.918 grad(E)=0.499 E(BOND)=113.826 E(ANGL)=55.182 | | E(DIHE)=2.686 E(IMPR)=6.014 E(VDW )=41.793 E(ELEC)=94.972 | | E(HARM)=41.649 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=4.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6035.210 E(kin)=8240.002 temperature=487.458 | | Etotal =-14275.211 grad(E)=34.687 E(BOND)=3032.243 E(ANGL)=2188.115 | | E(DIHE)=660.800 E(IMPR)=132.346 E(VDW )=1689.322 E(ELEC)=-23781.501 | | E(HARM)=1731.702 E(CDIH)=15.837 E(NCS )=0.000 E(NOE )=55.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1096.678 E(kin)=380.059 temperature=22.483 | | Etotal =836.411 grad(E)=1.233 E(BOND)=176.861 E(ANGL)=140.478 | | E(DIHE)=4.927 E(IMPR)=8.392 E(VDW )=90.908 E(ELEC)=278.038 | | E(HARM)=405.014 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=8.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5705.033 E(kin)=8747.236 temperature=517.464 | | Etotal =-14452.269 grad(E)=33.646 E(BOND)=2735.576 E(ANGL)=2173.074 | | E(DIHE)=650.107 E(IMPR)=126.593 E(VDW )=1732.548 E(ELEC)=-23632.775 | | E(HARM)=1686.524 E(CDIH)=17.662 E(NCS )=0.000 E(NOE )=58.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5590.952 E(kin)=8489.962 temperature=502.245 | | Etotal =-14080.914 grad(E)=35.044 E(BOND)=3066.397 E(ANGL)=2231.707 | | E(DIHE)=662.291 E(IMPR)=127.963 E(VDW )=1750.279 E(ELEC)=-23758.694 | | E(HARM)=1761.912 E(CDIH)=18.203 E(NCS )=0.000 E(NOE )=59.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.486 E(kin)=85.714 temperature=5.071 | | Etotal =115.472 grad(E)=0.588 E(BOND)=114.761 E(ANGL)=63.203 | | E(DIHE)=6.280 E(IMPR)=8.441 E(VDW )=15.377 E(ELEC)=95.728 | | E(HARM)=33.562 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=10.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5924.145 E(kin)=8302.492 temperature=491.154 | | Etotal =-14226.637 grad(E)=34.776 E(BOND)=3040.782 E(ANGL)=2199.013 | | E(DIHE)=661.173 E(IMPR)=131.250 E(VDW )=1704.561 E(ELEC)=-23775.799 | | E(HARM)=1739.254 E(CDIH)=16.429 E(NCS )=0.000 E(NOE )=56.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=969.557 E(kin)=349.121 temperature=20.653 | | Etotal =731.505 grad(E)=1.118 E(BOND)=164.229 E(ANGL)=127.104 | | E(DIHE)=5.337 E(IMPR)=8.616 E(VDW )=83.391 E(ELEC)=245.697 | | E(HARM)=351.397 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=9.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : -0.04959 -0.02758 -0.03941 ang. mom. [amu A/ps] : -64107.17315 174834.39241-127184.31503 kin. ener. [Kcal/mol] : 1.61715 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5671 SELRPN: 0 atoms have been selected out of 5671 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : -0.00707 0.03974 -0.00741 ang. mom. [amu A/ps] :-144811.56277 37731.23275 171911.85398 kin. ener. [Kcal/mol] : 0.57062 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14759 exclusions, 5050 interactions(1-4) and 9709 GB exclusions NBONDS: found 770184 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6412.497 E(kin)=8426.081 temperature=498.465 | | Etotal =-14838.578 grad(E)=33.198 E(BOND)=2735.576 E(ANGL)=2173.074 | | E(DIHE)=1950.322 E(IMPR)=126.593 E(VDW )=1732.548 E(ELEC)=-23632.775 | | E(HARM)=0.000 E(CDIH)=17.662 E(NCS )=0.000 E(NOE )=58.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5185.705 E(kin)=8427.244 temperature=498.534 | | Etotal =-13612.949 grad(E)=34.386 E(BOND)=2957.485 E(ANGL)=2306.724 | | E(DIHE)=1816.515 E(IMPR)=148.140 E(VDW )=1336.395 E(ELEC)=-22265.168 | | E(HARM)=0.000 E(CDIH)=19.690 E(NCS )=0.000 E(NOE )=67.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5769.973 E(kin)=8301.167 temperature=491.076 | | Etotal =-14071.140 grad(E)=33.910 E(BOND)=2986.675 E(ANGL)=2296.588 | | E(DIHE)=1869.252 E(IMPR)=142.187 E(VDW )=1659.415 E(ELEC)=-23102.007 | | E(HARM)=0.000 E(CDIH)=17.800 E(NCS )=0.000 E(NOE )=58.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=422.038 E(kin)=88.907 temperature=5.260 | | Etotal =413.427 grad(E)=0.477 E(BOND)=117.481 E(ANGL)=91.623 | | E(DIHE)=35.592 E(IMPR)=10.474 E(VDW )=195.189 E(ELEC)=494.775 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=8.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4278.729 E(kin)=8361.850 temperature=494.666 | | Etotal =-12640.579 grad(E)=35.504 E(BOND)=3040.483 E(ANGL)=2622.203 | | E(DIHE)=1880.550 E(IMPR)=169.687 E(VDW )=645.315 E(ELEC)=-21075.320 | | E(HARM)=0.000 E(CDIH)=18.389 E(NCS )=0.000 E(NOE )=58.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4764.392 E(kin)=8340.124 temperature=493.381 | | Etotal =-13104.516 grad(E)=34.833 E(BOND)=3068.293 E(ANGL)=2456.957 | | E(DIHE)=1833.998 E(IMPR)=163.915 E(VDW )=954.570 E(ELEC)=-21661.263 | | E(HARM)=0.000 E(CDIH)=19.615 E(NCS )=0.000 E(NOE )=59.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=271.167 E(kin)=57.183 temperature=3.383 | | Etotal =288.982 grad(E)=0.395 E(BOND)=90.116 E(ANGL)=87.180 | | E(DIHE)=21.858 E(IMPR)=7.161 E(VDW )=215.828 E(ELEC)=387.685 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=2.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5267.182 E(kin)=8320.646 temperature=492.228 | | Etotal =-13587.828 grad(E)=34.371 E(BOND)=3027.484 E(ANGL)=2376.773 | | E(DIHE)=1851.625 E(IMPR)=153.051 E(VDW )=1306.992 E(ELEC)=-22381.635 | | E(HARM)=0.000 E(CDIH)=18.707 E(NCS )=0.000 E(NOE )=59.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=615.323 E(kin)=77.244 temperature=4.570 | | Etotal =600.672 grad(E)=0.636 E(BOND)=112.369 E(ANGL)=120.113 | | E(DIHE)=34.395 E(IMPR)=14.090 E(VDW )=408.096 E(ELEC)=846.456 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=6.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3915.012 E(kin)=8435.532 temperature=499.025 | | Etotal =-12350.544 grad(E)=36.089 E(BOND)=3069.447 E(ANGL)=2724.098 | | E(DIHE)=1847.113 E(IMPR)=190.506 E(VDW )=449.675 E(ELEC)=-20714.440 | | E(HARM)=0.000 E(CDIH)=20.004 E(NCS )=0.000 E(NOE )=63.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4059.199 E(kin)=8411.991 temperature=497.632 | | Etotal =-12471.190 grad(E)=35.489 E(BOND)=3133.268 E(ANGL)=2583.095 | | E(DIHE)=1866.813 E(IMPR)=181.702 E(VDW )=547.687 E(ELEC)=-20862.951 | | E(HARM)=0.000 E(CDIH)=18.528 E(NCS )=0.000 E(NOE )=60.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.794 E(kin)=78.166 temperature=4.624 | | Etotal =109.001 grad(E)=0.441 E(BOND)=98.472 E(ANGL)=69.978 | | E(DIHE)=12.544 E(IMPR)=8.167 E(VDW )=71.033 E(ELEC)=138.503 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=8.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4864.521 E(kin)=8351.094 temperature=494.029 | | Etotal =-13215.615 grad(E)=34.744 E(BOND)=3062.745 E(ANGL)=2445.547 | | E(DIHE)=1856.688 E(IMPR)=162.601 E(VDW )=1053.891 E(ELEC)=-21875.407 | | E(HARM)=0.000 E(CDIH)=18.648 E(NCS )=0.000 E(NOE )=59.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=761.452 E(kin)=88.705 temperature=5.248 | | Etotal =722.207 grad(E)=0.782 E(BOND)=118.898 E(ANGL)=143.910 | | E(DIHE)=29.873 E(IMPR)=18.358 E(VDW )=490.745 E(ELEC)=998.291 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=7.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3810.463 E(kin)=8335.367 temperature=493.099 | | Etotal =-12145.830 grad(E)=36.423 E(BOND)=3128.945 E(ANGL)=2668.556 | | E(DIHE)=1867.798 E(IMPR)=172.208 E(VDW )=499.748 E(ELEC)=-20565.846 | | E(HARM)=0.000 E(CDIH)=20.289 E(NCS )=0.000 E(NOE )=62.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3871.211 E(kin)=8439.076 temperature=499.234 | | Etotal =-12310.287 grad(E)=35.661 E(BOND)=3137.155 E(ANGL)=2603.183 | | E(DIHE)=1874.217 E(IMPR)=177.093 E(VDW )=449.682 E(ELEC)=-20635.181 | | E(HARM)=0.000 E(CDIH)=19.608 E(NCS )=0.000 E(NOE )=63.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.248 E(kin)=79.140 temperature=4.682 | | Etotal =89.423 grad(E)=0.560 E(BOND)=89.845 E(ANGL)=71.439 | | E(DIHE)=13.266 E(IMPR)=5.830 E(VDW )=45.160 E(ELEC)=94.428 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=4.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4616.194 E(kin)=8373.090 temperature=495.331 | | Etotal =-12989.283 grad(E)=34.973 E(BOND)=3081.348 E(ANGL)=2484.956 | | E(DIHE)=1861.070 E(IMPR)=166.224 E(VDW )=902.838 E(ELEC)=-21565.350 | | E(HARM)=0.000 E(CDIH)=18.888 E(NCS )=0.000 E(NOE )=60.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=787.555 E(kin)=94.439 temperature=5.587 | | Etotal =739.503 grad(E)=0.834 E(BOND)=116.871 E(ANGL)=146.519 | | E(DIHE)=27.765 E(IMPR)=17.339 E(VDW )=499.583 E(ELEC)=1018.859 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=6.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3724.427 E(kin)=8523.586 temperature=504.234 | | Etotal =-12248.013 grad(E)=35.227 E(BOND)=3058.921 E(ANGL)=2553.007 | | E(DIHE)=1883.882 E(IMPR)=178.311 E(VDW )=454.553 E(ELEC)=-20454.070 | | E(HARM)=0.000 E(CDIH)=22.670 E(NCS )=0.000 E(NOE )=54.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3738.181 E(kin)=8442.548 temperature=499.440 | | Etotal =-12180.729 grad(E)=35.724 E(BOND)=3148.953 E(ANGL)=2627.004 | | E(DIHE)=1879.256 E(IMPR)=174.086 E(VDW )=437.091 E(ELEC)=-20529.449 | | E(HARM)=0.000 E(CDIH)=20.867 E(NCS )=0.000 E(NOE )=61.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.527 E(kin)=69.028 temperature=4.084 | | Etotal =69.907 grad(E)=0.475 E(BOND)=70.148 E(ANGL)=62.306 | | E(DIHE)=12.146 E(IMPR)=9.718 E(VDW )=18.822 E(ELEC)=67.697 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=4.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4440.591 E(kin)=8386.981 temperature=496.152 | | Etotal =-12827.572 grad(E)=35.123 E(BOND)=3094.869 E(ANGL)=2513.365 | | E(DIHE)=1864.707 E(IMPR)=167.797 E(VDW )=809.689 E(ELEC)=-21358.170 | | E(HARM)=0.000 E(CDIH)=19.284 E(NCS )=0.000 E(NOE )=60.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=787.204 E(kin)=94.127 temperature=5.568 | | Etotal =736.933 grad(E)=0.832 E(BOND)=112.439 E(ANGL)=145.530 | | E(DIHE)=26.441 E(IMPR)=16.410 E(VDW )=484.195 E(ELEC)=1001.534 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=6.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3678.865 E(kin)=8427.498 temperature=498.549 | | Etotal =-12106.363 grad(E)=35.691 E(BOND)=3210.294 E(ANGL)=2546.851 | | E(DIHE)=1876.415 E(IMPR)=180.876 E(VDW )=459.539 E(ELEC)=-20460.742 | | E(HARM)=0.000 E(CDIH)=17.511 E(NCS )=0.000 E(NOE )=62.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3685.382 E(kin)=8444.778 temperature=499.572 | | Etotal =-12130.160 grad(E)=35.753 E(BOND)=3161.952 E(ANGL)=2625.520 | | E(DIHE)=1872.097 E(IMPR)=178.450 E(VDW )=466.111 E(ELEC)=-20514.787 | | E(HARM)=0.000 E(CDIH)=19.582 E(NCS )=0.000 E(NOE )=60.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.753 E(kin)=62.347 temperature=3.688 | | Etotal =61.178 grad(E)=0.321 E(BOND)=87.975 E(ANGL)=54.252 | | E(DIHE)=4.955 E(IMPR)=5.235 E(VDW )=14.359 E(ELEC)=62.908 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=7.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4314.723 E(kin)=8396.614 temperature=496.722 | | Etotal =-12711.337 grad(E)=35.228 E(BOND)=3106.049 E(ANGL)=2532.058 | | E(DIHE)=1865.939 E(IMPR)=169.572 E(VDW )=752.426 E(ELEC)=-21217.606 | | E(HARM)=0.000 E(CDIH)=19.333 E(NCS )=0.000 E(NOE )=60.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=771.817 E(kin)=92.168 temperature=5.452 | | Etotal =721.620 grad(E)=0.805 E(BOND)=111.581 E(ANGL)=141.020 | | E(DIHE)=24.378 E(IMPR)=15.644 E(VDW )=460.218 E(ELEC)=967.131 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=6.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3694.916 E(kin)=8457.058 temperature=500.298 | | Etotal =-12151.974 grad(E)=35.746 E(BOND)=3094.846 E(ANGL)=2635.919 | | E(DIHE)=1846.095 E(IMPR)=177.577 E(VDW )=445.595 E(ELEC)=-20450.691 | | E(HARM)=0.000 E(CDIH)=25.447 E(NCS )=0.000 E(NOE )=73.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3608.183 E(kin)=8455.571 temperature=500.210 | | Etotal =-12063.753 grad(E)=35.853 E(BOND)=3167.907 E(ANGL)=2618.909 | | E(DIHE)=1851.442 E(IMPR)=183.727 E(VDW )=469.268 E(ELEC)=-20439.719 | | E(HARM)=0.000 E(CDIH)=21.407 E(NCS )=0.000 E(NOE )=63.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.819 E(kin)=60.338 temperature=3.569 | | Etotal =70.271 grad(E)=0.260 E(BOND)=82.247 E(ANGL)=43.761 | | E(DIHE)=12.300 E(IMPR)=4.729 E(VDW )=27.749 E(ELEC)=74.717 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=7.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4213.788 E(kin)=8405.037 temperature=497.221 | | Etotal =-12618.825 grad(E)=35.318 E(BOND)=3114.886 E(ANGL)=2544.465 | | E(DIHE)=1863.868 E(IMPR)=171.594 E(VDW )=711.975 E(ELEC)=-21106.480 | | E(HARM)=0.000 E(CDIH)=19.629 E(NCS )=0.000 E(NOE )=61.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=756.255 E(kin)=90.704 temperature=5.366 | | Etotal =705.975 grad(E)=0.783 E(BOND)=110.030 E(ANGL)=135.067 | | E(DIHE)=23.595 E(IMPR)=15.411 E(VDW )=437.574 E(ELEC)=936.277 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=6.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3593.533 E(kin)=8407.187 temperature=497.348 | | Etotal =-12000.720 grad(E)=35.966 E(BOND)=3236.823 E(ANGL)=2653.940 | | E(DIHE)=1839.607 E(IMPR)=186.584 E(VDW )=495.099 E(ELEC)=-20488.630 | | E(HARM)=0.000 E(CDIH)=23.742 E(NCS )=0.000 E(NOE )=52.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3662.900 E(kin)=8439.264 temperature=499.245 | | Etotal =-12102.164 grad(E)=35.755 E(BOND)=3148.438 E(ANGL)=2597.287 | | E(DIHE)=1834.423 E(IMPR)=178.163 E(VDW )=453.608 E(ELEC)=-20406.028 | | E(HARM)=0.000 E(CDIH)=24.049 E(NCS )=0.000 E(NOE )=67.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.738 E(kin)=57.963 temperature=3.429 | | Etotal =63.966 grad(E)=0.294 E(BOND)=78.537 E(ANGL)=54.793 | | E(DIHE)=8.238 E(IMPR)=5.299 E(VDW )=19.682 E(ELEC)=65.964 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=5.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4144.927 E(kin)=8409.315 temperature=497.474 | | Etotal =-12554.242 grad(E)=35.372 E(BOND)=3119.080 E(ANGL)=2551.068 | | E(DIHE)=1860.187 E(IMPR)=172.415 E(VDW )=679.679 E(ELEC)=-21018.923 | | E(HARM)=0.000 E(CDIH)=20.182 E(NCS )=0.000 E(NOE )=62.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=730.548 E(kin)=88.016 temperature=5.207 | | Etotal =682.502 grad(E)=0.754 E(BOND)=107.179 E(ANGL)=129.008 | | E(DIHE)=24.299 E(IMPR)=14.698 E(VDW )=418.194 E(ELEC)=906.225 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=7.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3359.758 E(kin)=8497.419 temperature=502.686 | | Etotal =-11857.177 grad(E)=35.825 E(BOND)=3224.685 E(ANGL)=2577.453 | | E(DIHE)=1858.372 E(IMPR)=189.566 E(VDW )=478.621 E(ELEC)=-20297.780 | | E(HARM)=0.000 E(CDIH)=30.717 E(NCS )=0.000 E(NOE )=81.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3462.229 E(kin)=8424.744 temperature=498.386 | | Etotal =-11886.973 grad(E)=35.956 E(BOND)=3189.983 E(ANGL)=2665.212 | | E(DIHE)=1854.922 E(IMPR)=182.922 E(VDW )=488.422 E(ELEC)=-20352.563 | | E(HARM)=0.000 E(CDIH)=20.527 E(NCS )=0.000 E(NOE )=63.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.524 E(kin)=47.120 temperature=2.788 | | Etotal =74.364 grad(E)=0.221 E(BOND)=89.702 E(ANGL)=54.095 | | E(DIHE)=7.518 E(IMPR)=7.441 E(VDW )=19.706 E(ELEC)=93.474 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=7.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4069.072 E(kin)=8411.029 temperature=497.575 | | Etotal =-12480.101 grad(E)=35.437 E(BOND)=3126.958 E(ANGL)=2563.750 | | E(DIHE)=1859.602 E(IMPR)=173.583 E(VDW )=658.428 E(ELEC)=-20944.883 | | E(HARM)=0.000 E(CDIH)=20.220 E(NCS )=0.000 E(NOE )=62.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=721.772 E(kin)=84.595 temperature=5.004 | | Etotal =677.231 grad(E)=0.738 E(BOND)=107.711 E(ANGL)=128.085 | | E(DIHE)=23.105 E(IMPR)=14.460 E(VDW )=398.887 E(ELEC)=880.239 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=7.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3418.922 E(kin)=8533.566 temperature=504.824 | | Etotal =-11952.487 grad(E)=35.940 E(BOND)=3278.037 E(ANGL)=2603.229 | | E(DIHE)=1837.080 E(IMPR)=184.032 E(VDW )=440.641 E(ELEC)=-20379.021 | | E(HARM)=0.000 E(CDIH)=20.759 E(NCS )=0.000 E(NOE )=62.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3370.932 E(kin)=8461.250 temperature=500.546 | | Etotal =-11832.182 grad(E)=36.062 E(BOND)=3181.379 E(ANGL)=2620.006 | | E(DIHE)=1831.162 E(IMPR)=180.122 E(VDW )=469.868 E(ELEC)=-20205.446 | | E(HARM)=0.000 E(CDIH)=20.407 E(NCS )=0.000 E(NOE )=70.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.180 E(kin)=53.723 temperature=3.178 | | Etotal =59.595 grad(E)=0.186 E(BOND)=78.474 E(ANGL)=38.227 | | E(DIHE)=11.402 E(IMPR)=8.938 E(VDW )=17.882 E(ELEC)=68.442 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=8.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3999.258 E(kin)=8416.051 temperature=497.872 | | Etotal =-12415.309 grad(E)=35.500 E(BOND)=3132.400 E(ANGL)=2569.376 | | E(DIHE)=1856.758 E(IMPR)=174.237 E(VDW )=639.572 E(ELEC)=-20870.939 | | E(HARM)=0.000 E(CDIH)=20.239 E(NCS )=0.000 E(NOE )=63.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=716.089 E(kin)=83.404 temperature=4.934 | | Etotal =671.502 grad(E)=0.727 E(BOND)=106.413 E(ANGL)=123.273 | | E(DIHE)=23.797 E(IMPR)=14.143 E(VDW )=382.664 E(ELEC)=864.301 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=7.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3427.791 E(kin)=8397.469 temperature=496.773 | | Etotal =-11825.259 grad(E)=36.475 E(BOND)=3317.314 E(ANGL)=2622.282 | | E(DIHE)=1849.628 E(IMPR)=175.039 E(VDW )=499.130 E(ELEC)=-20371.321 | | E(HARM)=0.000 E(CDIH)=26.972 E(NCS )=0.000 E(NOE )=55.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3459.758 E(kin)=8450.642 temperature=499.918 | | Etotal =-11910.399 grad(E)=36.042 E(BOND)=3178.279 E(ANGL)=2617.635 | | E(DIHE)=1844.138 E(IMPR)=180.622 E(VDW )=484.787 E(ELEC)=-20297.037 | | E(HARM)=0.000 E(CDIH)=20.995 E(NCS )=0.000 E(NOE )=60.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.361 E(kin)=53.115 temperature=3.142 | | Etotal =62.234 grad(E)=0.186 E(BOND)=69.038 E(ANGL)=66.141 | | E(DIHE)=14.112 E(IMPR)=5.922 E(VDW )=21.024 E(ELEC)=59.507 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=8.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3950.212 E(kin)=8419.196 temperature=498.058 | | Etotal =-12369.409 grad(E)=35.549 E(BOND)=3136.571 E(ANGL)=2573.763 | | E(DIHE)=1855.611 E(IMPR)=174.817 E(VDW )=625.501 E(ELEC)=-20818.767 | | E(HARM)=0.000 E(CDIH)=20.308 E(NCS )=0.000 E(NOE )=62.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=700.264 E(kin)=81.727 temperature=4.835 | | Etotal =656.768 grad(E)=0.713 E(BOND)=104.411 E(ANGL)=120.020 | | E(DIHE)=23.368 E(IMPR)=13.726 E(VDW )=367.614 E(ELEC)=840.624 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=7.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3348.088 E(kin)=8400.645 temperature=496.961 | | Etotal =-11748.734 grad(E)=36.247 E(BOND)=3238.203 E(ANGL)=2672.042 | | E(DIHE)=1827.713 E(IMPR)=177.804 E(VDW )=376.683 E(ELEC)=-20117.760 | | E(HARM)=0.000 E(CDIH)=20.078 E(NCS )=0.000 E(NOE )=56.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3406.314 E(kin)=8440.900 temperature=499.342 | | Etotal =-11847.215 grad(E)=36.105 E(BOND)=3192.295 E(ANGL)=2611.798 | | E(DIHE)=1844.811 E(IMPR)=180.658 E(VDW )=450.020 E(ELEC)=-20212.460 | | E(HARM)=0.000 E(CDIH)=17.577 E(NCS )=0.000 E(NOE )=68.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.586 E(kin)=51.283 temperature=3.034 | | Etotal =66.858 grad(E)=0.262 E(BOND)=68.097 E(ANGL)=52.696 | | E(DIHE)=8.997 E(IMPR)=3.851 E(VDW )=41.079 E(ELEC)=76.055 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=6.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3904.888 E(kin)=8421.005 temperature=498.165 | | Etotal =-12325.892 grad(E)=35.595 E(BOND)=3141.215 E(ANGL)=2576.933 | | E(DIHE)=1854.711 E(IMPR)=175.304 E(VDW )=610.877 E(ELEC)=-20768.241 | | E(HARM)=0.000 E(CDIH)=20.080 E(NCS )=0.000 E(NOE )=63.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=687.198 E(kin)=79.861 temperature=4.724 | | Etotal =645.446 grad(E)=0.703 E(BOND)=103.038 E(ANGL)=116.389 | | E(DIHE)=22.720 E(IMPR)=13.287 E(VDW )=355.487 E(ELEC)=822.389 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=7.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3281.847 E(kin)=8528.092 temperature=504.500 | | Etotal =-11809.939 grad(E)=35.822 E(BOND)=3199.241 E(ANGL)=2543.304 | | E(DIHE)=1839.774 E(IMPR)=171.757 E(VDW )=592.035 E(ELEC)=-20260.444 | | E(HARM)=0.000 E(CDIH)=21.329 E(NCS )=0.000 E(NOE )=83.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3297.009 E(kin)=8446.090 temperature=499.649 | | Etotal =-11743.099 grad(E)=36.227 E(BOND)=3195.419 E(ANGL)=2604.275 | | E(DIHE)=1837.739 E(IMPR)=179.531 E(VDW )=481.265 E(ELEC)=-20124.953 | | E(HARM)=0.000 E(CDIH)=17.332 E(NCS )=0.000 E(NOE )=66.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.188 E(kin)=64.950 temperature=3.842 | | Etotal =69.321 grad(E)=0.379 E(BOND)=87.034 E(ANGL)=43.043 | | E(DIHE)=10.276 E(IMPR)=6.807 E(VDW )=78.008 E(ELEC)=101.513 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=7.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3858.128 E(kin)=8422.934 temperature=498.279 | | Etotal =-12281.062 grad(E)=35.644 E(BOND)=3145.384 E(ANGL)=2579.036 | | E(DIHE)=1853.405 E(IMPR)=175.629 E(VDW )=600.907 E(ELEC)=-20718.757 | | E(HARM)=0.000 E(CDIH)=19.869 E(NCS )=0.000 E(NOE )=63.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=679.876 E(kin)=79.097 temperature=4.679 | | Etotal =639.564 grad(E)=0.704 E(BOND)=102.915 E(ANGL)=112.694 | | E(DIHE)=22.474 E(IMPR)=12.953 E(VDW )=343.964 E(ELEC)=808.996 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=7.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3449.376 E(kin)=8480.398 temperature=501.679 | | Etotal =-11929.774 grad(E)=35.736 E(BOND)=3162.227 E(ANGL)=2581.541 | | E(DIHE)=1839.660 E(IMPR)=167.457 E(VDW )=466.963 E(ELEC)=-20243.750 | | E(HARM)=0.000 E(CDIH)=30.077 E(NCS )=0.000 E(NOE )=66.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3392.778 E(kin)=8471.980 temperature=501.181 | | Etotal =-11864.758 grad(E)=36.123 E(BOND)=3178.675 E(ANGL)=2628.435 | | E(DIHE)=1842.934 E(IMPR)=182.193 E(VDW )=517.768 E(ELEC)=-20299.267 | | E(HARM)=0.000 E(CDIH)=18.944 E(NCS )=0.000 E(NOE )=65.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.746 E(kin)=50.785 temperature=3.004 | | Etotal =82.760 grad(E)=0.293 E(BOND)=76.205 E(ANGL)=43.453 | | E(DIHE)=7.412 E(IMPR)=7.541 E(VDW )=51.061 E(ELEC)=59.384 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=8.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3824.888 E(kin)=8426.438 temperature=498.487 | | Etotal =-12251.326 grad(E)=35.678 E(BOND)=3147.762 E(ANGL)=2582.565 | | E(DIHE)=1852.658 E(IMPR)=176.098 E(VDW )=594.969 E(ELEC)=-20688.794 | | E(HARM)=0.000 E(CDIH)=19.803 E(NCS )=0.000 E(NOE )=63.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=666.324 E(kin)=78.443 temperature=4.640 | | Etotal =625.946 grad(E)=0.694 E(BOND)=101.603 E(ANGL)=109.952 | | E(DIHE)=21.914 E(IMPR)=12.756 E(VDW )=332.423 E(ELEC)=787.179 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=7.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3336.846 E(kin)=8418.533 temperature=498.019 | | Etotal =-11755.379 grad(E)=36.030 E(BOND)=3171.286 E(ANGL)=2622.298 | | E(DIHE)=1829.111 E(IMPR)=186.166 E(VDW )=563.096 E(ELEC)=-20233.579 | | E(HARM)=0.000 E(CDIH)=21.019 E(NCS )=0.000 E(NOE )=85.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3406.941 E(kin)=8436.120 temperature=499.059 | | Etotal =-11843.060 grad(E)=36.054 E(BOND)=3176.697 E(ANGL)=2608.453 | | E(DIHE)=1836.188 E(IMPR)=177.361 E(VDW )=517.575 E(ELEC)=-20245.092 | | E(HARM)=0.000 E(CDIH)=19.892 E(NCS )=0.000 E(NOE )=65.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.659 E(kin)=57.498 temperature=3.401 | | Etotal =68.729 grad(E)=0.319 E(BOND)=74.012 E(ANGL)=44.111 | | E(DIHE)=5.210 E(IMPR)=9.032 E(VDW )=24.456 E(ELEC)=59.680 | | E(HARM)=0.000 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=5.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3797.025 E(kin)=8427.083 temperature=498.525 | | Etotal =-12224.108 grad(E)=35.703 E(BOND)=3149.691 E(ANGL)=2584.291 | | E(DIHE)=1851.560 E(IMPR)=176.182 E(VDW )=589.809 E(ELEC)=-20659.214 | | E(HARM)=0.000 E(CDIH)=19.809 E(NCS )=0.000 E(NOE )=63.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=652.163 E(kin)=77.261 temperature=4.571 | | Etotal =613.493 grad(E)=0.682 E(BOND)=100.261 E(ANGL)=107.028 | | E(DIHE)=21.607 E(IMPR)=12.546 E(VDW )=321.793 E(ELEC)=768.653 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=7.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3355.710 E(kin)=8483.889 temperature=501.885 | | Etotal =-11839.599 grad(E)=35.741 E(BOND)=3085.607 E(ANGL)=2649.259 | | E(DIHE)=1846.868 E(IMPR)=201.886 E(VDW )=466.127 E(ELEC)=-20166.059 | | E(HARM)=0.000 E(CDIH)=20.846 E(NCS )=0.000 E(NOE )=55.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3323.084 E(kin)=8456.936 temperature=500.291 | | Etotal =-11780.020 grad(E)=36.118 E(BOND)=3161.385 E(ANGL)=2614.585 | | E(DIHE)=1842.754 E(IMPR)=188.124 E(VDW )=526.175 E(ELEC)=-20199.748 | | E(HARM)=0.000 E(CDIH)=21.106 E(NCS )=0.000 E(NOE )=65.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.112 E(kin)=69.023 temperature=4.083 | | Etotal =72.111 grad(E)=0.275 E(BOND)=79.252 E(ANGL)=40.684 | | E(DIHE)=8.907 E(IMPR)=6.328 E(VDW )=51.825 E(ELEC)=56.466 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=8.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3767.404 E(kin)=8428.949 temperature=498.635 | | Etotal =-12196.353 grad(E)=35.729 E(BOND)=3150.422 E(ANGL)=2586.184 | | E(DIHE)=1851.009 E(IMPR)=176.928 E(VDW )=585.832 E(ELEC)=-20630.497 | | E(HARM)=0.000 E(CDIH)=19.890 E(NCS )=0.000 E(NOE )=63.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=641.841 E(kin)=77.111 temperature=4.562 | | Etotal =603.930 grad(E)=0.672 E(BOND)=99.119 E(ANGL)=104.385 | | E(DIHE)=21.147 E(IMPR)=12.587 E(VDW )=312.224 E(ELEC)=752.642 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=7.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3407.219 E(kin)=8400.824 temperature=496.971 | | Etotal =-11808.044 grad(E)=36.361 E(BOND)=3171.502 E(ANGL)=2676.722 | | E(DIHE)=1820.490 E(IMPR)=178.539 E(VDW )=443.382 E(ELEC)=-20166.380 | | E(HARM)=0.000 E(CDIH)=15.667 E(NCS )=0.000 E(NOE )=52.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3373.171 E(kin)=8459.307 temperature=500.431 | | Etotal =-11832.478 grad(E)=35.969 E(BOND)=3145.893 E(ANGL)=2638.552 | | E(DIHE)=1832.878 E(IMPR)=186.117 E(VDW )=401.385 E(ELEC)=-20129.022 | | E(HARM)=0.000 E(CDIH)=19.007 E(NCS )=0.000 E(NOE )=72.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.368 E(kin)=55.922 temperature=3.308 | | Etotal =63.403 grad(E)=0.286 E(BOND)=70.092 E(ANGL)=44.693 | | E(DIHE)=8.871 E(IMPR)=9.576 E(VDW )=37.680 E(ELEC)=60.686 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=11.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3744.214 E(kin)=8430.735 temperature=498.741 | | Etotal =-12174.948 grad(E)=35.743 E(BOND)=3150.156 E(ANGL)=2589.264 | | E(DIHE)=1849.943 E(IMPR)=177.469 E(VDW )=574.982 E(ELEC)=-20600.999 | | E(HARM)=0.000 E(CDIH)=19.838 E(NCS )=0.000 E(NOE )=64.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=629.601 E(kin)=76.363 temperature=4.517 | | Etotal =592.320 grad(E)=0.658 E(BOND)=97.657 E(ANGL)=102.590 | | E(DIHE)=21.065 E(IMPR)=12.617 E(VDW )=306.131 E(ELEC)=739.789 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=8.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3491.462 E(kin)=8419.872 temperature=498.098 | | Etotal =-11911.334 grad(E)=36.260 E(BOND)=3110.384 E(ANGL)=2592.744 | | E(DIHE)=1825.021 E(IMPR)=174.513 E(VDW )=497.495 E(ELEC)=-20190.430 | | E(HARM)=0.000 E(CDIH)=24.079 E(NCS )=0.000 E(NOE )=54.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3483.022 E(kin)=8462.288 temperature=500.607 | | Etotal =-11945.310 grad(E)=35.843 E(BOND)=3124.176 E(ANGL)=2606.711 | | E(DIHE)=1823.873 E(IMPR)=181.032 E(VDW )=438.881 E(ELEC)=-20203.144 | | E(HARM)=0.000 E(CDIH)=21.255 E(NCS )=0.000 E(NOE )=61.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.925 E(kin)=58.598 temperature=3.467 | | Etotal =81.998 grad(E)=0.212 E(BOND)=75.191 E(ANGL)=42.831 | | E(DIHE)=5.899 E(IMPR)=7.349 E(VDW )=33.833 E(ELEC)=52.460 | | E(HARM)=0.000 E(CDIH)=6.821 E(NCS )=0.000 E(NOE )=9.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3729.703 E(kin)=8432.488 temperature=498.845 | | Etotal =-12162.191 grad(E)=35.749 E(BOND)=3148.712 E(ANGL)=2590.234 | | E(DIHE)=1848.494 E(IMPR)=177.667 E(VDW )=567.421 E(ELEC)=-20578.896 | | E(HARM)=0.000 E(CDIH)=19.916 E(NCS )=0.000 E(NOE )=64.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=614.989 E(kin)=75.832 temperature=4.486 | | Etotal =578.353 grad(E)=0.642 E(BOND)=96.729 E(ANGL)=100.289 | | E(DIHE)=21.370 E(IMPR)=12.410 E(VDW )=299.242 E(ELEC)=724.804 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=8.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3643.377 E(kin)=8418.468 temperature=498.015 | | Etotal =-12061.845 grad(E)=36.025 E(BOND)=3026.946 E(ANGL)=2583.917 | | E(DIHE)=1843.238 E(IMPR)=190.412 E(VDW )=645.850 E(ELEC)=-20439.301 | | E(HARM)=0.000 E(CDIH)=30.441 E(NCS )=0.000 E(NOE )=56.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3579.316 E(kin)=8470.105 temperature=501.070 | | Etotal =-12049.421 grad(E)=35.751 E(BOND)=3132.085 E(ANGL)=2581.659 | | E(DIHE)=1837.283 E(IMPR)=190.186 E(VDW )=543.847 E(ELEC)=-20416.281 | | E(HARM)=0.000 E(CDIH)=22.659 E(NCS )=0.000 E(NOE )=59.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.675 E(kin)=54.414 temperature=3.219 | | Etotal =64.169 grad(E)=0.232 E(BOND)=69.327 E(ANGL)=49.335 | | E(DIHE)=10.656 E(IMPR)=6.484 E(VDW )=39.531 E(ELEC)=84.240 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=6.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3721.788 E(kin)=8434.467 temperature=498.962 | | Etotal =-12156.256 grad(E)=35.749 E(BOND)=3147.837 E(ANGL)=2589.782 | | E(DIHE)=1847.904 E(IMPR)=178.326 E(VDW )=566.180 E(ELEC)=-20570.337 | | E(HARM)=0.000 E(CDIH)=20.061 E(NCS )=0.000 E(NOE )=63.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=599.623 E(kin)=75.327 temperature=4.456 | | Etotal =563.683 grad(E)=0.627 E(BOND)=95.555 E(ANGL)=98.286 | | E(DIHE)=21.092 E(IMPR)=12.487 E(VDW )=291.449 E(ELEC)=706.670 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=8.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3583.930 E(kin)=8554.059 temperature=506.036 | | Etotal =-12137.989 grad(E)=35.284 E(BOND)=2941.975 E(ANGL)=2506.537 | | E(DIHE)=1860.443 E(IMPR)=186.083 E(VDW )=556.754 E(ELEC)=-20279.286 | | E(HARM)=0.000 E(CDIH)=16.363 E(NCS )=0.000 E(NOE )=73.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3628.277 E(kin)=8446.495 temperature=499.673 | | Etotal =-12074.772 grad(E)=35.687 E(BOND)=3115.024 E(ANGL)=2544.120 | | E(DIHE)=1849.702 E(IMPR)=185.149 E(VDW )=576.141 E(ELEC)=-20430.131 | | E(HARM)=0.000 E(CDIH)=20.832 E(NCS )=0.000 E(NOE )=64.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.929 E(kin)=58.046 temperature=3.434 | | Etotal =63.728 grad(E)=0.305 E(BOND)=60.294 E(ANGL)=53.013 | | E(DIHE)=11.631 E(IMPR)=8.035 E(VDW )=53.443 E(ELEC)=86.612 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=6.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3717.112 E(kin)=8435.069 temperature=498.997 | | Etotal =-12152.181 grad(E)=35.746 E(BOND)=3146.197 E(ANGL)=2587.499 | | E(DIHE)=1847.994 E(IMPR)=178.667 E(VDW )=566.678 E(ELEC)=-20563.327 | | E(HARM)=0.000 E(CDIH)=20.099 E(NCS )=0.000 E(NOE )=64.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=584.831 E(kin)=74.604 temperature=4.413 | | Etotal =549.882 grad(E)=0.615 E(BOND)=94.378 E(ANGL)=97.040 | | E(DIHE)=20.725 E(IMPR)=12.392 E(VDW )=284.329 E(ELEC)=689.727 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=8.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3492.767 E(kin)=8399.138 temperature=496.872 | | Etotal =-11891.905 grad(E)=35.872 E(BOND)=3076.602 E(ANGL)=2664.022 | | E(DIHE)=1831.634 E(IMPR)=196.247 E(VDW )=540.306 E(ELEC)=-20279.239 | | E(HARM)=0.000 E(CDIH)=22.255 E(NCS )=0.000 E(NOE )=56.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3596.668 E(kin)=8437.441 temperature=499.138 | | Etotal =-12034.109 grad(E)=35.764 E(BOND)=3116.264 E(ANGL)=2566.460 | | E(DIHE)=1829.643 E(IMPR)=188.414 E(VDW )=550.155 E(ELEC)=-20371.205 | | E(HARM)=0.000 E(CDIH)=18.823 E(NCS )=0.000 E(NOE )=67.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.050 E(kin)=60.572 temperature=3.583 | | Etotal =84.282 grad(E)=0.382 E(BOND)=64.511 E(ANGL)=57.586 | | E(DIHE)=16.863 E(IMPR)=6.291 E(VDW )=36.151 E(ELEC)=76.111 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=4.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3711.377 E(kin)=8435.182 temperature=499.004 | | Etotal =-12146.559 grad(E)=35.747 E(BOND)=3144.771 E(ANGL)=2586.497 | | E(DIHE)=1847.120 E(IMPR)=179.131 E(VDW )=565.891 E(ELEC)=-20554.178 | | E(HARM)=0.000 E(CDIH)=20.039 E(NCS )=0.000 E(NOE )=64.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=571.386 E(kin)=73.998 temperature=4.378 | | Etotal =537.533 grad(E)=0.606 E(BOND)=93.391 E(ANGL)=95.637 | | E(DIHE)=20.926 E(IMPR)=12.347 E(VDW )=277.611 E(ELEC)=674.551 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=8.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3588.283 E(kin)=8438.414 temperature=499.195 | | Etotal =-12026.697 grad(E)=35.773 E(BOND)=3059.513 E(ANGL)=2545.752 | | E(DIHE)=1831.888 E(IMPR)=186.144 E(VDW )=584.414 E(ELEC)=-20329.223 | | E(HARM)=0.000 E(CDIH)=20.790 E(NCS )=0.000 E(NOE )=74.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3546.341 E(kin)=8465.657 temperature=500.807 | | Etotal =-12011.999 grad(E)=35.868 E(BOND)=3131.869 E(ANGL)=2552.171 | | E(DIHE)=1822.857 E(IMPR)=186.513 E(VDW )=516.644 E(ELEC)=-20305.172 | | E(HARM)=0.000 E(CDIH)=20.406 E(NCS )=0.000 E(NOE )=62.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.584 E(kin)=42.438 temperature=2.511 | | Etotal =55.171 grad(E)=0.185 E(BOND)=64.972 E(ANGL)=47.853 | | E(DIHE)=11.569 E(IMPR)=9.109 E(VDW )=38.167 E(ELEC)=57.183 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=4.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3703.875 E(kin)=8436.567 temperature=499.086 | | Etotal =-12140.442 grad(E)=35.752 E(BOND)=3144.185 E(ANGL)=2584.937 | | E(DIHE)=1846.017 E(IMPR)=179.467 E(VDW )=563.653 E(ELEC)=-20542.859 | | E(HARM)=0.000 E(CDIH)=20.055 E(NCS )=0.000 E(NOE )=64.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=559.391 E(kin)=73.137 temperature=4.327 | | Etotal =526.053 grad(E)=0.594 E(BOND)=92.328 E(ANGL)=94.265 | | E(DIHE)=21.204 E(IMPR)=12.315 E(VDW )=271.544 E(ELEC)=661.192 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=8.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3546.730 E(kin)=8452.793 temperature=500.046 | | Etotal =-11999.523 grad(E)=35.742 E(BOND)=3130.595 E(ANGL)=2566.871 | | E(DIHE)=1831.735 E(IMPR)=189.725 E(VDW )=496.930 E(ELEC)=-20300.420 | | E(HARM)=0.000 E(CDIH)=15.415 E(NCS )=0.000 E(NOE )=69.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3507.265 E(kin)=8448.315 temperature=499.781 | | Etotal =-11955.580 grad(E)=35.835 E(BOND)=3128.796 E(ANGL)=2558.575 | | E(DIHE)=1837.672 E(IMPR)=184.117 E(VDW )=582.203 E(ELEC)=-20336.336 | | E(HARM)=0.000 E(CDIH)=22.000 E(NCS )=0.000 E(NOE )=67.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.346 E(kin)=52.982 temperature=3.134 | | Etotal =53.820 grad(E)=0.220 E(BOND)=66.767 E(ANGL)=47.116 | | E(DIHE)=11.225 E(IMPR)=5.761 E(VDW )=53.564 E(ELEC)=64.270 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=11.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3695.327 E(kin)=8437.078 temperature=499.116 | | Etotal =-12132.405 grad(E)=35.756 E(BOND)=3143.516 E(ANGL)=2583.791 | | E(DIHE)=1845.655 E(IMPR)=179.669 E(VDW )=564.459 E(ELEC)=-20533.880 | | E(HARM)=0.000 E(CDIH)=20.140 E(NCS )=0.000 E(NOE )=64.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=548.604 E(kin)=72.417 temperature=4.284 | | Etotal =515.992 grad(E)=0.583 E(BOND)=91.419 E(ANGL)=92.870 | | E(DIHE)=20.939 E(IMPR)=12.141 E(VDW )=265.837 E(ELEC)=648.168 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=8.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3492.314 E(kin)=8466.298 temperature=500.845 | | Etotal =-11958.612 grad(E)=35.772 E(BOND)=3137.752 E(ANGL)=2547.042 | | E(DIHE)=1835.320 E(IMPR)=185.543 E(VDW )=434.999 E(ELEC)=-20161.262 | | E(HARM)=0.000 E(CDIH)=11.185 E(NCS )=0.000 E(NOE )=50.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3486.128 E(kin)=8445.390 temperature=499.608 | | Etotal =-11931.518 grad(E)=35.814 E(BOND)=3114.083 E(ANGL)=2567.220 | | E(DIHE)=1837.830 E(IMPR)=189.991 E(VDW )=458.965 E(ELEC)=-20184.502 | | E(HARM)=0.000 E(CDIH)=20.055 E(NCS )=0.000 E(NOE )=64.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.989 E(kin)=41.851 temperature=2.476 | | Etotal =44.697 grad(E)=0.123 E(BOND)=56.773 E(ANGL)=30.768 | | E(DIHE)=5.975 E(IMPR)=4.868 E(VDW )=28.730 E(ELEC)=61.416 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=10.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3686.611 E(kin)=8437.424 temperature=499.137 | | Etotal =-12124.035 grad(E)=35.758 E(BOND)=3142.289 E(ANGL)=2583.100 | | E(DIHE)=1845.329 E(IMPR)=180.099 E(VDW )=560.064 E(ELEC)=-20519.323 | | E(HARM)=0.000 E(CDIH)=20.136 E(NCS )=0.000 E(NOE )=64.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=538.722 E(kin)=71.424 temperature=4.225 | | Etotal =506.802 grad(E)=0.571 E(BOND)=90.433 E(ANGL)=91.192 | | E(DIHE)=20.594 E(IMPR)=12.104 E(VDW )=261.158 E(ELEC)=638.473 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=8.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3523.687 E(kin)=8488.482 temperature=502.157 | | Etotal =-12012.169 grad(E)=35.613 E(BOND)=3100.642 E(ANGL)=2557.357 | | E(DIHE)=1837.439 E(IMPR)=176.224 E(VDW )=467.792 E(ELEC)=-20222.829 | | E(HARM)=0.000 E(CDIH)=12.228 E(NCS )=0.000 E(NOE )=58.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3527.499 E(kin)=8455.519 temperature=500.207 | | Etotal =-11983.017 grad(E)=35.734 E(BOND)=3116.514 E(ANGL)=2573.316 | | E(DIHE)=1822.555 E(IMPR)=185.163 E(VDW )=433.895 E(ELEC)=-20198.020 | | E(HARM)=0.000 E(CDIH)=20.135 E(NCS )=0.000 E(NOE )=63.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.299 E(kin)=52.670 temperature=3.116 | | Etotal =54.841 grad(E)=0.167 E(BOND)=59.070 E(ANGL)=37.177 | | E(DIHE)=7.588 E(IMPR)=7.547 E(VDW )=22.460 E(ELEC)=49.395 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=6.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3680.246 E(kin)=8438.148 temperature=499.179 | | Etotal =-12118.394 grad(E)=35.757 E(BOND)=3141.258 E(ANGL)=2582.709 | | E(DIHE)=1844.418 E(IMPR)=180.301 E(VDW )=555.017 E(ELEC)=-20506.471 | | E(HARM)=0.000 E(CDIH)=20.136 E(NCS )=0.000 E(NOE )=64.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=528.795 E(kin)=70.858 temperature=4.192 | | Etotal =497.452 grad(E)=0.561 E(BOND)=89.533 E(ANGL)=89.679 | | E(DIHE)=20.721 E(IMPR)=11.996 E(VDW )=257.113 E(ELEC)=628.811 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=8.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3460.517 E(kin)=8397.156 temperature=496.754 | | Etotal =-11857.673 grad(E)=36.220 E(BOND)=3118.286 E(ANGL)=2642.664 | | E(DIHE)=1852.024 E(IMPR)=208.371 E(VDW )=467.584 E(ELEC)=-20248.665 | | E(HARM)=0.000 E(CDIH)=22.144 E(NCS )=0.000 E(NOE )=79.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3488.556 E(kin)=8444.612 temperature=499.562 | | Etotal =-11933.168 grad(E)=35.759 E(BOND)=3116.665 E(ANGL)=2569.727 | | E(DIHE)=1830.521 E(IMPR)=184.737 E(VDW )=508.360 E(ELEC)=-20222.194 | | E(HARM)=0.000 E(CDIH)=19.033 E(NCS )=0.000 E(NOE )=59.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.693 E(kin)=68.090 temperature=4.028 | | Etotal =72.587 grad(E)=0.335 E(BOND)=65.979 E(ANGL)=50.976 | | E(DIHE)=11.506 E(IMPR)=8.508 E(VDW )=24.844 E(ELEC)=44.983 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=8.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3672.873 E(kin)=8438.397 temperature=499.194 | | Etotal =-12111.270 grad(E)=35.757 E(BOND)=3140.312 E(ANGL)=2582.210 | | E(DIHE)=1843.883 E(IMPR)=180.472 E(VDW )=553.223 E(ELEC)=-20495.537 | | E(HARM)=0.000 E(CDIH)=20.094 E(NCS )=0.000 E(NOE )=64.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=519.882 E(kin)=70.765 temperature=4.186 | | Etotal =489.298 grad(E)=0.554 E(BOND)=88.868 E(ANGL)=88.539 | | E(DIHE)=20.618 E(IMPR)=11.912 E(VDW )=252.326 E(ELEC)=619.082 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=8.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3597.224 E(kin)=8385.830 temperature=496.084 | | Etotal =-11983.054 grad(E)=35.977 E(BOND)=3105.707 E(ANGL)=2543.554 | | E(DIHE)=1819.406 E(IMPR)=201.400 E(VDW )=508.173 E(ELEC)=-20227.719 | | E(HARM)=0.000 E(CDIH)=16.376 E(NCS )=0.000 E(NOE )=50.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3535.656 E(kin)=8468.718 temperature=500.988 | | Etotal =-12004.374 grad(E)=35.666 E(BOND)=3098.672 E(ANGL)=2560.168 | | E(DIHE)=1828.563 E(IMPR)=193.891 E(VDW )=520.927 E(ELEC)=-20293.558 | | E(HARM)=0.000 E(CDIH)=19.372 E(NCS )=0.000 E(NOE )=67.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.614 E(kin)=54.059 temperature=3.198 | | Etotal =62.075 grad(E)=0.321 E(BOND)=62.413 E(ANGL)=41.916 | | E(DIHE)=13.284 E(IMPR)=7.235 E(VDW )=34.232 E(ELEC)=57.528 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=13.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3667.791 E(kin)=8439.520 temperature=499.261 | | Etotal =-12107.311 grad(E)=35.754 E(BOND)=3138.770 E(ANGL)=2581.393 | | E(DIHE)=1843.316 E(IMPR)=180.969 E(VDW )=552.026 E(ELEC)=-20488.056 | | E(HARM)=0.000 E(CDIH)=20.067 E(NCS )=0.000 E(NOE )=64.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=510.870 E(kin)=70.450 temperature=4.168 | | Etotal =480.724 grad(E)=0.547 E(BOND)=88.381 E(ANGL)=87.357 | | E(DIHE)=20.597 E(IMPR)=12.041 E(VDW )=247.772 E(ELEC)=608.806 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=8.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3404.317 E(kin)=8485.432 temperature=501.977 | | Etotal =-11889.749 grad(E)=35.720 E(BOND)=3099.664 E(ANGL)=2544.865 | | E(DIHE)=1837.350 E(IMPR)=179.022 E(VDW )=458.468 E(ELEC)=-20095.536 | | E(HARM)=0.000 E(CDIH)=30.802 E(NCS )=0.000 E(NOE )=55.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3503.551 E(kin)=8429.327 temperature=498.658 | | Etotal =-11932.877 grad(E)=35.664 E(BOND)=3115.349 E(ANGL)=2539.128 | | E(DIHE)=1829.441 E(IMPR)=187.214 E(VDW )=456.559 E(ELEC)=-20143.811 | | E(HARM)=0.000 E(CDIH)=21.151 E(NCS )=0.000 E(NOE )=62.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.997 E(kin)=45.784 temperature=2.708 | | Etotal =64.450 grad(E)=0.302 E(BOND)=60.678 E(ANGL)=43.732 | | E(DIHE)=7.937 E(IMPR)=8.441 E(VDW )=45.937 E(ELEC)=96.704 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=8.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3661.925 E(kin)=8439.156 temperature=499.239 | | Etotal =-12101.081 grad(E)=35.751 E(BOND)=3137.934 E(ANGL)=2579.884 | | E(DIHE)=1842.820 E(IMPR)=181.192 E(VDW )=548.617 E(ELEC)=-20475.762 | | E(HARM)=0.000 E(CDIH)=20.106 E(NCS )=0.000 E(NOE )=64.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=502.671 E(kin)=69.745 temperature=4.126 | | Etotal =473.327 grad(E)=0.541 E(BOND)=87.651 E(ANGL)=86.536 | | E(DIHE)=20.445 E(IMPR)=11.988 E(VDW )=244.106 E(ELEC)=601.517 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=8.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3400.435 E(kin)=8458.850 temperature=500.404 | | Etotal =-11859.285 grad(E)=35.372 E(BOND)=3198.590 E(ANGL)=2585.868 | | E(DIHE)=1800.074 E(IMPR)=189.546 E(VDW )=418.366 E(ELEC)=-20127.399 | | E(HARM)=0.000 E(CDIH)=23.499 E(NCS )=0.000 E(NOE )=52.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3444.388 E(kin)=8450.335 temperature=499.900 | | Etotal =-11894.723 grad(E)=35.703 E(BOND)=3093.074 E(ANGL)=2551.364 | | E(DIHE)=1825.993 E(IMPR)=184.317 E(VDW )=417.755 E(ELEC)=-20051.410 | | E(HARM)=0.000 E(CDIH)=22.583 E(NCS )=0.000 E(NOE )=61.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.784 E(kin)=54.881 temperature=3.247 | | Etotal =61.327 grad(E)=0.408 E(BOND)=63.708 E(ANGL)=57.286 | | E(DIHE)=17.011 E(IMPR)=3.386 E(VDW )=25.875 E(ELEC)=58.789 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=7.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3654.424 E(kin)=8439.541 temperature=499.262 | | Etotal =-12093.965 grad(E)=35.749 E(BOND)=3136.387 E(ANGL)=2578.900 | | E(DIHE)=1842.240 E(IMPR)=181.300 E(VDW )=544.104 E(ELEC)=-20461.129 | | E(HARM)=0.000 E(CDIH)=20.191 E(NCS )=0.000 E(NOE )=64.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=495.536 E(kin)=69.316 temperature=4.101 | | Etotal =466.755 grad(E)=0.537 E(BOND)=87.319 E(ANGL)=85.852 | | E(DIHE)=20.566 E(IMPR)=11.810 E(VDW )=241.094 E(ELEC)=596.205 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=8.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3495.630 E(kin)=8528.756 temperature=504.539 | | Etotal =-12024.386 grad(E)=35.146 E(BOND)=3141.921 E(ANGL)=2457.744 | | E(DIHE)=1833.051 E(IMPR)=191.136 E(VDW )=403.645 E(ELEC)=-20120.137 | | E(HARM)=0.000 E(CDIH)=17.305 E(NCS )=0.000 E(NOE )=50.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3401.458 E(kin)=8464.897 temperature=500.762 | | Etotal =-11866.354 grad(E)=35.794 E(BOND)=3108.584 E(ANGL)=2571.172 | | E(DIHE)=1810.981 E(IMPR)=192.513 E(VDW )=418.326 E(ELEC)=-20047.554 | | E(HARM)=0.000 E(CDIH)=20.869 E(NCS )=0.000 E(NOE )=58.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.844 E(kin)=53.504 temperature=3.165 | | Etotal =73.490 grad(E)=0.391 E(BOND)=56.724 E(ANGL)=60.595 | | E(DIHE)=12.241 E(IMPR)=5.870 E(VDW )=21.042 E(ELEC)=49.843 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=6.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3645.992 E(kin)=8440.386 temperature=499.312 | | Etotal =-12086.378 grad(E)=35.751 E(BOND)=3135.460 E(ANGL)=2578.643 | | E(DIHE)=1841.198 E(IMPR)=181.674 E(VDW )=539.912 E(ELEC)=-20447.343 | | E(HARM)=0.000 E(CDIH)=20.214 E(NCS )=0.000 E(NOE )=63.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=489.365 E(kin)=68.998 temperature=4.082 | | Etotal =460.920 grad(E)=0.532 E(BOND)=86.618 E(ANGL)=85.142 | | E(DIHE)=21.103 E(IMPR)=11.833 E(VDW )=238.145 E(ELEC)=590.936 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=8.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3508.834 E(kin)=8476.161 temperature=501.428 | | Etotal =-11984.995 grad(E)=35.362 E(BOND)=3172.485 E(ANGL)=2478.355 | | E(DIHE)=1825.223 E(IMPR)=185.315 E(VDW )=452.317 E(ELEC)=-20178.447 | | E(HARM)=0.000 E(CDIH)=22.971 E(NCS )=0.000 E(NOE )=56.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3494.477 E(kin)=8453.313 temperature=500.076 | | Etotal =-11947.790 grad(E)=35.718 E(BOND)=3093.226 E(ANGL)=2528.024 | | E(DIHE)=1825.222 E(IMPR)=188.968 E(VDW )=444.202 E(ELEC)=-20111.178 | | E(HARM)=0.000 E(CDIH)=16.738 E(NCS )=0.000 E(NOE )=67.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.326 E(kin)=52.684 temperature=3.117 | | Etotal =55.461 grad(E)=0.340 E(BOND)=58.803 E(ANGL)=42.674 | | E(DIHE)=5.002 E(IMPR)=4.355 E(VDW )=16.423 E(ELEC)=48.259 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=6.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3641.104 E(kin)=8440.803 temperature=499.336 | | Etotal =-12081.908 grad(E)=35.750 E(BOND)=3134.098 E(ANGL)=2577.010 | | E(DIHE)=1840.683 E(IMPR)=181.909 E(VDW )=536.824 E(ELEC)=-20436.499 | | E(HARM)=0.000 E(CDIH)=20.102 E(NCS )=0.000 E(NOE )=63.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=482.162 E(kin)=68.570 temperature=4.056 | | Etotal =454.195 grad(E)=0.527 E(BOND)=86.185 E(ANGL)=84.581 | | E(DIHE)=20.970 E(IMPR)=11.738 E(VDW )=234.901 E(ELEC)=584.418 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=8.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3472.271 E(kin)=8480.088 temperature=501.660 | | Etotal =-11952.358 grad(E)=35.424 E(BOND)=3101.141 E(ANGL)=2496.528 | | E(DIHE)=1829.213 E(IMPR)=184.938 E(VDW )=440.660 E(ELEC)=-20082.332 | | E(HARM)=0.000 E(CDIH)=14.678 E(NCS )=0.000 E(NOE )=62.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3481.970 E(kin)=8447.504 temperature=499.733 | | Etotal =-11929.474 grad(E)=35.652 E(BOND)=3086.355 E(ANGL)=2530.541 | | E(DIHE)=1816.769 E(IMPR)=186.466 E(VDW )=464.940 E(ELEC)=-20099.047 | | E(HARM)=0.000 E(CDIH)=18.016 E(NCS )=0.000 E(NOE )=66.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.942 E(kin)=62.947 temperature=3.724 | | Etotal =68.029 grad(E)=0.370 E(BOND)=57.311 E(ANGL)=44.291 | | E(DIHE)=7.905 E(IMPR)=7.482 E(VDW )=23.790 E(ELEC)=46.118 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=9.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3636.131 E(kin)=8441.013 temperature=499.349 | | Etotal =-12077.144 grad(E)=35.746 E(BOND)=3132.606 E(ANGL)=2575.558 | | E(DIHE)=1839.935 E(IMPR)=182.051 E(VDW )=534.578 E(ELEC)=-20425.954 | | E(HARM)=0.000 E(CDIH)=20.037 E(NCS )=0.000 E(NOE )=64.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=475.405 E(kin)=68.411 temperature=4.047 | | Etotal =447.990 grad(E)=0.523 E(BOND)=85.834 E(ANGL)=84.007 | | E(DIHE)=21.102 E(IMPR)=11.655 E(VDW )=231.578 E(ELEC)=578.260 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=8.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3374.745 E(kin)=8484.525 temperature=501.923 | | Etotal =-11859.270 grad(E)=35.789 E(BOND)=3086.719 E(ANGL)=2555.663 | | E(DIHE)=1799.656 E(IMPR)=196.677 E(VDW )=261.930 E(ELEC)=-19848.505 | | E(HARM)=0.000 E(CDIH)=19.141 E(NCS )=0.000 E(NOE )=69.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3381.971 E(kin)=8443.051 temperature=499.469 | | Etotal =-11825.022 grad(E)=35.667 E(BOND)=3099.403 E(ANGL)=2508.220 | | E(DIHE)=1814.763 E(IMPR)=190.973 E(VDW )=430.580 E(ELEC)=-19957.154 | | E(HARM)=0.000 E(CDIH)=19.869 E(NCS )=0.000 E(NOE )=68.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.735 E(kin)=62.782 temperature=3.714 | | Etotal =66.767 grad(E)=0.338 E(BOND)=65.308 E(ANGL)=47.925 | | E(DIHE)=8.991 E(IMPR)=8.848 E(VDW )=60.893 E(ELEC)=65.109 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=7.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3628.430 E(kin)=8441.074 temperature=499.352 | | Etotal =-12069.504 grad(E)=35.744 E(BOND)=3131.600 E(ANGL)=2573.517 | | E(DIHE)=1839.173 E(IMPR)=182.322 E(VDW )=531.427 E(ELEC)=-20411.748 | | E(HARM)=0.000 E(CDIH)=20.031 E(NCS )=0.000 E(NOE )=64.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=470.228 E(kin)=68.248 temperature=4.037 | | Etotal =443.414 grad(E)=0.519 E(BOND)=85.474 E(ANGL)=83.941 | | E(DIHE)=21.280 E(IMPR)=11.681 E(VDW )=228.983 E(ELEC)=575.185 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=8.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3351.568 E(kin)=8366.356 temperature=494.932 | | Etotal =-11717.924 grad(E)=36.175 E(BOND)=3116.462 E(ANGL)=2593.521 | | E(DIHE)=1823.217 E(IMPR)=192.992 E(VDW )=397.384 E(ELEC)=-19924.064 | | E(HARM)=0.000 E(CDIH)=19.539 E(NCS )=0.000 E(NOE )=63.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3383.094 E(kin)=8447.076 temperature=499.707 | | Etotal =-11830.169 grad(E)=35.669 E(BOND)=3073.867 E(ANGL)=2535.560 | | E(DIHE)=1819.812 E(IMPR)=196.600 E(VDW )=296.322 E(ELEC)=-19837.764 | | E(HARM)=0.000 E(CDIH)=21.736 E(NCS )=0.000 E(NOE )=63.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.386 E(kin)=51.088 temperature=3.022 | | Etotal =52.996 grad(E)=0.289 E(BOND)=66.267 E(ANGL)=44.683 | | E(DIHE)=14.972 E(IMPR)=4.041 E(VDW )=71.419 E(ELEC)=78.618 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=5.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3621.214 E(kin)=8441.251 temperature=499.363 | | Etotal =-12062.465 grad(E)=35.742 E(BOND)=3129.902 E(ANGL)=2572.401 | | E(DIHE)=1838.603 E(IMPR)=182.742 E(VDW )=524.512 E(ELEC)=-20394.866 | | E(HARM)=0.000 E(CDIH)=20.082 E(NCS )=0.000 E(NOE )=64.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=465.118 E(kin)=67.813 temperature=4.012 | | Etotal =438.806 grad(E)=0.514 E(BOND)=85.529 E(ANGL)=83.299 | | E(DIHE)=21.374 E(IMPR)=11.778 E(VDW )=229.389 E(ELEC)=575.060 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=8.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3385.608 E(kin)=8483.011 temperature=501.833 | | Etotal =-11868.619 grad(E)=35.799 E(BOND)=3042.221 E(ANGL)=2547.268 | | E(DIHE)=1814.051 E(IMPR)=187.914 E(VDW )=469.021 E(ELEC)=-20023.442 | | E(HARM)=0.000 E(CDIH)=20.081 E(NCS )=0.000 E(NOE )=74.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3339.940 E(kin)=8457.434 temperature=500.320 | | Etotal =-11797.374 grad(E)=35.729 E(BOND)=3086.922 E(ANGL)=2561.898 | | E(DIHE)=1810.038 E(IMPR)=191.734 E(VDW )=406.928 E(ELEC)=-19941.613 | | E(HARM)=0.000 E(CDIH)=21.511 E(NCS )=0.000 E(NOE )=65.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.313 E(kin)=58.727 temperature=3.474 | | Etotal =63.776 grad(E)=0.204 E(BOND)=58.283 E(ANGL)=38.931 | | E(DIHE)=7.569 E(IMPR)=10.522 E(VDW )=25.405 E(ELEC)=60.231 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=8.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3613.177 E(kin)=8441.713 temperature=499.390 | | Etotal =-12054.891 grad(E)=35.742 E(BOND)=3128.674 E(ANGL)=2572.101 | | E(DIHE)=1837.787 E(IMPR)=182.999 E(VDW )=521.152 E(ELEC)=-20381.916 | | E(HARM)=0.000 E(CDIH)=20.122 E(NCS )=0.000 E(NOE )=64.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=460.845 E(kin)=67.624 temperature=4.000 | | Etotal =434.875 grad(E)=0.508 E(BOND)=85.174 E(ANGL)=82.382 | | E(DIHE)=21.635 E(IMPR)=11.839 E(VDW )=226.975 E(ELEC)=571.884 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=8.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3386.819 E(kin)=8439.198 temperature=499.241 | | Etotal =-11826.017 grad(E)=35.709 E(BOND)=3017.632 E(ANGL)=2630.286 | | E(DIHE)=1814.993 E(IMPR)=186.750 E(VDW )=474.378 E(ELEC)=-20030.835 | | E(HARM)=0.000 E(CDIH)=15.633 E(NCS )=0.000 E(NOE )=65.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3413.338 E(kin)=8452.149 temperature=500.008 | | Etotal =-11865.486 grad(E)=35.622 E(BOND)=3083.856 E(ANGL)=2520.705 | | E(DIHE)=1813.772 E(IMPR)=189.498 E(VDW )=417.624 E(ELEC)=-19980.141 | | E(HARM)=0.000 E(CDIH)=19.623 E(NCS )=0.000 E(NOE )=69.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.324 E(kin)=51.043 temperature=3.020 | | Etotal =55.928 grad(E)=0.336 E(BOND)=56.694 E(ANGL)=38.718 | | E(DIHE)=6.339 E(IMPR)=3.819 E(VDW )=26.214 E(ELEC)=45.586 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=5.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3607.626 E(kin)=8442.003 temperature=499.407 | | Etotal =-12049.629 grad(E)=35.738 E(BOND)=3127.429 E(ANGL)=2570.673 | | E(DIHE)=1837.120 E(IMPR)=183.179 E(VDW )=518.276 E(ELEC)=-20370.755 | | E(HARM)=0.000 E(CDIH)=20.109 E(NCS )=0.000 E(NOE )=64.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=455.602 E(kin)=67.241 temperature=3.978 | | Etotal =430.022 grad(E)=0.504 E(BOND)=84.832 E(ANGL)=81.922 | | E(DIHE)=21.720 E(IMPR)=11.740 E(VDW )=224.489 E(ELEC)=567.789 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=8.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3286.200 E(kin)=8454.588 temperature=500.152 | | Etotal =-11740.788 grad(E)=35.976 E(BOND)=3002.923 E(ANGL)=2524.763 | | E(DIHE)=1828.464 E(IMPR)=194.867 E(VDW )=399.346 E(ELEC)=-19800.606 | | E(HARM)=0.000 E(CDIH)=35.155 E(NCS )=0.000 E(NOE )=74.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3373.473 E(kin)=8440.871 temperature=499.340 | | Etotal =-11814.344 grad(E)=35.611 E(BOND)=3079.625 E(ANGL)=2518.898 | | E(DIHE)=1827.378 E(IMPR)=190.750 E(VDW )=447.709 E(ELEC)=-19959.185 | | E(HARM)=0.000 E(CDIH)=20.557 E(NCS )=0.000 E(NOE )=59.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.788 E(kin)=64.334 temperature=3.806 | | Etotal =81.113 grad(E)=0.320 E(BOND)=64.083 E(ANGL)=53.968 | | E(DIHE)=15.497 E(IMPR)=7.429 E(VDW )=22.600 E(ELEC)=73.147 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=10.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3601.298 E(kin)=8441.973 temperature=499.406 | | Etotal =-12043.270 grad(E)=35.735 E(BOND)=3126.137 E(ANGL)=2569.274 | | E(DIHE)=1836.857 E(IMPR)=183.384 E(VDW )=516.369 E(ELEC)=-20359.632 | | E(HARM)=0.000 E(CDIH)=20.121 E(NCS )=0.000 E(NOE )=64.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=451.076 E(kin)=67.164 temperature=3.973 | | Etotal =426.092 grad(E)=0.500 E(BOND)=84.694 E(ANGL)=81.726 | | E(DIHE)=21.633 E(IMPR)=11.709 E(VDW )=221.761 E(ELEC)=564.154 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=8.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3288.284 E(kin)=8549.452 temperature=505.764 | | Etotal =-11837.736 grad(E)=35.506 E(BOND)=2964.627 E(ANGL)=2493.004 | | E(DIHE)=1818.788 E(IMPR)=189.667 E(VDW )=436.489 E(ELEC)=-19836.791 | | E(HARM)=0.000 E(CDIH)=19.866 E(NCS )=0.000 E(NOE )=76.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3314.140 E(kin)=8453.918 temperature=500.112 | | Etotal =-11768.058 grad(E)=35.645 E(BOND)=3070.084 E(ANGL)=2517.209 | | E(DIHE)=1819.736 E(IMPR)=186.868 E(VDW )=372.714 E(ELEC)=-19825.245 | | E(HARM)=0.000 E(CDIH)=20.433 E(NCS )=0.000 E(NOE )=70.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.608 E(kin)=66.963 temperature=3.961 | | Etotal =73.959 grad(E)=0.440 E(BOND)=71.573 E(ANGL)=51.551 | | E(DIHE)=6.399 E(IMPR)=7.214 E(VDW )=32.076 E(ELEC)=50.226 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=4.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3593.741 E(kin)=8442.287 temperature=499.424 | | Etotal =-12036.028 grad(E)=35.732 E(BOND)=3124.662 E(ANGL)=2567.904 | | E(DIHE)=1836.406 E(IMPR)=183.475 E(VDW )=512.589 E(ELEC)=-20345.569 | | E(HARM)=0.000 E(CDIH)=20.129 E(NCS )=0.000 E(NOE )=64.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=447.501 E(kin)=67.186 temperature=3.975 | | Etotal =422.920 grad(E)=0.499 E(BOND)=84.851 E(ANGL)=81.503 | | E(DIHE)=21.547 E(IMPR)=11.626 E(VDW )=220.090 E(ELEC)=563.274 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=8.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3423.888 E(kin)=8493.522 temperature=502.455 | | Etotal =-11917.410 grad(E)=35.208 E(BOND)=3009.604 E(ANGL)=2419.975 | | E(DIHE)=1822.465 E(IMPR)=193.520 E(VDW )=366.780 E(ELEC)=-19813.512 | | E(HARM)=0.000 E(CDIH)=20.715 E(NCS )=0.000 E(NOE )=63.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3372.208 E(kin)=8467.804 temperature=500.934 | | Etotal =-11840.012 grad(E)=35.521 E(BOND)=3055.277 E(ANGL)=2500.964 | | E(DIHE)=1804.847 E(IMPR)=195.897 E(VDW )=389.563 E(ELEC)=-19867.367 | | E(HARM)=0.000 E(CDIH)=17.744 E(NCS )=0.000 E(NOE )=63.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.101 E(kin)=64.372 temperature=3.808 | | Etotal =79.140 grad(E)=0.401 E(BOND)=61.383 E(ANGL)=50.300 | | E(DIHE)=13.596 E(IMPR)=5.655 E(VDW )=16.934 E(ELEC)=47.203 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=5.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3588.061 E(kin)=8442.941 temperature=499.463 | | Etotal =-12031.002 grad(E)=35.727 E(BOND)=3122.882 E(ANGL)=2566.187 | | E(DIHE)=1835.597 E(IMPR)=183.794 E(VDW )=509.434 E(ELEC)=-20333.307 | | E(HARM)=0.000 E(CDIH)=20.068 E(NCS )=0.000 E(NOE )=64.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=443.185 E(kin)=67.237 temperature=3.978 | | Etotal =418.803 grad(E)=0.498 E(BOND)=85.041 E(ANGL)=81.543 | | E(DIHE)=21.954 E(IMPR)=11.678 E(VDW )=218.136 E(ELEC)=561.171 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=8.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3503.722 E(kin)=8374.442 temperature=495.411 | | Etotal =-11878.165 grad(E)=35.046 E(BOND)=3073.920 E(ANGL)=2497.958 | | E(DIHE)=1832.500 E(IMPR)=187.684 E(VDW )=498.494 E(ELEC)=-20049.922 | | E(HARM)=0.000 E(CDIH)=19.756 E(NCS )=0.000 E(NOE )=61.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3421.660 E(kin)=8457.948 temperature=500.351 | | Etotal =-11879.608 grad(E)=35.468 E(BOND)=3060.585 E(ANGL)=2508.674 | | E(DIHE)=1827.412 E(IMPR)=190.220 E(VDW )=472.743 E(ELEC)=-20020.684 | | E(HARM)=0.000 E(CDIH)=18.450 E(NCS )=0.000 E(NOE )=62.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.844 E(kin)=72.960 temperature=4.316 | | Etotal =102.112 grad(E)=0.501 E(BOND)=59.100 E(ANGL)=49.862 | | E(DIHE)=7.573 E(IMPR)=5.740 E(VDW )=37.963 E(ELEC)=94.454 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=3.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3583.901 E(kin)=8443.316 temperature=499.485 | | Etotal =-12027.217 grad(E)=35.720 E(BOND)=3121.325 E(ANGL)=2564.750 | | E(DIHE)=1835.392 E(IMPR)=183.955 E(VDW )=508.517 E(ELEC)=-20325.492 | | E(HARM)=0.000 E(CDIH)=20.027 E(NCS )=0.000 E(NOE )=64.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=438.520 E(kin)=67.426 temperature=3.989 | | Etotal =414.524 grad(E)=0.500 E(BOND)=85.047 E(ANGL)=81.399 | | E(DIHE)=21.749 E(IMPR)=11.610 E(VDW )=215.552 E(ELEC)=556.458 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=8.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5671 SELRPN: 0 atoms have been selected out of 5671 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00063 -0.00116 0.00219 ang. mom. [amu A/ps] :-218430.59383-192214.64454-107630.40125 kin. ener. [Kcal/mol] : 0.00222 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14759 exclusions, 5050 interactions(1-4) and 9709 GB exclusions NBONDS: found 731849 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-536.179 E(kin)=8490.966 temperature=502.304 | | Etotal =-9027.145 grad(E)=45.463 E(BOND)=4566.157 E(ANGL)=2560.001 | | E(DIHE)=3054.167 E(IMPR)=262.758 E(VDW )=498.494 E(ELEC)=-20049.922 | | E(HARM)=0.000 E(CDIH)=19.756 E(NCS )=0.000 E(NOE )=61.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2052.961 E(kin)=8392.526 temperature=496.480 | | Etotal =-10445.488 grad(E)=39.903 E(BOND)=3298.123 E(ANGL)=2508.644 | | E(DIHE)=2867.177 E(IMPR)=247.882 E(VDW )=429.460 E(ELEC)=-19889.877 | | E(HARM)=0.000 E(CDIH)=12.284 E(NCS )=0.000 E(NOE )=80.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1753.381 E(kin)=8626.498 temperature=510.322 | | Etotal =-10379.879 grad(E)=39.869 E(BOND)=3334.835 E(ANGL)=2519.441 | | E(DIHE)=2925.636 E(IMPR)=246.600 E(VDW )=439.086 E(ELEC)=-19940.556 | | E(HARM)=0.000 E(CDIH)=25.185 E(NCS )=0.000 E(NOE )=69.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=385.694 E(kin)=256.526 temperature=15.175 | | Etotal =234.364 grad(E)=1.177 E(BOND)=171.189 E(ANGL)=68.035 | | E(DIHE)=49.718 E(IMPR)=7.805 E(VDW )=27.574 E(ELEC)=59.036 | | E(HARM)=0.000 E(CDIH)=7.205 E(NCS )=0.000 E(NOE )=11.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2213.902 E(kin)=8504.620 temperature=503.112 | | Etotal =-10718.523 grad(E)=39.094 E(BOND)=3141.795 E(ANGL)=2443.806 | | E(DIHE)=2884.892 E(IMPR)=240.092 E(VDW )=446.072 E(ELEC)=-19957.327 | | E(HARM)=0.000 E(CDIH)=14.394 E(NCS )=0.000 E(NOE )=67.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2122.694 E(kin)=8473.605 temperature=501.277 | | Etotal =-10596.299 grad(E)=39.390 E(BOND)=3243.560 E(ANGL)=2453.350 | | E(DIHE)=2899.431 E(IMPR)=242.484 E(VDW )=406.380 E(ELEC)=-19939.276 | | E(HARM)=0.000 E(CDIH)=21.222 E(NCS )=0.000 E(NOE )=76.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.339 E(kin)=63.439 temperature=3.753 | | Etotal =79.996 grad(E)=0.268 E(BOND)=73.403 E(ANGL)=39.782 | | E(DIHE)=16.941 E(IMPR)=10.478 E(VDW )=28.076 E(ELEC)=60.601 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=6.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1938.038 E(kin)=8550.051 temperature=505.799 | | Etotal =-10488.089 grad(E)=39.630 E(BOND)=3289.197 E(ANGL)=2486.395 | | E(DIHE)=2912.533 E(IMPR)=244.542 E(VDW )=422.733 E(ELEC)=-19939.916 | | E(HARM)=0.000 E(CDIH)=23.203 E(NCS )=0.000 E(NOE )=73.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=331.057 E(kin)=201.889 temperature=11.943 | | Etotal =205.846 grad(E)=0.887 E(BOND)=139.390 E(ANGL)=64.789 | | E(DIHE)=39.384 E(IMPR)=9.465 E(VDW )=32.276 E(ELEC)=59.827 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=9.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2174.187 E(kin)=8602.938 temperature=508.928 | | Etotal =-10777.125 grad(E)=38.678 E(BOND)=3065.854 E(ANGL)=2444.998 | | E(DIHE)=2904.367 E(IMPR)=220.452 E(VDW )=523.235 E(ELEC)=-20027.444 | | E(HARM)=0.000 E(CDIH)=21.763 E(NCS )=0.000 E(NOE )=69.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2183.607 E(kin)=8448.103 temperature=499.768 | | Etotal =-10631.710 grad(E)=39.170 E(BOND)=3218.000 E(ANGL)=2454.714 | | E(DIHE)=2889.157 E(IMPR)=239.245 E(VDW )=469.781 E(ELEC)=-20002.435 | | E(HARM)=0.000 E(CDIH)=22.114 E(NCS )=0.000 E(NOE )=77.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.253 E(kin)=73.356 temperature=4.340 | | Etotal =74.323 grad(E)=0.391 E(BOND)=72.827 E(ANGL)=43.781 | | E(DIHE)=15.548 E(IMPR)=10.789 E(VDW )=22.945 E(ELEC)=41.237 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=6.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2019.894 E(kin)=8516.068 temperature=503.789 | | Etotal =-10535.962 grad(E)=39.476 E(BOND)=3265.465 E(ANGL)=2475.835 | | E(DIHE)=2904.741 E(IMPR)=242.776 E(VDW )=438.416 E(ELEC)=-19960.756 | | E(HARM)=0.000 E(CDIH)=22.840 E(NCS )=0.000 E(NOE )=74.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=294.413 E(kin)=176.851 temperature=10.462 | | Etotal =186.208 grad(E)=0.789 E(BOND)=125.887 E(ANGL)=60.501 | | E(DIHE)=35.158 E(IMPR)=10.235 E(VDW )=36.903 E(ELEC)=61.819 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=9.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2336.702 E(kin)=8446.025 temperature=499.645 | | Etotal =-10782.727 grad(E)=38.881 E(BOND)=3192.860 E(ANGL)=2472.096 | | E(DIHE)=2874.903 E(IMPR)=218.062 E(VDW )=537.752 E(ELEC)=-20155.768 | | E(HARM)=0.000 E(CDIH)=11.144 E(NCS )=0.000 E(NOE )=66.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2273.374 E(kin)=8469.892 temperature=501.057 | | Etotal =-10743.266 grad(E)=38.944 E(BOND)=3194.117 E(ANGL)=2464.977 | | E(DIHE)=2886.267 E(IMPR)=228.281 E(VDW )=521.451 E(ELEC)=-20135.854 | | E(HARM)=0.000 E(CDIH)=19.781 E(NCS )=0.000 E(NOE )=77.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.609 E(kin)=52.866 temperature=3.127 | | Etotal =67.428 grad(E)=0.203 E(BOND)=70.674 E(ANGL)=33.053 | | E(DIHE)=11.898 E(IMPR)=7.419 E(VDW )=16.837 E(ELEC)=43.260 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=7.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2083.264 E(kin)=8504.524 temperature=503.106 | | Etotal =-10587.788 grad(E)=39.343 E(BOND)=3247.628 E(ANGL)=2473.120 | | E(DIHE)=2900.123 E(IMPR)=239.152 E(VDW )=459.174 E(ELEC)=-20004.530 | | E(HARM)=0.000 E(CDIH)=22.075 E(NCS )=0.000 E(NOE )=75.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=278.788 E(kin)=156.702 temperature=9.270 | | Etotal =187.615 grad(E)=0.728 E(BOND)=118.696 E(ANGL)=55.141 | | E(DIHE)=32.038 E(IMPR)=11.477 E(VDW )=48.837 E(ELEC)=95.303 | | E(HARM)=0.000 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=8.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : -0.01101 -0.02670 0.00714 ang. mom. [amu A/ps] : 155280.65775-393250.35096 -58373.94754 kin. ener. [Kcal/mol] : 0.29989 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2648.977 E(kin)=8051.628 temperature=476.314 | | Etotal =-10700.605 grad(E)=38.181 E(BOND)=3123.837 E(ANGL)=2536.017 | | E(DIHE)=2874.903 E(IMPR)=305.287 E(VDW )=537.752 E(ELEC)=-20155.768 | | E(HARM)=0.000 E(CDIH)=11.144 E(NCS )=0.000 E(NOE )=66.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3040.580 E(kin)=8101.866 temperature=479.286 | | Etotal =-11142.446 grad(E)=36.474 E(BOND)=2771.622 E(ANGL)=2353.564 | | E(DIHE)=2888.519 E(IMPR)=249.561 E(VDW )=387.196 E(ELEC)=-19899.660 | | E(HARM)=0.000 E(CDIH)=22.962 E(NCS )=0.000 E(NOE )=83.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2993.628 E(kin)=8077.022 temperature=477.816 | | Etotal =-11070.650 grad(E)=36.241 E(BOND)=2870.250 E(ANGL)=2311.978 | | E(DIHE)=2896.551 E(IMPR)=277.229 E(VDW )=480.242 E(ELEC)=-20004.603 | | E(HARM)=0.000 E(CDIH)=19.538 E(NCS )=0.000 E(NOE )=78.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.855 E(kin)=100.425 temperature=5.941 | | Etotal =69.628 grad(E)=0.481 E(BOND)=60.521 E(ANGL)=39.134 | | E(DIHE)=6.817 E(IMPR)=19.324 E(VDW )=60.544 E(ELEC)=78.650 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=5.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2885.641 E(kin)=8019.933 temperature=474.439 | | Etotal =-10905.574 grad(E)=36.325 E(BOND)=2787.291 E(ANGL)=2401.941 | | E(DIHE)=2880.483 E(IMPR)=247.089 E(VDW )=515.759 E(ELEC)=-19818.609 | | E(HARM)=0.000 E(CDIH)=12.659 E(NCS )=0.000 E(NOE )=67.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3036.010 E(kin)=8007.383 temperature=473.696 | | Etotal =-11043.393 grad(E)=36.185 E(BOND)=2862.765 E(ANGL)=2285.414 | | E(DIHE)=2872.511 E(IMPR)=261.262 E(VDW )=502.202 E(ELEC)=-19919.980 | | E(HARM)=0.000 E(CDIH)=20.028 E(NCS )=0.000 E(NOE )=72.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.488 E(kin)=81.824 temperature=4.841 | | Etotal =129.796 grad(E)=0.499 E(BOND)=50.911 E(ANGL)=56.912 | | E(DIHE)=12.365 E(IMPR)=11.766 E(VDW )=48.866 E(ELEC)=47.515 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=10.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3014.819 E(kin)=8042.203 temperature=475.756 | | Etotal =-11057.022 grad(E)=36.213 E(BOND)=2866.508 E(ANGL)=2298.696 | | E(DIHE)=2884.531 E(IMPR)=269.246 E(VDW )=491.222 E(ELEC)=-19962.291 | | E(HARM)=0.000 E(CDIH)=19.783 E(NCS )=0.000 E(NOE )=75.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=92.159 E(kin)=97.993 temperature=5.797 | | Etotal =105.039 grad(E)=0.491 E(BOND)=56.048 E(ANGL)=50.613 | | E(DIHE)=15.626 E(IMPR)=17.879 E(VDW )=56.101 E(ELEC)=77.537 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=9.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2969.075 E(kin)=8038.143 temperature=475.516 | | Etotal =-11007.217 grad(E)=35.910 E(BOND)=2792.970 E(ANGL)=2288.558 | | E(DIHE)=2878.870 E(IMPR)=285.540 E(VDW )=347.898 E(ELEC)=-19690.736 | | E(HARM)=0.000 E(CDIH)=26.879 E(NCS )=0.000 E(NOE )=62.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2947.098 E(kin)=8039.137 temperature=475.575 | | Etotal =-10986.235 grad(E)=36.316 E(BOND)=2862.705 E(ANGL)=2283.373 | | E(DIHE)=2883.041 E(IMPR)=257.054 E(VDW )=381.013 E(ELEC)=-19743.102 | | E(HARM)=0.000 E(CDIH)=23.834 E(NCS )=0.000 E(NOE )=65.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.403 E(kin)=70.291 temperature=4.158 | | Etotal =90.066 grad(E)=0.577 E(BOND)=46.947 E(ANGL)=59.699 | | E(DIHE)=7.212 E(IMPR)=13.724 E(VDW )=47.473 E(ELEC)=37.903 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=9.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2992.245 E(kin)=8041.181 temperature=475.696 | | Etotal =-11033.426 grad(E)=36.247 E(BOND)=2865.240 E(ANGL)=2293.588 | | E(DIHE)=2884.034 E(IMPR)=265.182 E(VDW )=454.485 E(ELEC)=-19889.228 | | E(HARM)=0.000 E(CDIH)=21.133 E(NCS )=0.000 E(NOE )=72.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=87.775 E(kin)=89.726 temperature=5.308 | | Etotal =105.702 grad(E)=0.523 E(BOND)=53.218 E(ANGL)=54.295 | | E(DIHE)=13.439 E(IMPR)=17.576 E(VDW )=74.489 E(ELEC)=123.140 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=10.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2926.527 E(kin)=8033.871 temperature=475.263 | | Etotal =-10960.398 grad(E)=35.906 E(BOND)=2850.927 E(ANGL)=2290.546 | | E(DIHE)=2896.703 E(IMPR)=275.353 E(VDW )=500.807 E(ELEC)=-19855.886 | | E(HARM)=0.000 E(CDIH)=15.998 E(NCS )=0.000 E(NOE )=65.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2939.333 E(kin)=8024.643 temperature=474.717 | | Etotal =-10963.976 grad(E)=36.293 E(BOND)=2881.383 E(ANGL)=2293.560 | | E(DIHE)=2895.334 E(IMPR)=261.648 E(VDW )=442.244 E(ELEC)=-19827.107 | | E(HARM)=0.000 E(CDIH)=20.651 E(NCS )=0.000 E(NOE )=68.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.917 E(kin)=54.521 temperature=3.225 | | Etotal =59.225 grad(E)=0.426 E(BOND)=45.160 E(ANGL)=44.899 | | E(DIHE)=11.837 E(IMPR)=10.382 E(VDW )=51.807 E(ELEC)=76.044 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=7.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2979.017 E(kin)=8037.046 temperature=475.451 | | Etotal =-11016.064 grad(E)=36.259 E(BOND)=2869.276 E(ANGL)=2293.581 | | E(DIHE)=2886.859 E(IMPR)=264.298 E(VDW )=451.425 E(ELEC)=-19873.698 | | E(HARM)=0.000 E(CDIH)=21.013 E(NCS )=0.000 E(NOE )=71.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=79.955 E(kin)=82.659 temperature=4.890 | | Etotal =100.802 grad(E)=0.501 E(BOND)=51.796 E(ANGL)=52.105 | | E(DIHE)=13.944 E(IMPR)=16.155 E(VDW )=69.717 E(ELEC)=116.369 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=9.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.07972 -0.00365 0.02902 ang. mom. [amu A/ps] : 652414.63512 37994.03307 61908.74128 kin. ener. [Kcal/mol] : 2.44360 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3363.633 E(kin)=7475.733 temperature=442.245 | | Etotal =-10839.366 grad(E)=35.421 E(BOND)=2795.416 E(ANGL)=2356.949 | | E(DIHE)=2896.703 E(IMPR)=385.494 E(VDW )=500.807 E(ELEC)=-19855.886 | | E(HARM)=0.000 E(CDIH)=15.998 E(NCS )=0.000 E(NOE )=65.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3708.923 E(kin)=7702.451 temperature=455.657 | | Etotal =-11411.373 grad(E)=33.795 E(BOND)=2517.377 E(ANGL)=2133.286 | | E(DIHE)=2872.169 E(IMPR)=320.358 E(VDW )=417.429 E(ELEC)=-19745.139 | | E(HARM)=0.000 E(CDIH)=19.986 E(NCS )=0.000 E(NOE )=53.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3605.031 E(kin)=7650.938 temperature=452.610 | | Etotal =-11255.969 grad(E)=34.316 E(BOND)=2615.437 E(ANGL)=2192.403 | | E(DIHE)=2880.617 E(IMPR)=327.987 E(VDW )=476.241 E(ELEC)=-19839.645 | | E(HARM)=0.000 E(CDIH)=21.997 E(NCS )=0.000 E(NOE )=68.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.825 E(kin)=80.254 temperature=4.748 | | Etotal =101.848 grad(E)=0.341 E(BOND)=66.099 E(ANGL)=68.536 | | E(DIHE)=9.858 E(IMPR)=19.641 E(VDW )=29.103 E(ELEC)=51.654 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=9.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3750.121 E(kin)=7640.721 temperature=452.006 | | Etotal =-11390.843 grad(E)=34.228 E(BOND)=2621.930 E(ANGL)=2118.395 | | E(DIHE)=2885.324 E(IMPR)=267.800 E(VDW )=466.842 E(ELEC)=-19835.460 | | E(HARM)=0.000 E(CDIH)=11.998 E(NCS )=0.000 E(NOE )=72.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3802.563 E(kin)=7611.679 temperature=450.288 | | Etotal =-11414.241 grad(E)=34.167 E(BOND)=2599.971 E(ANGL)=2136.758 | | E(DIHE)=2887.052 E(IMPR)=282.794 E(VDW )=448.130 E(ELEC)=-19858.642 | | E(HARM)=0.000 E(CDIH)=20.699 E(NCS )=0.000 E(NOE )=68.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.834 E(kin)=58.056 temperature=3.434 | | Etotal =63.185 grad(E)=0.259 E(BOND)=45.223 E(ANGL)=36.039 | | E(DIHE)=8.009 E(IMPR)=13.738 E(VDW )=28.805 E(ELEC)=45.212 | | E(HARM)=0.000 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=8.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3703.797 E(kin)=7631.308 temperature=451.449 | | Etotal =-11335.105 grad(E)=34.241 E(BOND)=2607.704 E(ANGL)=2164.581 | | E(DIHE)=2883.834 E(IMPR)=305.391 E(VDW )=462.186 E(ELEC)=-19849.144 | | E(HARM)=0.000 E(CDIH)=21.348 E(NCS )=0.000 E(NOE )=68.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.811 E(kin)=72.739 temperature=4.303 | | Etotal =115.954 grad(E)=0.312 E(BOND)=57.157 E(ANGL)=61.417 | | E(DIHE)=9.540 E(IMPR)=28.246 E(VDW )=32.186 E(ELEC)=49.461 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=8.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3970.655 E(kin)=7601.923 temperature=449.710 | | Etotal =-11572.579 grad(E)=33.893 E(BOND)=2525.198 E(ANGL)=2152.412 | | E(DIHE)=2878.009 E(IMPR)=300.861 E(VDW )=459.640 E(ELEC)=-19989.170 | | E(HARM)=0.000 E(CDIH)=20.679 E(NCS )=0.000 E(NOE )=79.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3891.533 E(kin)=7632.987 temperature=451.548 | | Etotal =-11524.520 grad(E)=34.019 E(BOND)=2577.860 E(ANGL)=2114.289 | | E(DIHE)=2864.505 E(IMPR)=271.204 E(VDW )=441.412 E(ELEC)=-19883.830 | | E(HARM)=0.000 E(CDIH)=17.801 E(NCS )=0.000 E(NOE )=72.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.705 E(kin)=47.639 temperature=2.818 | | Etotal =63.710 grad(E)=0.225 E(BOND)=46.484 E(ANGL)=29.468 | | E(DIHE)=12.119 E(IMPR)=11.784 E(VDW )=30.263 E(ELEC)=42.069 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=5.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3766.375 E(kin)=7631.868 temperature=451.482 | | Etotal =-11398.243 grad(E)=34.167 E(BOND)=2597.756 E(ANGL)=2147.817 | | E(DIHE)=2877.391 E(IMPR)=293.995 E(VDW )=455.261 E(ELEC)=-19860.706 | | E(HARM)=0.000 E(CDIH)=20.166 E(NCS )=0.000 E(NOE )=70.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.539 E(kin)=65.456 temperature=3.872 | | Etotal =135.238 grad(E)=0.304 E(BOND)=55.643 E(ANGL)=58.019 | | E(DIHE)=13.880 E(IMPR)=28.947 E(VDW )=33.042 E(ELEC)=49.882 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=8.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3718.308 E(kin)=7584.366 temperature=448.672 | | Etotal =-11302.674 grad(E)=34.669 E(BOND)=2635.708 E(ANGL)=2194.828 | | E(DIHE)=2881.088 E(IMPR)=295.571 E(VDW )=402.101 E(ELEC)=-19806.106 | | E(HARM)=0.000 E(CDIH)=12.238 E(NCS )=0.000 E(NOE )=81.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3810.660 E(kin)=7577.746 temperature=448.280 | | Etotal =-11388.406 grad(E)=34.119 E(BOND)=2596.464 E(ANGL)=2146.421 | | E(DIHE)=2872.827 E(IMPR)=303.872 E(VDW )=483.371 E(ELEC)=-19880.212 | | E(HARM)=0.000 E(CDIH)=17.886 E(NCS )=0.000 E(NOE )=70.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.581 E(kin)=48.148 temperature=2.848 | | Etotal =87.262 grad(E)=0.286 E(BOND)=45.523 E(ANGL)=28.159 | | E(DIHE)=13.198 E(IMPR)=9.282 E(VDW )=33.032 E(ELEC)=65.480 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=8.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3777.447 E(kin)=7618.337 temperature=450.681 | | Etotal =-11395.784 grad(E)=34.155 E(BOND)=2597.433 E(ANGL)=2147.468 | | E(DIHE)=2876.250 E(IMPR)=296.464 E(VDW )=462.289 E(ELEC)=-19865.582 | | E(HARM)=0.000 E(CDIH)=19.596 E(NCS )=0.000 E(NOE )=70.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.736 E(kin)=65.895 temperature=3.898 | | Etotal =125.055 grad(E)=0.301 E(BOND)=53.296 E(ANGL)=52.185 | | E(DIHE)=13.854 E(IMPR)=25.851 E(VDW )=35.211 E(ELEC)=54.858 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=8.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00489 0.01294 -0.02412 ang. mom. [amu A/ps] : 476205.96283-192540.77656 78579.93621 kin. ener. [Kcal/mol] : 0.26202 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3881.924 E(kin)=7289.885 temperature=431.251 | | Etotal =-11171.809 grad(E)=34.311 E(BOND)=2588.009 E(ANGL)=2255.164 | | E(DIHE)=2881.088 E(IMPR)=413.800 E(VDW )=402.101 E(ELEC)=-19806.106 | | E(HARM)=0.000 E(CDIH)=12.238 E(NCS )=0.000 E(NOE )=81.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4580.663 E(kin)=7199.821 temperature=425.923 | | Etotal =-11780.484 grad(E)=32.905 E(BOND)=2428.652 E(ANGL)=2031.418 | | E(DIHE)=2868.416 E(IMPR)=312.193 E(VDW )=416.269 E(ELEC)=-19928.832 | | E(HARM)=0.000 E(CDIH)=16.368 E(NCS )=0.000 E(NOE )=75.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4372.005 E(kin)=7266.959 temperature=429.895 | | Etotal =-11638.964 grad(E)=32.862 E(BOND)=2441.660 E(ANGL)=2075.336 | | E(DIHE)=2869.203 E(IMPR)=348.795 E(VDW )=400.060 E(ELEC)=-19859.269 | | E(HARM)=0.000 E(CDIH)=15.632 E(NCS )=0.000 E(NOE )=69.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.401 E(kin)=83.798 temperature=4.957 | | Etotal =127.763 grad(E)=0.386 E(BOND)=40.489 E(ANGL)=61.636 | | E(DIHE)=7.202 E(IMPR)=20.778 E(VDW )=28.711 E(ELEC)=60.217 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=6.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4647.468 E(kin)=7067.648 temperature=418.104 | | Etotal =-11715.115 grad(E)=32.860 E(BOND)=2442.422 E(ANGL)=2038.603 | | E(DIHE)=2870.851 E(IMPR)=300.336 E(VDW )=423.986 E(ELEC)=-19876.692 | | E(HARM)=0.000 E(CDIH)=12.258 E(NCS )=0.000 E(NOE )=73.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4661.798 E(kin)=7189.200 temperature=425.295 | | Etotal =-11850.998 grad(E)=32.540 E(BOND)=2401.888 E(ANGL)=2041.700 | | E(DIHE)=2864.711 E(IMPR)=299.709 E(VDW )=450.866 E(ELEC)=-20000.784 | | E(HARM)=0.000 E(CDIH)=15.326 E(NCS )=0.000 E(NOE )=75.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.309 E(kin)=46.385 temperature=2.744 | | Etotal =52.631 grad(E)=0.251 E(BOND)=29.894 E(ANGL)=30.402 | | E(DIHE)=5.376 E(IMPR)=7.590 E(VDW )=35.395 E(ELEC)=54.856 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=3.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4516.902 E(kin)=7228.079 temperature=427.595 | | Etotal =-11744.981 grad(E)=32.701 E(BOND)=2421.774 E(ANGL)=2058.518 | | E(DIHE)=2866.957 E(IMPR)=324.252 E(VDW )=425.463 E(ELEC)=-19930.027 | | E(HARM)=0.000 E(CDIH)=15.479 E(NCS )=0.000 E(NOE )=72.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.842 E(kin)=78.093 temperature=4.620 | | Etotal =144.175 grad(E)=0.363 E(BOND)=40.767 E(ANGL)=51.425 | | E(DIHE)=6.740 E(IMPR)=29.104 E(VDW )=41.035 E(ELEC)=91.238 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=6.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4706.136 E(kin)=7178.112 temperature=424.639 | | Etotal =-11884.248 grad(E)=32.392 E(BOND)=2383.059 E(ANGL)=2019.670 | | E(DIHE)=2854.923 E(IMPR)=322.932 E(VDW )=432.331 E(ELEC)=-19982.377 | | E(HARM)=0.000 E(CDIH)=13.008 E(NCS )=0.000 E(NOE )=72.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4682.381 E(kin)=7193.206 temperature=425.532 | | Etotal =-11875.587 grad(E)=32.528 E(BOND)=2402.381 E(ANGL)=2008.515 | | E(DIHE)=2873.036 E(IMPR)=294.890 E(VDW )=452.940 E(ELEC)=-19999.412 | | E(HARM)=0.000 E(CDIH)=20.134 E(NCS )=0.000 E(NOE )=71.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.883 E(kin)=47.856 temperature=2.831 | | Etotal =63.832 grad(E)=0.279 E(BOND)=29.833 E(ANGL)=32.201 | | E(DIHE)=10.200 E(IMPR)=14.390 E(VDW )=34.346 E(ELEC)=72.078 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=5.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4572.061 E(kin)=7216.455 temperature=426.907 | | Etotal =-11788.517 grad(E)=32.643 E(BOND)=2415.310 E(ANGL)=2041.850 | | E(DIHE)=2868.983 E(IMPR)=314.464 E(VDW )=434.622 E(ELEC)=-19953.155 | | E(HARM)=0.000 E(CDIH)=17.031 E(NCS )=0.000 E(NOE )=72.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.417 E(kin)=71.409 temperature=4.224 | | Etotal =137.864 grad(E)=0.347 E(BOND)=38.578 E(ANGL)=51.616 | | E(DIHE)=8.554 E(IMPR)=28.728 E(VDW )=41.031 E(ELEC)=91.385 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=6.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4598.132 E(kin)=7183.114 temperature=424.935 | | Etotal =-11781.246 grad(E)=32.280 E(BOND)=2421.035 E(ANGL)=2026.942 | | E(DIHE)=2882.714 E(IMPR)=324.741 E(VDW )=519.954 E(ELEC)=-20034.881 | | E(HARM)=0.000 E(CDIH)=11.836 E(NCS )=0.000 E(NOE )=66.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4674.165 E(kin)=7170.821 temperature=424.208 | | Etotal =-11844.986 grad(E)=32.484 E(BOND)=2403.491 E(ANGL)=2048.172 | | E(DIHE)=2872.580 E(IMPR)=308.410 E(VDW )=469.838 E(ELEC)=-20032.413 | | E(HARM)=0.000 E(CDIH)=16.421 E(NCS )=0.000 E(NOE )=68.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.953 E(kin)=30.518 temperature=1.805 | | Etotal =53.005 grad(E)=0.238 E(BOND)=27.397 E(ANGL)=33.782 | | E(DIHE)=11.286 E(IMPR)=11.047 E(VDW )=26.752 E(ELEC)=27.837 | | E(HARM)=0.000 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=8.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4597.587 E(kin)=7205.047 temperature=426.232 | | Etotal =-11802.634 grad(E)=32.603 E(BOND)=2412.355 E(ANGL)=2043.431 | | E(DIHE)=2869.883 E(IMPR)=312.951 E(VDW )=443.426 E(ELEC)=-19972.970 | | E(HARM)=0.000 E(CDIH)=16.879 E(NCS )=0.000 E(NOE )=71.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.490 E(kin)=66.692 temperature=3.945 | | Etotal =124.720 grad(E)=0.331 E(BOND)=36.469 E(ANGL)=47.864 | | E(DIHE)=9.442 E(IMPR)=25.620 E(VDW )=40.916 E(ELEC)=87.378 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=6.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : -0.08815 -0.02782 -0.02913 ang. mom. [amu A/ps] : 257125.28988-170233.17492 135055.36658 kin. ener. [Kcal/mol] : 3.18312 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4807.020 E(kin)=6830.188 temperature=404.057 | | Etotal =-11637.207 grad(E)=32.055 E(BOND)=2378.617 E(ANGL)=2083.503 | | E(DIHE)=2882.714 E(IMPR)=454.638 E(VDW )=519.954 E(ELEC)=-20034.881 | | E(HARM)=0.000 E(CDIH)=11.836 E(NCS )=0.000 E(NOE )=66.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5403.225 E(kin)=6730.902 temperature=398.183 | | Etotal =-12134.127 grad(E)=31.604 E(BOND)=2256.219 E(ANGL)=1999.472 | | E(DIHE)=2873.521 E(IMPR)=319.394 E(VDW )=351.646 E(ELEC)=-20005.452 | | E(HARM)=0.000 E(CDIH)=15.844 E(NCS )=0.000 E(NOE )=55.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5192.555 E(kin)=6833.156 temperature=404.232 | | Etotal =-12025.711 grad(E)=31.560 E(BOND)=2311.777 E(ANGL)=1947.214 | | E(DIHE)=2881.657 E(IMPR)=337.456 E(VDW )=481.867 E(ELEC)=-20073.868 | | E(HARM)=0.000 E(CDIH)=16.959 E(NCS )=0.000 E(NOE )=71.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.050 E(kin)=54.265 temperature=3.210 | | Etotal =142.605 grad(E)=0.271 E(BOND)=40.449 E(ANGL)=47.259 | | E(DIHE)=11.036 E(IMPR)=33.452 E(VDW )=72.497 E(ELEC)=31.965 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=7.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5413.391 E(kin)=6749.328 temperature=399.273 | | Etotal =-12162.719 grad(E)=31.564 E(BOND)=2305.725 E(ANGL)=1934.214 | | E(DIHE)=2872.377 E(IMPR)=331.710 E(VDW )=412.547 E(ELEC)=-20105.444 | | E(HARM)=0.000 E(CDIH)=14.147 E(NCS )=0.000 E(NOE )=72.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5374.204 E(kin)=6763.830 temperature=400.131 | | Etotal =-12138.034 grad(E)=31.345 E(BOND)=2291.835 E(ANGL)=1917.464 | | E(DIHE)=2884.139 E(IMPR)=318.255 E(VDW )=398.320 E(ELEC)=-20033.319 | | E(HARM)=0.000 E(CDIH)=14.677 E(NCS )=0.000 E(NOE )=70.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.699 E(kin)=33.297 temperature=1.970 | | Etotal =39.658 grad(E)=0.180 E(BOND)=26.216 E(ANGL)=34.621 | | E(DIHE)=13.379 E(IMPR)=6.046 E(VDW )=28.018 E(ELEC)=28.141 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=8.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5283.380 E(kin)=6798.493 temperature=402.182 | | Etotal =-12081.873 grad(E)=31.452 E(BOND)=2301.806 E(ANGL)=1932.339 | | E(DIHE)=2882.898 E(IMPR)=327.856 E(VDW )=440.093 E(ELEC)=-20053.593 | | E(HARM)=0.000 E(CDIH)=15.818 E(NCS )=0.000 E(NOE )=70.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.428 E(kin)=56.817 temperature=3.361 | | Etotal =118.780 grad(E)=0.254 E(BOND)=35.512 E(ANGL)=44.015 | | E(DIHE)=12.326 E(IMPR)=25.883 E(VDW )=69.032 E(ELEC)=36.303 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=8.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5552.485 E(kin)=6789.609 temperature=401.656 | | Etotal =-12342.094 grad(E)=31.000 E(BOND)=2198.157 E(ANGL)=1931.656 | | E(DIHE)=2867.982 E(IMPR)=339.485 E(VDW )=464.168 E(ELEC)=-20246.880 | | E(HARM)=0.000 E(CDIH)=21.565 E(NCS )=0.000 E(NOE )=81.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5513.925 E(kin)=6778.257 temperature=400.984 | | Etotal =-12292.181 grad(E)=31.201 E(BOND)=2281.762 E(ANGL)=1902.048 | | E(DIHE)=2874.046 E(IMPR)=326.137 E(VDW )=441.757 E(ELEC)=-20200.860 | | E(HARM)=0.000 E(CDIH)=16.311 E(NCS )=0.000 E(NOE )=66.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.835 E(kin)=28.759 temperature=1.701 | | Etotal =37.035 grad(E)=0.153 E(BOND)=29.139 E(ANGL)=17.689 | | E(DIHE)=8.840 E(IMPR)=9.254 E(VDW )=20.462 E(ELEC)=38.829 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=5.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5360.228 E(kin)=6791.747 temperature=401.782 | | Etotal =-12151.975 grad(E)=31.369 E(BOND)=2295.124 E(ANGL)=1922.242 | | E(DIHE)=2879.947 E(IMPR)=327.283 E(VDW )=440.648 E(ELEC)=-20102.682 | | E(HARM)=0.000 E(CDIH)=15.982 E(NCS )=0.000 E(NOE )=69.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.658 E(kin)=50.188 temperature=2.969 | | Etotal =140.327 grad(E)=0.254 E(BOND)=34.829 E(ANGL)=39.997 | | E(DIHE)=12.031 E(IMPR)=21.814 E(VDW )=57.595 E(ELEC)=78.744 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=7.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5566.129 E(kin)=6688.282 temperature=395.662 | | Etotal =-12254.411 grad(E)=31.542 E(BOND)=2331.986 E(ANGL)=1934.311 | | E(DIHE)=2864.446 E(IMPR)=328.651 E(VDW )=457.574 E(ELEC)=-20261.875 | | E(HARM)=0.000 E(CDIH)=15.163 E(NCS )=0.000 E(NOE )=75.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5540.454 E(kin)=6762.185 temperature=400.034 | | Etotal =-12302.639 grad(E)=31.164 E(BOND)=2288.950 E(ANGL)=1899.523 | | E(DIHE)=2863.049 E(IMPR)=330.978 E(VDW )=499.603 E(ELEC)=-20278.511 | | E(HARM)=0.000 E(CDIH)=17.069 E(NCS )=0.000 E(NOE )=76.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.336 E(kin)=39.235 temperature=2.321 | | Etotal =43.096 grad(E)=0.178 E(BOND)=34.794 E(ANGL)=28.253 | | E(DIHE)=7.961 E(IMPR)=9.627 E(VDW )=30.558 E(ELEC)=24.532 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=10.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5405.285 E(kin)=6784.357 temperature=401.345 | | Etotal =-12189.641 grad(E)=31.317 E(BOND)=2293.581 E(ANGL)=1916.562 | | E(DIHE)=2875.723 E(IMPR)=328.207 E(VDW )=455.387 E(ELEC)=-20146.640 | | E(HARM)=0.000 E(CDIH)=16.254 E(NCS )=0.000 E(NOE )=71.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.050 E(kin)=49.374 temperature=2.921 | | Etotal =139.604 grad(E)=0.254 E(BOND)=34.922 E(ANGL)=38.680 | | E(DIHE)=13.340 E(IMPR)=19.560 E(VDW )=58.078 E(ELEC)=102.945 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=9.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.02729 -0.04700 0.06028 ang. mom. [amu A/ps] : 169196.47751 -19237.27408 116792.14801 kin. ener. [Kcal/mol] : 2.23194 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5791.315 E(kin)=6318.453 temperature=373.784 | | Etotal =-12109.768 grad(E)=31.343 E(BOND)=2290.637 E(ANGL)=1988.842 | | E(DIHE)=2864.446 E(IMPR)=460.112 E(VDW )=457.574 E(ELEC)=-20261.875 | | E(HARM)=0.000 E(CDIH)=15.163 E(NCS )=0.000 E(NOE )=75.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6326.471 E(kin)=6400.296 temperature=378.625 | | Etotal =-12726.768 grad(E)=30.310 E(BOND)=2203.219 E(ANGL)=1730.270 | | E(DIHE)=2868.632 E(IMPR)=355.303 E(VDW )=498.921 E(ELEC)=-20462.833 | | E(HARM)=0.000 E(CDIH)=11.699 E(NCS )=0.000 E(NOE )=68.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6161.953 E(kin)=6405.604 temperature=378.939 | | Etotal =-12567.556 grad(E)=30.572 E(BOND)=2217.686 E(ANGL)=1819.485 | | E(DIHE)=2863.937 E(IMPR)=349.154 E(VDW )=497.934 E(ELEC)=-20403.275 | | E(HARM)=0.000 E(CDIH)=15.167 E(NCS )=0.000 E(NOE )=72.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.034 E(kin)=59.974 temperature=3.548 | | Etotal =118.248 grad(E)=0.221 E(BOND)=32.747 E(ANGL)=53.450 | | E(DIHE)=5.691 E(IMPR)=31.189 E(VDW )=40.848 E(ELEC)=67.636 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=12.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6359.876 E(kin)=6336.445 temperature=374.848 | | Etotal =-12696.321 grad(E)=30.445 E(BOND)=2220.274 E(ANGL)=1778.349 | | E(DIHE)=2885.622 E(IMPR)=337.149 E(VDW )=603.731 E(ELEC)=-20608.190 | | E(HARM)=0.000 E(CDIH)=14.620 E(NCS )=0.000 E(NOE )=72.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6395.070 E(kin)=6342.274 temperature=375.193 | | Etotal =-12737.344 grad(E)=30.286 E(BOND)=2186.554 E(ANGL)=1778.018 | | E(DIHE)=2870.942 E(IMPR)=333.451 E(VDW )=509.750 E(ELEC)=-20493.864 | | E(HARM)=0.000 E(CDIH)=12.601 E(NCS )=0.000 E(NOE )=65.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.179 E(kin)=42.689 temperature=2.525 | | Etotal =44.197 grad(E)=0.148 E(BOND)=33.830 E(ANGL)=23.216 | | E(DIHE)=5.708 E(IMPR)=13.064 E(VDW )=44.236 E(ELEC)=42.043 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=6.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6278.511 E(kin)=6373.939 temperature=377.066 | | Etotal =-12652.450 grad(E)=30.429 E(BOND)=2202.120 E(ANGL)=1798.752 | | E(DIHE)=2867.440 E(IMPR)=341.303 E(VDW )=503.842 E(ELEC)=-20448.569 | | E(HARM)=0.000 E(CDIH)=13.884 E(NCS )=0.000 E(NOE )=68.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.759 E(kin)=60.929 temperature=3.604 | | Etotal =123.186 grad(E)=0.236 E(BOND)=36.752 E(ANGL)=46.128 | | E(DIHE)=6.690 E(IMPR)=25.167 E(VDW )=42.983 E(ELEC)=72.268 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=10.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6487.606 E(kin)=6380.960 temperature=377.481 | | Etotal =-12868.566 grad(E)=29.906 E(BOND)=2156.352 E(ANGL)=1789.960 | | E(DIHE)=2852.268 E(IMPR)=323.932 E(VDW )=533.742 E(ELEC)=-20600.792 | | E(HARM)=0.000 E(CDIH)=13.206 E(NCS )=0.000 E(NOE )=62.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6438.617 E(kin)=6355.103 temperature=375.952 | | Etotal =-12793.720 grad(E)=30.220 E(BOND)=2182.717 E(ANGL)=1763.611 | | E(DIHE)=2871.405 E(IMPR)=336.464 E(VDW )=562.995 E(ELEC)=-20593.987 | | E(HARM)=0.000 E(CDIH)=14.505 E(NCS )=0.000 E(NOE )=68.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.598 E(kin)=30.373 temperature=1.797 | | Etotal =51.159 grad(E)=0.173 E(BOND)=35.314 E(ANGL)=31.374 | | E(DIHE)=8.906 E(IMPR)=10.271 E(VDW )=39.222 E(ELEC)=23.990 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=9.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6331.880 E(kin)=6367.660 temperature=376.695 | | Etotal =-12699.540 grad(E)=30.359 E(BOND)=2195.652 E(ANGL)=1787.038 | | E(DIHE)=2868.761 E(IMPR)=339.690 E(VDW )=523.560 E(ELEC)=-20497.042 | | E(HARM)=0.000 E(CDIH)=14.091 E(NCS )=0.000 E(NOE )=68.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.980 E(kin)=53.490 temperature=3.164 | | Etotal =124.193 grad(E)=0.238 E(BOND)=37.414 E(ANGL)=44.956 | | E(DIHE)=7.731 E(IMPR)=21.508 E(VDW )=50.220 E(ELEC)=91.503 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=10.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6467.219 E(kin)=6336.878 temperature=374.874 | | Etotal =-12804.097 grad(E)=30.043 E(BOND)=2143.231 E(ANGL)=1797.553 | | E(DIHE)=2868.871 E(IMPR)=333.100 E(VDW )=521.004 E(ELEC)=-20549.182 | | E(HARM)=0.000 E(CDIH)=13.664 E(NCS )=0.000 E(NOE )=67.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6509.867 E(kin)=6335.945 temperature=374.818 | | Etotal =-12845.812 grad(E)=30.138 E(BOND)=2177.304 E(ANGL)=1780.239 | | E(DIHE)=2872.373 E(IMPR)=332.627 E(VDW )=509.235 E(ELEC)=-20598.441 | | E(HARM)=0.000 E(CDIH)=14.154 E(NCS )=0.000 E(NOE )=66.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.716 E(kin)=27.207 temperature=1.609 | | Etotal =32.222 grad(E)=0.114 E(BOND)=30.674 E(ANGL)=29.211 | | E(DIHE)=7.498 E(IMPR)=12.676 E(VDW )=15.584 E(ELEC)=32.146 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=9.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6376.376 E(kin)=6359.732 temperature=376.226 | | Etotal =-12736.108 grad(E)=30.304 E(BOND)=2191.065 E(ANGL)=1785.339 | | E(DIHE)=2869.664 E(IMPR)=337.924 E(VDW )=519.979 E(ELEC)=-20522.392 | | E(HARM)=0.000 E(CDIH)=14.107 E(NCS )=0.000 E(NOE )=68.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.721 E(kin)=50.195 temperature=2.969 | | Etotal =125.854 grad(E)=0.235 E(BOND)=36.718 E(ANGL)=41.687 | | E(DIHE)=7.831 E(IMPR)=19.912 E(VDW )=44.618 E(ELEC)=92.010 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=10.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.05803 -0.04634 -0.01191 ang. mom. [amu A/ps] : -71015.65210 -1900.05538-105160.97788 kin. ener. [Kcal/mol] : 1.91683 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6745.195 E(kin)=5910.676 temperature=349.661 | | Etotal =-12655.872 grad(E)=29.955 E(BOND)=2105.821 E(ANGL)=1849.949 | | E(DIHE)=2868.871 E(IMPR)=466.340 E(VDW )=521.004 E(ELEC)=-20549.182 | | E(HARM)=0.000 E(CDIH)=13.664 E(NCS )=0.000 E(NOE )=67.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7306.963 E(kin)=5918.084 temperature=350.099 | | Etotal =-13225.047 grad(E)=28.991 E(BOND)=2061.274 E(ANGL)=1675.779 | | E(DIHE)=2868.767 E(IMPR)=310.970 E(VDW )=534.663 E(ELEC)=-20761.390 | | E(HARM)=0.000 E(CDIH)=10.957 E(NCS )=0.000 E(NOE )=73.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7109.900 E(kin)=5985.061 temperature=354.061 | | Etotal =-13094.961 grad(E)=29.113 E(BOND)=2071.545 E(ANGL)=1701.801 | | E(DIHE)=2871.965 E(IMPR)=350.179 E(VDW )=512.126 E(ELEC)=-20681.782 | | E(HARM)=0.000 E(CDIH)=12.760 E(NCS )=0.000 E(NOE )=66.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.938 E(kin)=53.007 temperature=3.136 | | Etotal =126.157 grad(E)=0.254 E(BOND)=30.833 E(ANGL)=41.919 | | E(DIHE)=7.681 E(IMPR)=34.348 E(VDW )=17.289 E(ELEC)=58.625 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=9.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7362.293 E(kin)=5923.597 temperature=350.425 | | Etotal =-13285.890 grad(E)=28.888 E(BOND)=2020.713 E(ANGL)=1630.784 | | E(DIHE)=2884.802 E(IMPR)=321.613 E(VDW )=652.284 E(ELEC)=-20894.940 | | E(HARM)=0.000 E(CDIH)=23.915 E(NCS )=0.000 E(NOE )=74.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7361.318 E(kin)=5923.183 temperature=350.400 | | Etotal =-13284.501 grad(E)=28.842 E(BOND)=2034.410 E(ANGL)=1653.477 | | E(DIHE)=2873.238 E(IMPR)=317.360 E(VDW )=585.589 E(ELEC)=-20832.782 | | E(HARM)=0.000 E(CDIH)=16.136 E(NCS )=0.000 E(NOE )=68.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.048 E(kin)=30.598 temperature=1.810 | | Etotal =31.740 grad(E)=0.167 E(BOND)=25.764 E(ANGL)=25.921 | | E(DIHE)=8.805 E(IMPR)=9.143 E(VDW )=36.684 E(ELEC)=47.056 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=10.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7235.609 E(kin)=5954.122 temperature=352.231 | | Etotal =-13189.731 grad(E)=28.977 E(BOND)=2052.978 E(ANGL)=1677.639 | | E(DIHE)=2872.602 E(IMPR)=333.770 E(VDW )=548.857 E(ELEC)=-20757.282 | | E(HARM)=0.000 E(CDIH)=14.448 E(NCS )=0.000 E(NOE )=67.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.822 E(kin)=53.200 temperature=3.147 | | Etotal =132.071 grad(E)=0.254 E(BOND)=33.941 E(ANGL)=42.407 | | E(DIHE)=8.287 E(IMPR)=30.016 E(VDW )=46.599 E(ELEC)=92.335 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=10.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7400.591 E(kin)=5943.806 temperature=351.620 | | Etotal =-13344.397 grad(E)=28.533 E(BOND)=2023.712 E(ANGL)=1579.025 | | E(DIHE)=2888.015 E(IMPR)=326.698 E(VDW )=649.323 E(ELEC)=-20888.581 | | E(HARM)=0.000 E(CDIH)=8.966 E(NCS )=0.000 E(NOE )=68.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7418.179 E(kin)=5920.914 temperature=350.266 | | Etotal =-13339.093 grad(E)=28.776 E(BOND)=2042.307 E(ANGL)=1650.100 | | E(DIHE)=2878.974 E(IMPR)=316.194 E(VDW )=629.389 E(ELEC)=-20937.760 | | E(HARM)=0.000 E(CDIH)=14.393 E(NCS )=0.000 E(NOE )=67.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.744 E(kin)=39.267 temperature=2.323 | | Etotal =40.580 grad(E)=0.224 E(BOND)=29.099 E(ANGL)=28.201 | | E(DIHE)=8.197 E(IMPR)=12.220 E(VDW )=20.871 E(ELEC)=39.238 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=4.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7296.465 E(kin)=5943.053 temperature=351.576 | | Etotal =-13239.518 grad(E)=28.910 E(BOND)=2049.421 E(ANGL)=1668.459 | | E(DIHE)=2874.726 E(IMPR)=327.911 E(VDW )=575.701 E(ELEC)=-20817.441 | | E(HARM)=0.000 E(CDIH)=14.430 E(NCS )=0.000 E(NOE )=67.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.565 E(kin)=51.438 temperature=3.043 | | Etotal =130.901 grad(E)=0.262 E(BOND)=32.795 E(ANGL)=40.405 | | E(DIHE)=8.786 E(IMPR)=26.815 E(VDW )=55.082 E(ELEC)=115.911 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=8.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7479.855 E(kin)=6003.430 temperature=355.148 | | Etotal =-13483.285 grad(E)=28.608 E(BOND)=2010.209 E(ANGL)=1651.839 | | E(DIHE)=2863.378 E(IMPR)=313.106 E(VDW )=677.068 E(ELEC)=-21081.983 | | E(HARM)=0.000 E(CDIH)=13.911 E(NCS )=0.000 E(NOE )=69.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7456.352 E(kin)=5928.444 temperature=350.712 | | Etotal =-13384.796 grad(E)=28.731 E(BOND)=2034.623 E(ANGL)=1665.660 | | E(DIHE)=2876.376 E(IMPR)=329.685 E(VDW )=643.797 E(ELEC)=-21010.147 | | E(HARM)=0.000 E(CDIH)=12.243 E(NCS )=0.000 E(NOE )=62.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.192 E(kin)=42.438 temperature=2.511 | | Etotal =48.582 grad(E)=0.231 E(BOND)=31.990 E(ANGL)=37.264 | | E(DIHE)=13.070 E(IMPR)=14.489 E(VDW )=29.870 E(ELEC)=51.139 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=5.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7336.437 E(kin)=5939.401 temperature=351.360 | | Etotal =-13275.838 grad(E)=28.865 E(BOND)=2045.721 E(ANGL)=1667.759 | | E(DIHE)=2875.138 E(IMPR)=328.354 E(VDW )=592.725 E(ELEC)=-20865.618 | | E(HARM)=0.000 E(CDIH)=13.883 E(NCS )=0.000 E(NOE )=66.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.259 E(kin)=49.746 temperature=2.943 | | Etotal =131.904 grad(E)=0.266 E(BOND)=33.220 E(ANGL)=39.661 | | E(DIHE)=10.056 E(IMPR)=24.339 E(VDW )=58.035 E(ELEC)=133.016 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=8.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.03472 -0.01531 0.01288 ang. mom. [amu A/ps] : -78605.38272 161351.70292 8562.74648 kin. ener. [Kcal/mol] : 0.54409 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7816.226 E(kin)=5528.389 temperature=327.045 | | Etotal =-13344.615 grad(E)=28.596 E(BOND)=1972.403 E(ANGL)=1703.073 | | E(DIHE)=2863.378 E(IMPR)=438.349 E(VDW )=677.068 E(ELEC)=-21081.983 | | E(HARM)=0.000 E(CDIH)=13.911 E(NCS )=0.000 E(NOE )=69.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8279.517 E(kin)=5502.715 temperature=325.527 | | Etotal =-13782.233 grad(E)=27.777 E(BOND)=1944.955 E(ANGL)=1526.777 | | E(DIHE)=2904.301 E(IMPR)=312.804 E(VDW )=611.191 E(ELEC)=-21160.077 | | E(HARM)=0.000 E(CDIH)=9.342 E(NCS )=0.000 E(NOE )=68.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8127.805 E(kin)=5550.021 temperature=328.325 | | Etotal =-13677.826 grad(E)=28.080 E(BOND)=1955.779 E(ANGL)=1578.110 | | E(DIHE)=2884.429 E(IMPR)=332.311 E(VDW )=650.690 E(ELEC)=-21159.326 | | E(HARM)=0.000 E(CDIH)=13.357 E(NCS )=0.000 E(NOE )=66.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.066 E(kin)=51.446 temperature=3.043 | | Etotal =132.609 grad(E)=0.298 E(BOND)=42.618 E(ANGL)=60.896 | | E(DIHE)=13.660 E(IMPR)=26.611 E(VDW )=17.675 E(ELEC)=39.965 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=6.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8463.745 E(kin)=5519.029 temperature=326.492 | | Etotal =-13982.775 grad(E)=27.521 E(BOND)=1911.397 E(ANGL)=1535.940 | | E(DIHE)=2877.237 E(IMPR)=320.797 E(VDW )=629.911 E(ELEC)=-21337.639 | | E(HARM)=0.000 E(CDIH)=10.350 E(NCS )=0.000 E(NOE )=69.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8377.599 E(kin)=5516.447 temperature=326.339 | | Etotal =-13894.046 grad(E)=27.779 E(BOND)=1922.838 E(ANGL)=1533.803 | | E(DIHE)=2885.486 E(IMPR)=315.440 E(VDW )=598.693 E(ELEC)=-21231.754 | | E(HARM)=0.000 E(CDIH)=12.864 E(NCS )=0.000 E(NOE )=68.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.482 E(kin)=30.896 temperature=1.828 | | Etotal =61.953 grad(E)=0.251 E(BOND)=36.859 E(ANGL)=23.282 | | E(DIHE)=10.808 E(IMPR)=11.835 E(VDW )=37.854 E(ELEC)=72.027 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=3.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8252.702 E(kin)=5533.234 temperature=327.332 | | Etotal =-13785.936 grad(E)=27.929 E(BOND)=1939.308 E(ANGL)=1555.957 | | E(DIHE)=2884.957 E(IMPR)=323.875 E(VDW )=624.692 E(ELEC)=-21195.540 | | E(HARM)=0.000 E(CDIH)=13.111 E(NCS )=0.000 E(NOE )=67.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.464 E(kin)=45.634 temperature=2.700 | | Etotal =149.664 grad(E)=0.314 E(BOND)=43.113 E(ANGL)=51.146 | | E(DIHE)=12.328 E(IMPR)=22.255 E(VDW )=39.352 E(ELEC)=68.586 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=5.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8457.671 E(kin)=5513.366 temperature=326.157 | | Etotal =-13971.037 grad(E)=27.205 E(BOND)=1873.513 E(ANGL)=1529.223 | | E(DIHE)=2877.588 E(IMPR)=317.790 E(VDW )=626.047 E(ELEC)=-21273.283 | | E(HARM)=0.000 E(CDIH)=9.399 E(NCS )=0.000 E(NOE )=68.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8470.781 E(kin)=5492.127 temperature=324.900 | | Etotal =-13962.908 grad(E)=27.638 E(BOND)=1903.913 E(ANGL)=1517.177 | | E(DIHE)=2871.430 E(IMPR)=313.431 E(VDW )=599.112 E(ELEC)=-21245.710 | | E(HARM)=0.000 E(CDIH)=15.999 E(NCS )=0.000 E(NOE )=61.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.834 E(kin)=36.610 temperature=2.166 | | Etotal =43.179 grad(E)=0.235 E(BOND)=34.089 E(ANGL)=29.779 | | E(DIHE)=7.807 E(IMPR)=12.539 E(VDW )=23.051 E(ELEC)=50.975 | | E(HARM)=0.000 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=5.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8325.395 E(kin)=5519.532 temperature=326.521 | | Etotal =-13844.927 grad(E)=27.832 E(BOND)=1927.510 E(ANGL)=1543.030 | | E(DIHE)=2880.448 E(IMPR)=320.394 E(VDW )=616.165 E(ELEC)=-21212.263 | | E(HARM)=0.000 E(CDIH)=14.074 E(NCS )=0.000 E(NOE )=65.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.987 E(kin)=47.017 temperature=2.781 | | Etotal =150.048 grad(E)=0.321 E(BOND)=43.645 E(ANGL)=48.721 | | E(DIHE)=12.740 E(IMPR)=20.170 E(VDW )=36.809 E(ELEC)=67.539 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=6.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8419.671 E(kin)=5484.684 temperature=324.460 | | Etotal =-13904.355 grad(E)=27.759 E(BOND)=1944.516 E(ANGL)=1529.822 | | E(DIHE)=2880.481 E(IMPR)=343.929 E(VDW )=731.820 E(ELEC)=-21409.211 | | E(HARM)=0.000 E(CDIH)=9.105 E(NCS )=0.000 E(NOE )=65.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8428.642 E(kin)=5490.501 temperature=324.804 | | Etotal =-13919.143 grad(E)=27.617 E(BOND)=1911.787 E(ANGL)=1551.562 | | E(DIHE)=2871.033 E(IMPR)=314.878 E(VDW )=652.866 E(ELEC)=-21302.502 | | E(HARM)=0.000 E(CDIH)=14.583 E(NCS )=0.000 E(NOE )=66.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.011 E(kin)=35.696 temperature=2.112 | | Etotal =37.777 grad(E)=0.319 E(BOND)=39.609 E(ANGL)=28.409 | | E(DIHE)=9.395 E(IMPR)=11.150 E(VDW )=50.701 E(ELEC)=60.103 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=4.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8351.207 E(kin)=5512.274 temperature=326.092 | | Etotal =-13863.481 grad(E)=27.778 E(BOND)=1923.579 E(ANGL)=1545.163 | | E(DIHE)=2878.094 E(IMPR)=319.015 E(VDW )=625.340 E(ELEC)=-21234.823 | | E(HARM)=0.000 E(CDIH)=14.201 E(NCS )=0.000 E(NOE )=65.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.134 E(kin)=46.201 temperature=2.733 | | Etotal =135.186 grad(E)=0.334 E(BOND)=43.212 E(ANGL)=44.674 | | E(DIHE)=12.665 E(IMPR)=18.491 E(VDW )=43.719 E(ELEC)=76.492 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=5.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.03653 0.02120 -0.03839 ang. mom. [amu A/ps] : 132803.06288 20021.92173-104618.70695 kin. ener. [Kcal/mol] : 1.10385 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8666.196 E(kin)=5088.869 temperature=301.045 | | Etotal =-13755.064 grad(E)=27.943 E(BOND)=1913.700 E(ANGL)=1575.493 | | E(DIHE)=2880.481 E(IMPR)=478.365 E(VDW )=731.820 E(ELEC)=-21409.211 | | E(HARM)=0.000 E(CDIH)=9.105 E(NCS )=0.000 E(NOE )=65.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9296.674 E(kin)=5067.132 temperature=299.759 | | Etotal =-14363.806 grad(E)=26.888 E(BOND)=1896.736 E(ANGL)=1418.683 | | E(DIHE)=2868.117 E(IMPR)=272.757 E(VDW )=716.457 E(ELEC)=-21612.030 | | E(HARM)=0.000 E(CDIH)=15.168 E(NCS )=0.000 E(NOE )=60.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9056.042 E(kin)=5148.280 temperature=304.559 | | Etotal =-14204.322 grad(E)=26.961 E(BOND)=1857.734 E(ANGL)=1473.042 | | E(DIHE)=2877.474 E(IMPR)=297.444 E(VDW )=740.210 E(ELEC)=-21531.101 | | E(HARM)=0.000 E(CDIH)=15.228 E(NCS )=0.000 E(NOE )=65.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=190.830 E(kin)=50.846 temperature=3.008 | | Etotal =163.134 grad(E)=0.387 E(BOND)=38.708 E(ANGL)=39.694 | | E(DIHE)=10.144 E(IMPR)=37.863 E(VDW )=19.224 E(ELEC)=74.710 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=9.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9347.233 E(kin)=5108.087 temperature=302.181 | | Etotal =-14455.320 grad(E)=26.440 E(BOND)=1836.281 E(ANGL)=1433.232 | | E(DIHE)=2890.632 E(IMPR)=284.322 E(VDW )=752.262 E(ELEC)=-21728.806 | | E(HARM)=0.000 E(CDIH)=10.113 E(NCS )=0.000 E(NOE )=66.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9325.721 E(kin)=5077.357 temperature=300.364 | | Etotal =-14403.078 grad(E)=26.620 E(BOND)=1832.212 E(ANGL)=1434.660 | | E(DIHE)=2871.271 E(IMPR)=283.050 E(VDW )=731.464 E(ELEC)=-21636.480 | | E(HARM)=0.000 E(CDIH)=16.257 E(NCS )=0.000 E(NOE )=64.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.427 E(kin)=22.912 temperature=1.355 | | Etotal =31.546 grad(E)=0.223 E(BOND)=29.880 E(ANGL)=24.706 | | E(DIHE)=6.940 E(IMPR)=8.470 E(VDW )=28.457 E(ELEC)=56.746 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=4.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9190.881 E(kin)=5112.818 temperature=302.461 | | Etotal =-14303.700 grad(E)=26.790 E(BOND)=1844.973 E(ANGL)=1453.851 | | E(DIHE)=2874.373 E(IMPR)=290.247 E(VDW )=735.837 E(ELEC)=-21583.790 | | E(HARM)=0.000 E(CDIH)=15.742 E(NCS )=0.000 E(NOE )=65.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.307 E(kin)=53.034 temperature=3.137 | | Etotal =153.883 grad(E)=0.359 E(BOND)=36.857 E(ANGL)=38.227 | | E(DIHE)=9.228 E(IMPR)=28.364 E(VDW )=24.674 E(ELEC)=84.717 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=7.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9528.161 E(kin)=5068.890 temperature=299.863 | | Etotal =-14597.052 grad(E)=26.307 E(BOND)=1853.631 E(ANGL)=1396.823 | | E(DIHE)=2868.773 E(IMPR)=288.226 E(VDW )=746.243 E(ELEC)=-21837.377 | | E(HARM)=0.000 E(CDIH)=13.346 E(NCS )=0.000 E(NOE )=73.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9463.750 E(kin)=5091.966 temperature=301.228 | | Etotal =-14555.715 grad(E)=26.433 E(BOND)=1822.947 E(ANGL)=1405.951 | | E(DIHE)=2886.808 E(IMPR)=281.088 E(VDW )=740.786 E(ELEC)=-21770.483 | | E(HARM)=0.000 E(CDIH)=13.516 E(NCS )=0.000 E(NOE )=63.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.293 E(kin)=32.199 temperature=1.905 | | Etotal =58.181 grad(E)=0.213 E(BOND)=41.941 E(ANGL)=25.713 | | E(DIHE)=7.463 E(IMPR)=9.228 E(VDW )=30.611 E(ELEC)=33.859 | | E(HARM)=0.000 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=6.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9281.837 E(kin)=5105.868 temperature=302.050 | | Etotal =-14387.705 grad(E)=26.671 E(BOND)=1837.631 E(ANGL)=1437.884 | | E(DIHE)=2878.518 E(IMPR)=287.194 E(VDW )=737.487 E(ELEC)=-21646.021 | | E(HARM)=0.000 E(CDIH)=15.000 E(NCS )=0.000 E(NOE )=64.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.321 E(kin)=48.138 temperature=2.848 | | Etotal =176.150 grad(E)=0.360 E(BOND)=39.997 E(ANGL)=41.285 | | E(DIHE)=10.474 E(IMPR)=24.153 E(VDW )=26.901 E(ELEC)=113.632 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=7.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9541.431 E(kin)=5108.554 temperature=302.209 | | Etotal =-14649.984 grad(E)=25.999 E(BOND)=1832.591 E(ANGL)=1360.510 | | E(DIHE)=2869.114 E(IMPR)=295.887 E(VDW )=853.834 E(ELEC)=-21943.332 | | E(HARM)=0.000 E(CDIH)=12.260 E(NCS )=0.000 E(NOE )=69.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9533.077 E(kin)=5073.788 temperature=300.152 | | Etotal =-14606.865 grad(E)=26.345 E(BOND)=1818.938 E(ANGL)=1401.495 | | E(DIHE)=2877.065 E(IMPR)=288.421 E(VDW )=800.342 E(ELEC)=-21876.148 | | E(HARM)=0.000 E(CDIH)=14.917 E(NCS )=0.000 E(NOE )=68.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.209 E(kin)=28.480 temperature=1.685 | | Etotal =28.598 grad(E)=0.165 E(BOND)=30.620 E(ANGL)=24.645 | | E(DIHE)=7.754 E(IMPR)=8.305 E(VDW )=43.135 E(ELEC)=70.816 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=2.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9344.647 E(kin)=5097.848 temperature=301.576 | | Etotal =-14442.495 grad(E)=26.590 E(BOND)=1832.957 E(ANGL)=1428.787 | | E(DIHE)=2878.155 E(IMPR)=287.501 E(VDW )=753.200 E(ELEC)=-21703.553 | | E(HARM)=0.000 E(CDIH)=14.979 E(NCS )=0.000 E(NOE )=65.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=208.516 E(kin)=46.192 temperature=2.733 | | Etotal =180.227 grad(E)=0.352 E(BOND)=38.727 E(ANGL)=40.969 | | E(DIHE)=9.885 E(IMPR)=21.332 E(VDW )=41.817 E(ELEC)=144.456 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=6.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.01354 -0.00855 -0.02353 ang. mom. [amu A/ps] : 109591.08610-103564.65798 16819.64897 kin. ener. [Kcal/mol] : 0.27445 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9934.636 E(kin)=4613.315 temperature=272.912 | | Etotal =-14547.951 grad(E)=26.207 E(BOND)=1801.351 E(ANGL)=1403.533 | | E(DIHE)=2869.114 E(IMPR)=386.137 E(VDW )=853.834 E(ELEC)=-21943.332 | | E(HARM)=0.000 E(CDIH)=12.260 E(NCS )=0.000 E(NOE )=69.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10416.033 E(kin)=4662.226 temperature=275.805 | | Etotal =-15078.259 grad(E)=25.370 E(BOND)=1763.526 E(ANGL)=1308.019 | | E(DIHE)=2882.788 E(IMPR)=290.335 E(VDW )=828.034 E(ELEC)=-22234.611 | | E(HARM)=0.000 E(CDIH)=9.566 E(NCS )=0.000 E(NOE )=74.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10197.369 E(kin)=4708.657 temperature=278.552 | | Etotal =-14906.026 grad(E)=25.666 E(BOND)=1748.651 E(ANGL)=1343.884 | | E(DIHE)=2875.773 E(IMPR)=296.878 E(VDW )=783.698 E(ELEC)=-22037.282 | | E(HARM)=0.000 E(CDIH)=14.658 E(NCS )=0.000 E(NOE )=67.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.292 E(kin)=33.874 temperature=2.004 | | Etotal =152.398 grad(E)=0.293 E(BOND)=35.089 E(ANGL)=32.604 | | E(DIHE)=5.365 E(IMPR)=21.315 E(VDW )=31.376 E(ELEC)=88.320 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=3.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10574.553 E(kin)=4625.172 temperature=273.613 | | Etotal =-15199.725 grad(E)=25.166 E(BOND)=1735.181 E(ANGL)=1292.354 | | E(DIHE)=2879.475 E(IMPR)=274.926 E(VDW )=942.677 E(ELEC)=-22407.905 | | E(HARM)=0.000 E(CDIH)=11.002 E(NCS )=0.000 E(NOE )=72.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10507.215 E(kin)=4667.308 temperature=276.106 | | Etotal =-15174.523 grad(E)=25.222 E(BOND)=1721.102 E(ANGL)=1307.538 | | E(DIHE)=2879.821 E(IMPR)=284.473 E(VDW )=829.464 E(ELEC)=-22279.514 | | E(HARM)=0.000 E(CDIH)=12.783 E(NCS )=0.000 E(NOE )=69.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.877 E(kin)=24.042 temperature=1.422 | | Etotal =55.740 grad(E)=0.191 E(BOND)=30.009 E(ANGL)=19.289 | | E(DIHE)=6.745 E(IMPR)=8.357 E(VDW )=53.241 E(ELEC)=81.673 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=5.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10352.292 E(kin)=4687.983 temperature=277.329 | | Etotal =-15040.275 grad(E)=25.444 E(BOND)=1734.876 E(ANGL)=1325.711 | | E(DIHE)=2877.797 E(IMPR)=290.676 E(VDW )=806.581 E(ELEC)=-22158.398 | | E(HARM)=0.000 E(CDIH)=13.721 E(NCS )=0.000 E(NOE )=68.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.392 E(kin)=35.919 temperature=2.125 | | Etotal =176.603 grad(E)=0.332 E(BOND)=35.435 E(ANGL)=32.370 | | E(DIHE)=6.421 E(IMPR)=17.336 E(VDW )=49.327 E(ELEC)=148.002 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=4.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10565.443 E(kin)=4698.814 temperature=277.970 | | Etotal =-15264.256 grad(E)=24.827 E(BOND)=1712.284 E(ANGL)=1271.734 | | E(DIHE)=2878.107 E(IMPR)=272.720 E(VDW )=958.802 E(ELEC)=-22439.833 | | E(HARM)=0.000 E(CDIH)=17.096 E(NCS )=0.000 E(NOE )=64.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10553.824 E(kin)=4648.561 temperature=274.997 | | Etotal =-15202.385 grad(E)=25.148 E(BOND)=1717.516 E(ANGL)=1300.763 | | E(DIHE)=2881.196 E(IMPR)=277.045 E(VDW )=948.289 E(ELEC)=-22408.328 | | E(HARM)=0.000 E(CDIH)=12.545 E(NCS )=0.000 E(NOE )=68.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.931 E(kin)=29.478 temperature=1.744 | | Etotal =31.251 grad(E)=0.250 E(BOND)=24.440 E(ANGL)=24.606 | | E(DIHE)=6.732 E(IMPR)=14.781 E(VDW )=14.629 E(ELEC)=24.702 | | E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=8.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10419.469 E(kin)=4674.842 temperature=276.552 | | Etotal =-15094.312 grad(E)=25.345 E(BOND)=1729.090 E(ANGL)=1317.395 | | E(DIHE)=2878.930 E(IMPR)=286.132 E(VDW )=853.817 E(ELEC)=-22241.708 | | E(HARM)=0.000 E(CDIH)=13.329 E(NCS )=0.000 E(NOE )=68.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.533 E(kin)=38.667 temperature=2.287 | | Etotal =164.189 grad(E)=0.338 E(BOND)=33.214 E(ANGL)=32.228 | | E(DIHE)=6.720 E(IMPR)=17.733 E(VDW )=78.459 E(ELEC)=169.374 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=6.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10491.747 E(kin)=4636.280 temperature=274.271 | | Etotal =-15128.027 grad(E)=25.176 E(BOND)=1748.843 E(ANGL)=1344.662 | | E(DIHE)=2875.497 E(IMPR)=282.186 E(VDW )=948.925 E(ELEC)=-22402.911 | | E(HARM)=0.000 E(CDIH)=12.024 E(NCS )=0.000 E(NOE )=62.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10556.095 E(kin)=4638.625 temperature=274.409 | | Etotal =-15194.720 grad(E)=25.133 E(BOND)=1714.767 E(ANGL)=1305.586 | | E(DIHE)=2875.765 E(IMPR)=284.198 E(VDW )=880.204 E(ELEC)=-22337.680 | | E(HARM)=0.000 E(CDIH)=15.739 E(NCS )=0.000 E(NOE )=66.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.211 E(kin)=22.098 temperature=1.307 | | Etotal =41.848 grad(E)=0.143 E(BOND)=24.814 E(ANGL)=23.918 | | E(DIHE)=6.064 E(IMPR)=6.679 E(VDW )=41.960 E(ELEC)=47.546 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=4.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10453.626 E(kin)=4665.788 temperature=276.016 | | Etotal =-15119.414 grad(E)=25.292 E(BOND)=1725.509 E(ANGL)=1314.443 | | E(DIHE)=2878.139 E(IMPR)=285.649 E(VDW )=860.414 E(ELEC)=-22265.701 | | E(HARM)=0.000 E(CDIH)=13.931 E(NCS )=0.000 E(NOE )=68.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.653 E(kin)=38.592 temperature=2.283 | | Etotal =150.155 grad(E)=0.315 E(BOND)=31.934 E(ANGL)=30.792 | | E(DIHE)=6.704 E(IMPR)=15.739 E(VDW )=72.025 E(ELEC)=154.298 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=5.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.02455 0.00819 -0.02878 ang. mom. [amu A/ps] : 118858.78040 -16285.50396 82062.97392 kin. ener. [Kcal/mol] : 0.50762 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10850.871 E(kin)=4169.245 temperature=246.642 | | Etotal =-15020.116 grad(E)=25.572 E(BOND)=1721.144 E(ANGL)=1389.798 | | E(DIHE)=2875.497 E(IMPR)=372.660 E(VDW )=948.925 E(ELEC)=-22402.911 | | E(HARM)=0.000 E(CDIH)=12.024 E(NCS )=0.000 E(NOE )=62.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11385.446 E(kin)=4284.702 temperature=253.472 | | Etotal =-15670.148 grad(E)=24.279 E(BOND)=1654.832 E(ANGL)=1221.567 | | E(DIHE)=2861.317 E(IMPR)=264.493 E(VDW )=979.292 E(ELEC)=-22740.259 | | E(HARM)=0.000 E(CDIH)=13.975 E(NCS )=0.000 E(NOE )=74.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11171.619 E(kin)=4293.409 temperature=253.987 | | Etotal =-15465.027 grad(E)=24.717 E(BOND)=1648.572 E(ANGL)=1253.227 | | E(DIHE)=2876.317 E(IMPR)=290.496 E(VDW )=923.577 E(ELEC)=-22540.555 | | E(HARM)=0.000 E(CDIH)=13.551 E(NCS )=0.000 E(NOE )=69.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.276 E(kin)=41.016 temperature=2.426 | | Etotal =151.393 grad(E)=0.287 E(BOND)=36.579 E(ANGL)=47.086 | | E(DIHE)=5.592 E(IMPR)=14.359 E(VDW )=48.756 E(ELEC)=110.485 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=5.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11538.026 E(kin)=4254.546 temperature=251.688 | | Etotal =-15792.572 grad(E)=23.816 E(BOND)=1629.650 E(ANGL)=1193.603 | | E(DIHE)=2875.325 E(IMPR)=248.860 E(VDW )=986.139 E(ELEC)=-22807.973 | | E(HARM)=0.000 E(CDIH)=8.452 E(NCS )=0.000 E(NOE )=73.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11462.726 E(kin)=4243.576 temperature=251.039 | | Etotal =-15706.301 grad(E)=24.323 E(BOND)=1626.453 E(ANGL)=1186.482 | | E(DIHE)=2875.094 E(IMPR)=268.087 E(VDW )=962.015 E(ELEC)=-22709.691 | | E(HARM)=0.000 E(CDIH)=10.416 E(NCS )=0.000 E(NOE )=74.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.511 E(kin)=23.406 temperature=1.385 | | Etotal =48.092 grad(E)=0.213 E(BOND)=27.994 E(ANGL)=19.744 | | E(DIHE)=6.391 E(IMPR)=13.619 E(VDW )=14.727 E(ELEC)=41.193 | | E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=4.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11317.172 E(kin)=4268.492 temperature=252.513 | | Etotal =-15585.664 grad(E)=24.520 E(BOND)=1637.512 E(ANGL)=1219.854 | | E(DIHE)=2875.706 E(IMPR)=279.292 E(VDW )=942.796 E(ELEC)=-22625.123 | | E(HARM)=0.000 E(CDIH)=11.984 E(NCS )=0.000 E(NOE )=72.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.060 E(kin)=41.664 temperature=2.465 | | Etotal =164.832 grad(E)=0.320 E(BOND)=34.397 E(ANGL)=49.165 | | E(DIHE)=6.035 E(IMPR)=17.926 E(VDW )=40.822 E(ELEC)=118.759 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=5.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11567.611 E(kin)=4216.537 temperature=249.440 | | Etotal =-15784.148 grad(E)=24.089 E(BOND)=1604.529 E(ANGL)=1202.269 | | E(DIHE)=2874.159 E(IMPR)=266.019 E(VDW )=1006.103 E(ELEC)=-22812.891 | | E(HARM)=0.000 E(CDIH)=8.486 E(NCS )=0.000 E(NOE )=67.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11547.938 E(kin)=4229.040 temperature=250.179 | | Etotal =-15776.978 grad(E)=24.241 E(BOND)=1623.849 E(ANGL)=1192.586 | | E(DIHE)=2877.843 E(IMPR)=265.454 E(VDW )=1004.945 E(ELEC)=-22818.522 | | E(HARM)=0.000 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=66.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.896 E(kin)=23.966 temperature=1.418 | | Etotal =26.188 grad(E)=0.170 E(BOND)=28.559 E(ANGL)=19.476 | | E(DIHE)=5.333 E(IMPR)=7.543 E(VDW )=32.609 E(ELEC)=46.275 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=3.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11394.094 E(kin)=4255.341 temperature=251.735 | | Etotal =-15649.435 grad(E)=24.427 E(BOND)=1632.958 E(ANGL)=1210.765 | | E(DIHE)=2876.418 E(IMPR)=274.679 E(VDW )=963.512 E(ELEC)=-22689.589 | | E(HARM)=0.000 E(CDIH)=11.332 E(NCS )=0.000 E(NOE )=70.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.999 E(kin)=41.166 temperature=2.435 | | Etotal =162.712 grad(E)=0.309 E(BOND)=33.198 E(ANGL)=43.625 | | E(DIHE)=5.897 E(IMPR)=16.606 E(VDW )=48.205 E(ELEC)=135.750 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=5.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11519.001 E(kin)=4202.384 temperature=248.602 | | Etotal =-15721.385 grad(E)=24.247 E(BOND)=1612.607 E(ANGL)=1234.457 | | E(DIHE)=2881.080 E(IMPR)=271.983 E(VDW )=916.262 E(ELEC)=-22723.009 | | E(HARM)=0.000 E(CDIH)=12.512 E(NCS )=0.000 E(NOE )=72.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11548.985 E(kin)=4220.106 temperature=249.651 | | Etotal =-15769.091 grad(E)=24.233 E(BOND)=1618.120 E(ANGL)=1203.469 | | E(DIHE)=2874.300 E(IMPR)=262.801 E(VDW )=955.113 E(ELEC)=-22759.675 | | E(HARM)=0.000 E(CDIH)=10.698 E(NCS )=0.000 E(NOE )=66.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.116 E(kin)=21.811 temperature=1.290 | | Etotal =26.835 grad(E)=0.151 E(BOND)=26.555 E(ANGL)=17.688 | | E(DIHE)=6.453 E(IMPR)=9.224 E(VDW )=27.930 E(ELEC)=36.911 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=4.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11432.817 E(kin)=4246.532 temperature=251.214 | | Etotal =-15679.349 grad(E)=24.378 E(BOND)=1629.248 E(ANGL)=1208.941 | | E(DIHE)=2875.888 E(IMPR)=271.710 E(VDW )=961.413 E(ELEC)=-22707.111 | | E(HARM)=0.000 E(CDIH)=11.173 E(NCS )=0.000 E(NOE )=69.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.630 E(kin)=40.283 temperature=2.383 | | Etotal =150.735 grad(E)=0.290 E(BOND)=32.314 E(ANGL)=38.930 | | E(DIHE)=6.110 E(IMPR)=15.954 E(VDW )=44.170 E(ELEC)=122.811 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=5.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.01117 0.02605 0.02695 ang. mom. [amu A/ps] : 161855.38846 73943.76541 88560.97370 kin. ener. [Kcal/mol] : 0.51827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11758.979 E(kin)=3861.319 temperature=228.426 | | Etotal =-15620.298 grad(E)=24.746 E(BOND)=1586.272 E(ANGL)=1275.642 | | E(DIHE)=2881.080 E(IMPR)=358.220 E(VDW )=916.262 E(ELEC)=-22723.009 | | E(HARM)=0.000 E(CDIH)=12.512 E(NCS )=0.000 E(NOE )=72.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12342.074 E(kin)=3856.897 temperature=228.164 | | Etotal =-16198.971 grad(E)=23.649 E(BOND)=1545.893 E(ANGL)=1125.052 | | E(DIHE)=2869.053 E(IMPR)=251.122 E(VDW )=980.989 E(ELEC)=-23049.042 | | E(HARM)=0.000 E(CDIH)=7.884 E(NCS )=0.000 E(NOE )=70.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12141.392 E(kin)=3874.917 temperature=229.230 | | Etotal =-16016.309 grad(E)=24.082 E(BOND)=1565.062 E(ANGL)=1161.930 | | E(DIHE)=2871.448 E(IMPR)=268.838 E(VDW )=914.594 E(ELEC)=-22880.125 | | E(HARM)=0.000 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=70.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.449 E(kin)=45.518 temperature=2.693 | | Etotal =139.091 grad(E)=0.316 E(BOND)=33.906 E(ANGL)=36.922 | | E(DIHE)=8.328 E(IMPR)=16.612 E(VDW )=27.226 E(ELEC)=85.504 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=2.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12461.574 E(kin)=3853.504 temperature=227.963 | | Etotal =-16315.078 grad(E)=23.331 E(BOND)=1532.843 E(ANGL)=1097.150 | | E(DIHE)=2882.053 E(IMPR)=259.252 E(VDW )=954.363 E(ELEC)=-23118.059 | | E(HARM)=0.000 E(CDIH)=9.766 E(NCS )=0.000 E(NOE )=67.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12424.386 E(kin)=3817.384 temperature=225.827 | | Etotal =-16241.770 grad(E)=23.663 E(BOND)=1541.621 E(ANGL)=1117.068 | | E(DIHE)=2879.956 E(IMPR)=252.531 E(VDW )=978.006 E(ELEC)=-23088.105 | | E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=66.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.490 E(kin)=19.944 temperature=1.180 | | Etotal =25.005 grad(E)=0.197 E(BOND)=25.571 E(ANGL)=15.254 | | E(DIHE)=6.220 E(IMPR)=8.558 E(VDW )=15.637 E(ELEC)=25.766 | | E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=5.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12282.889 E(kin)=3846.150 temperature=227.528 | | Etotal =-16129.040 grad(E)=23.872 E(BOND)=1553.341 E(ANGL)=1139.499 | | E(DIHE)=2875.702 E(IMPR)=260.685 E(VDW )=946.300 E(ELEC)=-22984.115 | | E(HARM)=0.000 E(CDIH)=11.307 E(NCS )=0.000 E(NOE )=68.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.113 E(kin)=45.413 temperature=2.687 | | Etotal =150.645 grad(E)=0.337 E(BOND)=32.235 E(ANGL)=36.071 | | E(DIHE)=8.492 E(IMPR)=15.527 E(VDW )=38.706 E(ELEC)=121.661 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=4.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12544.687 E(kin)=3781.212 temperature=223.687 | | Etotal =-16325.898 grad(E)=23.524 E(BOND)=1534.719 E(ANGL)=1124.543 | | E(DIHE)=2876.967 E(IMPR)=245.775 E(VDW )=1041.021 E(ELEC)=-23233.286 | | E(HARM)=0.000 E(CDIH)=12.399 E(NCS )=0.000 E(NOE )=71.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12528.236 E(kin)=3812.333 temperature=225.528 | | Etotal =-16340.569 grad(E)=23.523 E(BOND)=1529.447 E(ANGL)=1095.731 | | E(DIHE)=2870.388 E(IMPR)=246.176 E(VDW )=1003.186 E(ELEC)=-23165.308 | | E(HARM)=0.000 E(CDIH)=10.105 E(NCS )=0.000 E(NOE )=69.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.616 E(kin)=25.576 temperature=1.513 | | Etotal =30.313 grad(E)=0.252 E(BOND)=26.763 E(ANGL)=16.174 | | E(DIHE)=6.692 E(IMPR)=7.826 E(VDW )=24.869 E(ELEC)=49.806 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=4.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12364.672 E(kin)=3834.878 temperature=226.862 | | Etotal =-16199.550 grad(E)=23.756 E(BOND)=1545.376 E(ANGL)=1124.910 | | E(DIHE)=2873.931 E(IMPR)=255.848 E(VDW )=965.262 E(ELEC)=-23044.513 | | E(HARM)=0.000 E(CDIH)=10.906 E(NCS )=0.000 E(NOE )=68.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=193.580 E(kin)=42.978 temperature=2.542 | | Etotal =159.308 grad(E)=0.352 E(BOND)=32.532 E(ANGL)=37.152 | | E(DIHE)=8.323 E(IMPR)=15.097 E(VDW )=43.864 E(ELEC)=134.127 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=4.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12579.251 E(kin)=3755.155 temperature=222.145 | | Etotal =-16334.406 grad(E)=23.672 E(BOND)=1577.838 E(ANGL)=1121.026 | | E(DIHE)=2882.109 E(IMPR)=240.831 E(VDW )=1081.776 E(ELEC)=-23315.524 | | E(HARM)=0.000 E(CDIH)=13.686 E(NCS )=0.000 E(NOE )=63.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12559.767 E(kin)=3807.647 temperature=225.251 | | Etotal =-16367.414 grad(E)=23.444 E(BOND)=1529.967 E(ANGL)=1092.263 | | E(DIHE)=2880.166 E(IMPR)=251.546 E(VDW )=1078.488 E(ELEC)=-23275.370 | | E(HARM)=0.000 E(CDIH)=10.856 E(NCS )=0.000 E(NOE )=64.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.652 E(kin)=24.317 temperature=1.439 | | Etotal =29.564 grad(E)=0.234 E(BOND)=24.380 E(ANGL)=19.777 | | E(DIHE)=6.814 E(IMPR)=5.170 E(VDW )=17.668 E(ELEC)=43.422 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=2.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12413.445 E(kin)=3828.070 temperature=226.459 | | Etotal =-16241.516 grad(E)=23.678 E(BOND)=1541.524 E(ANGL)=1116.748 | | E(DIHE)=2875.490 E(IMPR)=254.773 E(VDW )=993.568 E(ELEC)=-23102.227 | | E(HARM)=0.000 E(CDIH)=10.894 E(NCS )=0.000 E(NOE )=67.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.959 E(kin)=40.892 temperature=2.419 | | Etotal =156.640 grad(E)=0.353 E(BOND)=31.415 E(ANGL)=36.508 | | E(DIHE)=8.418 E(IMPR)=13.457 E(VDW )=62.648 E(ELEC)=154.780 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=4.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.01094 -0.01863 -0.01714 ang. mom. [amu A/ps] :-128880.20468 -17357.57803 -47753.00128 kin. ener. [Kcal/mol] : 0.25768 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12908.950 E(kin)=3393.380 temperature=200.744 | | Etotal =-16302.330 grad(E)=23.778 E(BOND)=1553.284 E(ANGL)=1158.762 | | E(DIHE)=2882.109 E(IMPR)=259.725 E(VDW )=1081.776 E(ELEC)=-23315.524 | | E(HARM)=0.000 E(CDIH)=13.686 E(NCS )=0.000 E(NOE )=63.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13424.649 E(kin)=3348.754 temperature=198.104 | | Etotal =-16773.403 grad(E)=22.784 E(BOND)=1515.548 E(ANGL)=1041.789 | | E(DIHE)=2870.711 E(IMPR)=241.058 E(VDW )=1117.189 E(ELEC)=-23648.323 | | E(HARM)=0.000 E(CDIH)=16.585 E(NCS )=0.000 E(NOE )=72.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13236.989 E(kin)=3442.870 temperature=203.671 | | Etotal =-16679.859 grad(E)=22.685 E(BOND)=1482.451 E(ANGL)=1038.479 | | E(DIHE)=2875.361 E(IMPR)=243.403 E(VDW )=1054.842 E(ELEC)=-23450.596 | | E(HARM)=0.000 E(CDIH)=11.019 E(NCS )=0.000 E(NOE )=65.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.319 E(kin)=38.908 temperature=2.302 | | Etotal =127.379 grad(E)=0.329 E(BOND)=42.161 E(ANGL)=35.694 | | E(DIHE)=4.260 E(IMPR)=7.442 E(VDW )=20.092 E(ELEC)=85.845 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=4.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13498.865 E(kin)=3377.897 temperature=199.828 | | Etotal =-16876.762 grad(E)=22.023 E(BOND)=1479.708 E(ANGL)=1000.404 | | E(DIHE)=2879.860 E(IMPR)=226.235 E(VDW )=1054.330 E(ELEC)=-23592.374 | | E(HARM)=0.000 E(CDIH)=10.450 E(NCS )=0.000 E(NOE )=64.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13506.243 E(kin)=3389.445 temperature=200.511 | | Etotal =-16895.688 grad(E)=22.241 E(BOND)=1448.620 E(ANGL)=1000.470 | | E(DIHE)=2873.921 E(IMPR)=236.790 E(VDW )=1089.384 E(ELEC)=-23622.493 | | E(HARM)=0.000 E(CDIH)=11.041 E(NCS )=0.000 E(NOE )=66.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.360 E(kin)=31.440 temperature=1.860 | | Etotal =39.539 grad(E)=0.176 E(BOND)=30.940 E(ANGL)=17.661 | | E(DIHE)=5.676 E(IMPR)=8.080 E(VDW )=22.290 E(ELEC)=44.934 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=1.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13371.616 E(kin)=3416.158 temperature=202.091 | | Etotal =-16787.773 grad(E)=22.463 E(BOND)=1465.535 E(ANGL)=1019.474 | | E(DIHE)=2874.641 E(IMPR)=240.097 E(VDW )=1072.113 E(ELEC)=-23536.545 | | E(HARM)=0.000 E(CDIH)=11.030 E(NCS )=0.000 E(NOE )=65.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.513 E(kin)=44.325 temperature=2.622 | | Etotal =143.317 grad(E)=0.345 E(BOND)=40.664 E(ANGL)=33.973 | | E(DIHE)=5.070 E(IMPR)=8.442 E(VDW )=27.360 E(ELEC)=109.916 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=3.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13503.168 E(kin)=3370.091 temperature=199.366 | | Etotal =-16873.260 grad(E)=22.397 E(BOND)=1487.967 E(ANGL)=982.937 | | E(DIHE)=2877.549 E(IMPR)=237.433 E(VDW )=1103.588 E(ELEC)=-23635.754 | | E(HARM)=0.000 E(CDIH)=7.429 E(NCS )=0.000 E(NOE )=65.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13496.925 E(kin)=3381.950 temperature=200.068 | | Etotal =-16878.875 grad(E)=22.221 E(BOND)=1452.131 E(ANGL)=1000.030 | | E(DIHE)=2884.590 E(IMPR)=233.726 E(VDW )=1096.332 E(ELEC)=-23617.771 | | E(HARM)=0.000 E(CDIH)=10.231 E(NCS )=0.000 E(NOE )=61.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.321 E(kin)=15.966 temperature=0.945 | | Etotal =16.044 grad(E)=0.090 E(BOND)=35.364 E(ANGL)=16.171 | | E(DIHE)=4.401 E(IMPR)=8.351 E(VDW )=19.913 E(ELEC)=36.640 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=4.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13413.385 E(kin)=3404.755 temperature=201.417 | | Etotal =-16818.141 grad(E)=22.383 E(BOND)=1461.067 E(ANGL)=1012.993 | | E(DIHE)=2877.957 E(IMPR)=237.973 E(VDW )=1080.186 E(ELEC)=-23563.620 | | E(HARM)=0.000 E(CDIH)=10.764 E(NCS )=0.000 E(NOE )=64.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.815 E(kin)=40.680 temperature=2.406 | | Etotal =124.994 grad(E)=0.308 E(BOND)=39.486 E(ANGL)=30.670 | | E(DIHE)=6.752 E(IMPR)=8.932 E(VDW )=27.596 E(ELEC)=99.840 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=4.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13521.599 E(kin)=3385.893 temperature=200.301 | | Etotal =-16907.491 grad(E)=22.222 E(BOND)=1464.505 E(ANGL)=977.137 | | E(DIHE)=2873.668 E(IMPR)=227.798 E(VDW )=1073.012 E(ELEC)=-23602.676 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=71.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13514.641 E(kin)=3383.257 temperature=200.145 | | Etotal =-16897.898 grad(E)=22.190 E(BOND)=1443.311 E(ANGL)=1002.546 | | E(DIHE)=2872.415 E(IMPR)=229.636 E(VDW )=1094.423 E(ELEC)=-23616.311 | | E(HARM)=0.000 E(CDIH)=9.582 E(NCS )=0.000 E(NOE )=66.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.614 E(kin)=17.001 temperature=1.006 | | Etotal =16.932 grad(E)=0.093 E(BOND)=31.549 E(ANGL)=17.421 | | E(DIHE)=3.359 E(IMPR)=5.681 E(VDW )=15.370 E(ELEC)=30.530 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=5.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13438.699 E(kin)=3399.381 temperature=201.099 | | Etotal =-16838.080 grad(E)=22.334 E(BOND)=1456.628 E(ANGL)=1010.381 | | E(DIHE)=2876.572 E(IMPR)=235.889 E(VDW )=1083.745 E(ELEC)=-23576.793 | | E(HARM)=0.000 E(CDIH)=10.468 E(NCS )=0.000 E(NOE )=65.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.936 E(kin)=37.417 temperature=2.213 | | Etotal =113.938 grad(E)=0.284 E(BOND)=38.436 E(ANGL)=28.316 | | E(DIHE)=6.540 E(IMPR)=8.997 E(VDW )=25.850 E(ELEC)=90.717 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=4.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00325 -0.03239 0.00112 ang. mom. [amu A/ps] : 31705.17187 -8774.61138-136466.88752 kin. ener. [Kcal/mol] : 0.35940 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13931.474 E(kin)=2951.534 temperature=174.605 | | Etotal =-16883.008 grad(E)=22.307 E(BOND)=1443.730 E(ANGL)=1012.625 | | E(DIHE)=2873.668 E(IMPR)=237.568 E(VDW )=1073.012 E(ELEC)=-23602.676 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=71.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14352.745 E(kin)=2972.254 temperature=175.831 | | Etotal =-17324.999 grad(E)=21.011 E(BOND)=1373.746 E(ANGL)=886.327 | | E(DIHE)=2874.179 E(IMPR)=211.930 E(VDW )=1110.306 E(ELEC)=-23855.224 | | E(HARM)=0.000 E(CDIH)=8.660 E(NCS )=0.000 E(NOE )=65.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14200.668 E(kin)=3009.456 temperature=178.032 | | Etotal =-17210.124 grad(E)=21.350 E(BOND)=1362.856 E(ANGL)=924.933 | | E(DIHE)=2872.988 E(IMPR)=213.132 E(VDW )=1096.233 E(ELEC)=-23756.195 | | E(HARM)=0.000 E(CDIH)=9.392 E(NCS )=0.000 E(NOE )=66.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.999 E(kin)=34.296 temperature=2.029 | | Etotal =101.232 grad(E)=0.242 E(BOND)=34.422 E(ANGL)=26.919 | | E(DIHE)=4.508 E(IMPR)=5.956 E(VDW )=16.542 E(ELEC)=86.917 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=3.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14508.938 E(kin)=2980.321 temperature=176.308 | | Etotal =-17489.259 grad(E)=20.565 E(BOND)=1361.039 E(ANGL)=853.741 | | E(DIHE)=2847.490 E(IMPR)=209.867 E(VDW )=1181.546 E(ELEC)=-24021.861 | | E(HARM)=0.000 E(CDIH)=8.732 E(NCS )=0.000 E(NOE )=70.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14455.263 E(kin)=2977.096 temperature=176.117 | | Etotal =-17432.359 grad(E)=20.908 E(BOND)=1343.176 E(ANGL)=884.469 | | E(DIHE)=2863.543 E(IMPR)=209.930 E(VDW )=1123.193 E(ELEC)=-23930.537 | | E(HARM)=0.000 E(CDIH)=9.899 E(NCS )=0.000 E(NOE )=63.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.137 E(kin)=20.075 temperature=1.188 | | Etotal =40.493 grad(E)=0.169 E(BOND)=36.482 E(ANGL)=18.162 | | E(DIHE)=8.754 E(IMPR)=8.954 E(VDW )=23.377 E(ELEC)=53.725 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=2.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14327.966 E(kin)=2993.276 temperature=177.075 | | Etotal =-17321.242 grad(E)=21.129 E(BOND)=1353.016 E(ANGL)=904.701 | | E(DIHE)=2868.266 E(IMPR)=211.531 E(VDW )=1109.713 E(ELEC)=-23843.366 | | E(HARM)=0.000 E(CDIH)=9.646 E(NCS )=0.000 E(NOE )=65.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.064 E(kin)=32.425 temperature=1.918 | | Etotal =135.244 grad(E)=0.304 E(BOND)=36.807 E(ANGL)=30.604 | | E(DIHE)=8.413 E(IMPR)=7.771 E(VDW )=24.326 E(ELEC)=113.222 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=3.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14534.749 E(kin)=2961.845 temperature=175.215 | | Etotal =-17496.593 grad(E)=20.895 E(BOND)=1368.616 E(ANGL)=886.740 | | E(DIHE)=2865.210 E(IMPR)=211.037 E(VDW )=1223.995 E(ELEC)=-24130.934 | | E(HARM)=0.000 E(CDIH)=11.146 E(NCS )=0.000 E(NOE )=67.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14523.312 E(kin)=2961.512 temperature=175.195 | | Etotal =-17484.824 grad(E)=20.819 E(BOND)=1337.853 E(ANGL)=875.201 | | E(DIHE)=2864.308 E(IMPR)=203.265 E(VDW )=1236.392 E(ELEC)=-24080.110 | | E(HARM)=0.000 E(CDIH)=12.193 E(NCS )=0.000 E(NOE )=66.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.325 E(kin)=16.350 temperature=0.967 | | Etotal =20.247 grad(E)=0.159 E(BOND)=39.462 E(ANGL)=17.527 | | E(DIHE)=5.690 E(IMPR)=5.733 E(VDW )=16.071 E(ELEC)=48.402 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=4.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14393.081 E(kin)=2982.688 temperature=176.448 | | Etotal =-17375.769 grad(E)=21.026 E(BOND)=1347.962 E(ANGL)=894.868 | | E(DIHE)=2866.947 E(IMPR)=208.776 E(VDW )=1151.939 E(ELEC)=-23922.281 | | E(HARM)=0.000 E(CDIH)=10.495 E(NCS )=0.000 E(NOE )=65.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.395 E(kin)=31.847 temperature=1.884 | | Etotal =135.193 grad(E)=0.302 E(BOND)=38.384 E(ANGL)=30.334 | | E(DIHE)=7.840 E(IMPR)=8.148 E(VDW )=63.614 E(ELEC)=147.588 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=3.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14498.146 E(kin)=2949.676 temperature=174.495 | | Etotal =-17447.821 grad(E)=21.084 E(BOND)=1361.433 E(ANGL)=903.129 | | E(DIHE)=2880.265 E(IMPR)=212.877 E(VDW )=1136.066 E(ELEC)=-24019.030 | | E(HARM)=0.000 E(CDIH)=8.978 E(NCS )=0.000 E(NOE )=68.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14513.255 E(kin)=2953.870 temperature=174.743 | | Etotal =-17467.125 grad(E)=20.863 E(BOND)=1335.315 E(ANGL)=878.257 | | E(DIHE)=2878.464 E(IMPR)=213.095 E(VDW )=1177.502 E(ELEC)=-24020.022 | | E(HARM)=0.000 E(CDIH)=8.902 E(NCS )=0.000 E(NOE )=61.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.486 E(kin)=18.597 temperature=1.100 | | Etotal =24.594 grad(E)=0.218 E(BOND)=37.293 E(ANGL)=16.400 | | E(DIHE)=3.331 E(IMPR)=6.914 E(VDW )=31.218 E(ELEC)=48.141 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=3.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14423.125 E(kin)=2975.483 temperature=176.022 | | Etotal =-17398.608 grad(E)=20.985 E(BOND)=1344.800 E(ANGL)=890.715 | | E(DIHE)=2869.826 E(IMPR)=209.856 E(VDW )=1158.330 E(ELEC)=-23946.716 | | E(HARM)=0.000 E(CDIH)=10.096 E(NCS )=0.000 E(NOE )=64.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.781 E(kin)=31.668 temperature=1.873 | | Etotal =124.193 grad(E)=0.292 E(BOND)=38.506 E(ANGL)=28.445 | | E(DIHE)=8.587 E(IMPR)=8.078 E(VDW )=58.320 E(ELEC)=136.775 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=4.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00637 0.02276 0.01288 ang. mom. [amu A/ps] : 90704.03816 -41568.35659 -55439.45718 kin. ener. [Kcal/mol] : 0.24548 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14866.202 E(kin)=2552.048 temperature=150.973 | | Etotal =-17418.250 grad(E)=21.231 E(BOND)=1351.499 E(ANGL)=933.814 | | E(DIHE)=2880.265 E(IMPR)=221.698 E(VDW )=1136.066 E(ELEC)=-24019.030 | | E(HARM)=0.000 E(CDIH)=8.978 E(NCS )=0.000 E(NOE )=68.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15406.916 E(kin)=2564.176 temperature=151.690 | | Etotal =-17971.091 grad(E)=19.515 E(BOND)=1270.175 E(ANGL)=806.587 | | E(DIHE)=2865.615 E(IMPR)=189.088 E(VDW )=1220.727 E(ELEC)=-24401.726 | | E(HARM)=0.000 E(CDIH)=10.554 E(NCS )=0.000 E(NOE )=67.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15176.293 E(kin)=2601.455 temperature=153.895 | | Etotal =-17777.748 grad(E)=20.000 E(BOND)=1271.566 E(ANGL)=829.163 | | E(DIHE)=2882.027 E(IMPR)=196.064 E(VDW )=1162.764 E(ELEC)=-24188.791 | | E(HARM)=0.000 E(CDIH)=9.327 E(NCS )=0.000 E(NOE )=60.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.939 E(kin)=27.818 temperature=1.646 | | Etotal =152.146 grad(E)=0.410 E(BOND)=32.235 E(ANGL)=32.211 | | E(DIHE)=4.667 E(IMPR)=7.467 E(VDW )=23.656 E(ELEC)=115.548 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=5.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15485.682 E(kin)=2530.848 temperature=149.719 | | Etotal =-18016.530 grad(E)=19.389 E(BOND)=1274.646 E(ANGL)=790.023 | | E(DIHE)=2848.494 E(IMPR)=184.329 E(VDW )=1302.890 E(ELEC)=-24479.673 | | E(HARM)=0.000 E(CDIH)=6.962 E(NCS )=0.000 E(NOE )=55.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15471.365 E(kin)=2544.117 temperature=150.503 | | Etotal =-18015.482 grad(E)=19.478 E(BOND)=1248.768 E(ANGL)=791.849 | | E(DIHE)=2861.234 E(IMPR)=185.896 E(VDW )=1312.442 E(ELEC)=-24488.676 | | E(HARM)=0.000 E(CDIH)=9.976 E(NCS )=0.000 E(NOE )=63.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.780 E(kin)=19.504 temperature=1.154 | | Etotal =27.853 grad(E)=0.148 E(BOND)=29.320 E(ANGL)=11.320 | | E(DIHE)=6.004 E(IMPR)=5.770 E(VDW )=39.843 E(ELEC)=51.270 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=4.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15323.829 E(kin)=2572.786 temperature=152.199 | | Etotal =-17896.615 grad(E)=19.739 E(BOND)=1260.167 E(ANGL)=810.506 | | E(DIHE)=2871.631 E(IMPR)=190.980 E(VDW )=1237.603 E(ELEC)=-24338.733 | | E(HARM)=0.000 E(CDIH)=9.651 E(NCS )=0.000 E(NOE )=61.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.117 E(kin)=37.404 temperature=2.213 | | Etotal =161.529 grad(E)=0.404 E(BOND)=32.853 E(ANGL)=30.511 | | E(DIHE)=11.705 E(IMPR)=8.388 E(VDW )=81.697 E(ELEC)=174.564 | | E(HARM)=0.000 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=4.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15474.396 E(kin)=2517.183 temperature=148.910 | | Etotal =-17991.578 grad(E)=19.540 E(BOND)=1255.172 E(ANGL)=791.346 | | E(DIHE)=2864.554 E(IMPR)=191.534 E(VDW )=1277.370 E(ELEC)=-24438.317 | | E(HARM)=0.000 E(CDIH)=8.006 E(NCS )=0.000 E(NOE )=58.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15470.434 E(kin)=2534.027 temperature=149.907 | | Etotal =-18004.461 grad(E)=19.474 E(BOND)=1244.357 E(ANGL)=791.799 | | E(DIHE)=2854.370 E(IMPR)=182.562 E(VDW )=1278.942 E(ELEC)=-24429.798 | | E(HARM)=0.000 E(CDIH)=8.834 E(NCS )=0.000 E(NOE )=64.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.889 E(kin)=13.021 temperature=0.770 | | Etotal =12.890 grad(E)=0.094 E(BOND)=27.592 E(ANGL)=9.292 | | E(DIHE)=6.409 E(IMPR)=5.226 E(VDW )=11.518 E(ELEC)=27.473 | | E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=6.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15372.697 E(kin)=2559.866 temperature=151.435 | | Etotal =-17932.564 grad(E)=19.651 E(BOND)=1254.897 E(ANGL)=804.270 | | E(DIHE)=2865.877 E(IMPR)=188.174 E(VDW )=1251.383 E(ELEC)=-24369.088 | | E(HARM)=0.000 E(CDIH)=9.379 E(NCS )=0.000 E(NOE )=62.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.966 E(kin)=36.374 temperature=2.152 | | Etotal =141.543 grad(E)=0.357 E(BOND)=32.076 E(ANGL)=26.966 | | E(DIHE)=13.085 E(IMPR)=8.471 E(VDW )=69.811 E(ELEC)=149.698 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=5.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15483.866 E(kin)=2542.098 temperature=150.384 | | Etotal =-18025.964 grad(E)=19.399 E(BOND)=1279.269 E(ANGL)=800.989 | | E(DIHE)=2859.761 E(IMPR)=175.501 E(VDW )=1254.892 E(ELEC)=-24469.893 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=67.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15479.545 E(kin)=2537.649 temperature=150.121 | | Etotal =-18017.194 grad(E)=19.455 E(BOND)=1247.149 E(ANGL)=804.225 | | E(DIHE)=2857.313 E(IMPR)=187.244 E(VDW )=1274.462 E(ELEC)=-24458.989 | | E(HARM)=0.000 E(CDIH)=7.929 E(NCS )=0.000 E(NOE )=63.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.857 E(kin)=15.990 temperature=0.946 | | Etotal =16.004 grad(E)=0.123 E(BOND)=28.972 E(ANGL)=15.849 | | E(DIHE)=5.139 E(IMPR)=6.776 E(VDW )=14.243 E(ELEC)=32.860 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=2.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15399.409 E(kin)=2554.312 temperature=151.107 | | Etotal =-17953.721 grad(E)=19.602 E(BOND)=1252.960 E(ANGL)=804.259 | | E(DIHE)=2863.736 E(IMPR)=187.941 E(VDW )=1257.152 E(ELEC)=-24391.563 | | E(HARM)=0.000 E(CDIH)=9.016 E(NCS )=0.000 E(NOE )=62.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.333 E(kin)=33.893 temperature=2.005 | | Etotal =128.190 grad(E)=0.326 E(BOND)=31.508 E(ANGL)=24.661 | | E(DIHE)=12.197 E(IMPR)=8.091 E(VDW )=61.691 E(ELEC)=136.354 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=5.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.02163 -0.00160 0.02042 ang. mom. [amu A/ps] : 77181.76458 72023.48111 44506.88474 kin. ener. [Kcal/mol] : 0.30057 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15867.334 E(kin)=2124.666 temperature=125.690 | | Etotal =-17992.000 grad(E)=19.585 E(BOND)=1279.269 E(ANGL)=830.248 | | E(DIHE)=2859.761 E(IMPR)=180.206 E(VDW )=1254.892 E(ELEC)=-24469.893 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=67.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16330.563 E(kin)=2137.793 temperature=126.466 | | Etotal =-18468.357 grad(E)=18.044 E(BOND)=1186.979 E(ANGL)=706.462 | | E(DIHE)=2855.737 E(IMPR)=164.609 E(VDW )=1320.277 E(ELEC)=-24766.361 | | E(HARM)=0.000 E(CDIH)=9.797 E(NCS )=0.000 E(NOE )=54.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16148.946 E(kin)=2169.713 temperature=128.355 | | Etotal =-18318.659 grad(E)=18.401 E(BOND)=1181.090 E(ANGL)=736.610 | | E(DIHE)=2854.636 E(IMPR)=175.431 E(VDW )=1275.894 E(ELEC)=-24613.388 | | E(HARM)=0.000 E(CDIH)=7.306 E(NCS )=0.000 E(NOE )=63.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.538 E(kin)=31.246 temperature=1.848 | | Etotal =126.294 grad(E)=0.399 E(BOND)=32.804 E(ANGL)=26.649 | | E(DIHE)=5.632 E(IMPR)=5.733 E(VDW )=20.253 E(ELEC)=102.091 | | E(HARM)=0.000 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=3.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16432.528 E(kin)=2118.549 temperature=125.328 | | Etotal =-18551.077 grad(E)=17.690 E(BOND)=1208.770 E(ANGL)=676.837 | | E(DIHE)=2860.913 E(IMPR)=155.782 E(VDW )=1375.965 E(ELEC)=-24894.440 | | E(HARM)=0.000 E(CDIH)=8.133 E(NCS )=0.000 E(NOE )=56.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16399.932 E(kin)=2124.653 temperature=125.689 | | Etotal =-18524.585 grad(E)=17.881 E(BOND)=1154.386 E(ANGL)=695.396 | | E(DIHE)=2861.424 E(IMPR)=165.136 E(VDW )=1341.139 E(ELEC)=-24810.778 | | E(HARM)=0.000 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=61.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.326 E(kin)=17.403 temperature=1.030 | | Etotal =29.976 grad(E)=0.239 E(BOND)=31.032 E(ANGL)=15.232 | | E(DIHE)=3.786 E(IMPR)=4.867 E(VDW )=14.175 E(ELEC)=37.930 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=3.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16274.439 E(kin)=2147.183 temperature=127.022 | | Etotal =-18421.622 grad(E)=18.141 E(BOND)=1167.738 E(ANGL)=716.003 | | E(DIHE)=2858.030 E(IMPR)=170.283 E(VDW )=1308.517 E(ELEC)=-24712.083 | | E(HARM)=0.000 E(CDIH)=7.194 E(NCS )=0.000 E(NOE )=62.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.354 E(kin)=33.870 temperature=2.004 | | Etotal =137.933 grad(E)=0.419 E(BOND)=34.610 E(ANGL)=29.929 | | E(DIHE)=5.877 E(IMPR)=7.401 E(VDW )=37.011 E(ELEC)=125.185 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=4.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16432.469 E(kin)=2136.883 temperature=126.413 | | Etotal =-18569.352 grad(E)=17.711 E(BOND)=1172.391 E(ANGL)=704.635 | | E(DIHE)=2866.845 E(IMPR)=176.777 E(VDW )=1356.165 E(ELEC)=-24920.708 | | E(HARM)=0.000 E(CDIH)=10.004 E(NCS )=0.000 E(NOE )=64.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16433.057 E(kin)=2113.568 temperature=125.033 | | Etotal =-18546.626 grad(E)=17.823 E(BOND)=1157.290 E(ANGL)=694.664 | | E(DIHE)=2866.650 E(IMPR)=168.465 E(VDW )=1402.405 E(ELEC)=-24906.617 | | E(HARM)=0.000 E(CDIH)=8.636 E(NCS )=0.000 E(NOE )=61.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.851 E(kin)=17.252 temperature=1.021 | | Etotal =19.024 grad(E)=0.206 E(BOND)=30.633 E(ANGL)=13.614 | | E(DIHE)=4.837 E(IMPR)=6.072 E(VDW )=16.487 E(ELEC)=35.305 | | E(HARM)=0.000 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=3.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16327.312 E(kin)=2135.978 temperature=126.359 | | Etotal =-18463.290 grad(E)=18.035 E(BOND)=1164.256 E(ANGL)=708.890 | | E(DIHE)=2860.904 E(IMPR)=169.677 E(VDW )=1339.813 E(ELEC)=-24776.928 | | E(HARM)=0.000 E(CDIH)=7.675 E(NCS )=0.000 E(NOE )=62.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.993 E(kin)=33.393 temperature=1.975 | | Etotal =127.581 grad(E)=0.392 E(BOND)=33.699 E(ANGL)=27.571 | | E(DIHE)=6.880 E(IMPR)=7.038 E(VDW )=54.431 E(ELEC)=138.826 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=4.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16430.492 E(kin)=2103.086 temperature=124.413 | | Etotal =-18533.578 grad(E)=18.044 E(BOND)=1187.148 E(ANGL)=720.376 | | E(DIHE)=2871.283 E(IMPR)=161.423 E(VDW )=1335.389 E(ELEC)=-24874.468 | | E(HARM)=0.000 E(CDIH)=8.253 E(NCS )=0.000 E(NOE )=57.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16435.869 E(kin)=2112.386 temperature=124.963 | | Etotal =-18548.255 grad(E)=17.816 E(BOND)=1153.036 E(ANGL)=697.625 | | E(DIHE)=2879.804 E(IMPR)=165.913 E(VDW )=1349.155 E(ELEC)=-24863.807 | | E(HARM)=0.000 E(CDIH)=10.085 E(NCS )=0.000 E(NOE )=59.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.454 E(kin)=17.830 temperature=1.055 | | Etotal =20.930 grad(E)=0.228 E(BOND)=27.227 E(ANGL)=13.789 | | E(DIHE)=4.814 E(IMPR)=5.565 E(VDW )=18.156 E(ELEC)=23.883 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=3.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16354.451 E(kin)=2130.080 temperature=126.010 | | Etotal =-18484.531 grad(E)=17.980 E(BOND)=1161.451 E(ANGL)=706.074 | | E(DIHE)=2865.629 E(IMPR)=168.736 E(VDW )=1342.148 E(ELEC)=-24798.648 | | E(HARM)=0.000 E(CDIH)=8.277 E(NCS )=0.000 E(NOE )=61.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.704 E(kin)=31.940 temperature=1.889 | | Etotal =116.922 grad(E)=0.370 E(BOND)=32.567 E(ANGL)=25.327 | | E(DIHE)=10.406 E(IMPR)=6.896 E(VDW )=48.175 E(ELEC)=126.540 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=3.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00272 0.01096 -0.02269 ang. mom. [amu A/ps] : 11298.56543 70581.93081 33519.73992 kin. ener. [Kcal/mol] : 0.21759 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16798.429 E(kin)=1710.913 temperature=101.213 | | Etotal =-18509.342 grad(E)=18.183 E(BOND)=1187.148 E(ANGL)=744.612 | | E(DIHE)=2871.283 E(IMPR)=161.423 E(VDW )=1335.389 E(ELEC)=-24874.468 | | E(HARM)=0.000 E(CDIH)=8.253 E(NCS )=0.000 E(NOE )=57.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17286.764 E(kin)=1697.533 temperature=100.422 | | Etotal =-18984.297 grad(E)=16.452 E(BOND)=1114.227 E(ANGL)=615.521 | | E(DIHE)=2865.554 E(IMPR)=148.676 E(VDW )=1354.395 E(ELEC)=-25157.603 | | E(HARM)=0.000 E(CDIH)=11.392 E(NCS )=0.000 E(NOE )=63.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17092.431 E(kin)=1749.329 temperature=103.486 | | Etotal =-18841.759 grad(E)=16.730 E(BOND)=1089.271 E(ANGL)=643.779 | | E(DIHE)=2877.729 E(IMPR)=152.409 E(VDW )=1342.530 E(ELEC)=-25019.811 | | E(HARM)=0.000 E(CDIH)=9.806 E(NCS )=0.000 E(NOE )=62.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.901 E(kin)=28.378 temperature=1.679 | | Etotal =121.319 grad(E)=0.402 E(BOND)=38.869 E(ANGL)=23.458 | | E(DIHE)=5.135 E(IMPR)=7.034 E(VDW )=11.203 E(ELEC)=87.962 | | E(HARM)=0.000 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=3.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17363.734 E(kin)=1703.020 temperature=100.746 | | Etotal =-19066.755 grad(E)=15.909 E(BOND)=1096.127 E(ANGL)=597.534 | | E(DIHE)=2857.154 E(IMPR)=146.790 E(VDW )=1445.483 E(ELEC)=-25276.380 | | E(HARM)=0.000 E(CDIH)=8.389 E(NCS )=0.000 E(NOE )=58.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17336.204 E(kin)=1699.277 temperature=100.525 | | Etotal =-19035.481 grad(E)=16.179 E(BOND)=1064.366 E(ANGL)=611.327 | | E(DIHE)=2863.304 E(IMPR)=146.269 E(VDW )=1435.121 E(ELEC)=-25229.620 | | E(HARM)=0.000 E(CDIH)=9.452 E(NCS )=0.000 E(NOE )=64.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.790 E(kin)=13.888 temperature=0.822 | | Etotal =24.417 grad(E)=0.158 E(BOND)=33.038 E(ANGL)=11.616 | | E(DIHE)=4.116 E(IMPR)=6.062 E(VDW )=33.144 E(ELEC)=52.482 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=3.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17214.317 E(kin)=1724.303 temperature=102.005 | | Etotal =-18938.620 grad(E)=16.455 E(BOND)=1076.818 E(ANGL)=627.553 | | E(DIHE)=2870.517 E(IMPR)=149.339 E(VDW )=1388.826 E(ELEC)=-25124.715 | | E(HARM)=0.000 E(CDIH)=9.629 E(NCS )=0.000 E(NOE )=63.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.845 E(kin)=33.547 temperature=1.985 | | Etotal =130.535 grad(E)=0.412 E(BOND)=38.160 E(ANGL)=24.615 | | E(DIHE)=8.583 E(IMPR)=7.248 E(VDW )=52.491 E(ELEC)=127.478 | | E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=3.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17344.209 E(kin)=1709.029 temperature=101.102 | | Etotal =-19053.239 grad(E)=16.026 E(BOND)=1074.495 E(ANGL)=599.812 | | E(DIHE)=2860.511 E(IMPR)=141.696 E(VDW )=1466.410 E(ELEC)=-25268.276 | | E(HARM)=0.000 E(CDIH)=10.165 E(NCS )=0.000 E(NOE )=61.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17362.976 E(kin)=1688.383 temperature=99.880 | | Etotal =-19051.359 grad(E)=16.136 E(BOND)=1058.754 E(ANGL)=609.790 | | E(DIHE)=2853.572 E(IMPR)=144.263 E(VDW )=1446.528 E(ELEC)=-25232.933 | | E(HARM)=0.000 E(CDIH)=8.928 E(NCS )=0.000 E(NOE )=59.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.674 E(kin)=11.988 temperature=0.709 | | Etotal =16.600 grad(E)=0.142 E(BOND)=30.206 E(ANGL)=9.537 | | E(DIHE)=3.875 E(IMPR)=4.276 E(VDW )=13.701 E(ELEC)=28.539 | | E(HARM)=0.000 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=3.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17263.870 E(kin)=1712.330 temperature=101.297 | | Etotal =-18976.200 grad(E)=16.348 E(BOND)=1070.797 E(ANGL)=621.632 | | E(DIHE)=2864.868 E(IMPR)=147.647 E(VDW )=1408.060 E(ELEC)=-25160.788 | | E(HARM)=0.000 E(CDIH)=9.395 E(NCS )=0.000 E(NOE )=62.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.547 E(kin)=32.938 temperature=1.949 | | Etotal =119.482 grad(E)=0.377 E(BOND)=36.708 E(ANGL)=22.458 | | E(DIHE)=10.860 E(IMPR)=6.844 E(VDW )=51.374 E(ELEC)=117.080 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=4.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17342.578 E(kin)=1687.258 temperature=99.814 | | Etotal =-19029.836 grad(E)=16.294 E(BOND)=1112.982 E(ANGL)=617.582 | | E(DIHE)=2860.016 E(IMPR)=145.968 E(VDW )=1464.080 E(ELEC)=-25300.050 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=62.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17345.989 E(kin)=1690.033 temperature=99.978 | | Etotal =-19036.022 grad(E)=16.193 E(BOND)=1065.747 E(ANGL)=622.616 | | E(DIHE)=2853.710 E(IMPR)=142.980 E(VDW )=1456.851 E(ELEC)=-25249.152 | | E(HARM)=0.000 E(CDIH)=8.131 E(NCS )=0.000 E(NOE )=63.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.848 E(kin)=10.589 temperature=0.626 | | Etotal =10.774 grad(E)=0.122 E(BOND)=27.769 E(ANGL)=8.930 | | E(DIHE)=2.988 E(IMPR)=4.792 E(VDW )=12.028 E(ELEC)=32.300 | | E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=1.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17284.400 E(kin)=1706.755 temperature=100.967 | | Etotal =-18991.155 grad(E)=16.310 E(BOND)=1069.534 E(ANGL)=621.878 | | E(DIHE)=2862.079 E(IMPR)=146.480 E(VDW )=1420.258 E(ELEC)=-25182.879 | | E(HARM)=0.000 E(CDIH)=9.079 E(NCS )=0.000 E(NOE )=62.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.649 E(kin)=30.576 temperature=1.809 | | Etotal =106.803 grad(E)=0.339 E(BOND)=34.759 E(ANGL)=19.960 | | E(DIHE)=10.678 E(IMPR)=6.705 E(VDW )=49.619 E(ELEC)=109.570 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=3.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.03073 -0.01288 0.01132 ang. mom. [amu A/ps] : -79149.66233 60418.31904 -65542.45515 kin. ener. [Kcal/mol] : 0.41958 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17766.376 E(kin)=1263.460 temperature=74.743 | | Etotal =-19029.836 grad(E)=16.294 E(BOND)=1112.982 E(ANGL)=617.582 | | E(DIHE)=2860.016 E(IMPR)=145.968 E(VDW )=1464.080 E(ELEC)=-25300.050 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=62.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18214.238 E(kin)=1289.119 temperature=76.261 | | Etotal =-19503.356 grad(E)=14.057 E(BOND)=1017.152 E(ANGL)=514.923 | | E(DIHE)=2848.642 E(IMPR)=127.433 E(VDW )=1449.076 E(ELEC)=-25525.108 | | E(HARM)=0.000 E(CDIH)=7.597 E(NCS )=0.000 E(NOE )=56.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18047.303 E(kin)=1322.397 temperature=78.230 | | Etotal =-19369.699 grad(E)=14.501 E(BOND)=981.978 E(ANGL)=548.290 | | E(DIHE)=2852.287 E(IMPR)=127.848 E(VDW )=1433.474 E(ELEC)=-25382.630 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=61.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.762 E(kin)=30.614 temperature=1.811 | | Etotal =114.548 grad(E)=0.466 E(BOND)=37.524 E(ANGL)=22.083 | | E(DIHE)=3.435 E(IMPR)=3.081 E(VDW )=15.767 E(ELEC)=74.035 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=1.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18281.967 E(kin)=1273.354 temperature=75.328 | | Etotal =-19555.321 grad(E)=13.692 E(BOND)=1009.096 E(ANGL)=507.805 | | E(DIHE)=2849.773 E(IMPR)=123.342 E(VDW )=1517.489 E(ELEC)=-25627.808 | | E(HARM)=0.000 E(CDIH)=9.265 E(NCS )=0.000 E(NOE )=55.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18261.545 E(kin)=1275.224 temperature=75.439 | | Etotal =-19536.770 grad(E)=13.947 E(BOND)=957.101 E(ANGL)=510.466 | | E(DIHE)=2849.201 E(IMPR)=123.178 E(VDW )=1482.388 E(ELEC)=-25526.410 | | E(HARM)=0.000 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=58.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.003 E(kin)=13.520 temperature=0.800 | | Etotal =16.630 grad(E)=0.216 E(BOND)=33.419 E(ANGL)=11.270 | | E(DIHE)=2.837 E(IMPR)=4.155 E(VDW )=17.171 E(ELEC)=40.501 | | E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=3.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18154.424 E(kin)=1298.811 temperature=76.834 | | Etotal =-19453.234 grad(E)=14.224 E(BOND)=969.540 E(ANGL)=529.378 | | E(DIHE)=2850.744 E(IMPR)=125.513 E(VDW )=1457.931 E(ELEC)=-25454.520 | | E(HARM)=0.000 E(CDIH)=8.182 E(NCS )=0.000 E(NOE )=59.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.815 E(kin)=33.411 temperature=1.977 | | Etotal =116.949 grad(E)=0.457 E(BOND)=37.645 E(ANGL)=25.788 | | E(DIHE)=3.508 E(IMPR)=4.340 E(VDW )=29.494 E(ELEC)=93.429 | | E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=2.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18273.823 E(kin)=1261.695 temperature=74.639 | | Etotal =-19535.518 grad(E)=13.931 E(BOND)=1010.390 E(ANGL)=507.653 | | E(DIHE)=2862.588 E(IMPR)=120.498 E(VDW )=1531.392 E(ELEC)=-25632.430 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=57.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18280.215 E(kin)=1266.870 temperature=74.945 | | Etotal =-19547.085 grad(E)=13.896 E(BOND)=962.873 E(ANGL)=516.636 | | E(DIHE)=2857.118 E(IMPR)=122.960 E(VDW )=1558.707 E(ELEC)=-25633.920 | | E(HARM)=0.000 E(CDIH)=7.765 E(NCS )=0.000 E(NOE )=60.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.846 E(kin)=9.244 temperature=0.547 | | Etotal =9.802 grad(E)=0.137 E(BOND)=31.606 E(ANGL)=8.705 | | E(DIHE)=3.843 E(IMPR)=4.081 E(VDW )=15.936 E(ELEC)=34.123 | | E(HARM)=0.000 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=4.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18196.354 E(kin)=1288.164 temperature=76.204 | | Etotal =-19484.518 grad(E)=14.115 E(BOND)=967.317 E(ANGL)=525.130 | | E(DIHE)=2852.869 E(IMPR)=124.662 E(VDW )=1491.523 E(ELEC)=-25514.320 | | E(HARM)=0.000 E(CDIH)=8.043 E(NCS )=0.000 E(NOE )=60.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.288 E(kin)=31.613 temperature=1.870 | | Etotal =105.391 grad(E)=0.411 E(BOND)=35.884 E(ANGL)=22.465 | | E(DIHE)=4.707 E(IMPR)=4.422 E(VDW )=54.050 E(ELEC)=115.583 | | E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=3.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18246.668 E(kin)=1268.012 temperature=75.012 | | Etotal =-19514.680 grad(E)=14.174 E(BOND)=989.451 E(ANGL)=532.674 | | E(DIHE)=2851.101 E(IMPR)=127.924 E(VDW )=1454.454 E(ELEC)=-25533.360 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=57.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18259.165 E(kin)=1264.953 temperature=74.831 | | Etotal =-19524.118 grad(E)=13.949 E(BOND)=959.831 E(ANGL)=520.955 | | E(DIHE)=2861.343 E(IMPR)=126.533 E(VDW )=1469.549 E(ELEC)=-25531.199 | | E(HARM)=0.000 E(CDIH)=8.084 E(NCS )=0.000 E(NOE )=60.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.429 E(kin)=8.396 temperature=0.497 | | Etotal =10.789 grad(E)=0.144 E(BOND)=31.740 E(ANGL)=9.200 | | E(DIHE)=3.852 E(IMPR)=5.444 E(VDW )=23.727 E(ELEC)=40.340 | | E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=3.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18212.057 E(kin)=1282.361 temperature=75.861 | | Etotal =-19494.418 grad(E)=14.073 E(BOND)=965.446 E(ANGL)=524.086 | | E(DIHE)=2854.987 E(IMPR)=125.130 E(VDW )=1486.029 E(ELEC)=-25518.540 | | E(HARM)=0.000 E(CDIH)=8.053 E(NCS )=0.000 E(NOE )=60.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.807 E(kin)=29.465 temperature=1.743 | | Etotal =93.025 grad(E)=0.371 E(BOND)=35.044 E(ANGL)=20.073 | | E(DIHE)=5.813 E(IMPR)=4.768 E(VDW )=49.217 E(ELEC)=102.371 | | E(HARM)=0.000 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=3.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.03325 -0.00993 -0.01116 ang. mom. [amu A/ps] : 98171.70851 94299.23128 -74487.65560 kin. ener. [Kcal/mol] : 0.45029 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18683.836 E(kin)=830.844 temperature=49.151 | | Etotal =-19514.680 grad(E)=14.174 E(BOND)=989.451 E(ANGL)=532.674 | | E(DIHE)=2851.101 E(IMPR)=127.924 E(VDW )=1454.454 E(ELEC)=-25533.360 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=57.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19132.852 E(kin)=862.129 temperature=51.001 | | Etotal =-19994.980 grad(E)=11.565 E(BOND)=907.097 E(ANGL)=434.497 | | E(DIHE)=2845.767 E(IMPR)=105.896 E(VDW )=1552.596 E(ELEC)=-25906.805 | | E(HARM)=0.000 E(CDIH)=8.314 E(NCS )=0.000 E(NOE )=57.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18970.655 E(kin)=900.172 temperature=53.252 | | Etotal =-19870.827 grad(E)=11.998 E(BOND)=878.068 E(ANGL)=445.295 | | E(DIHE)=2852.312 E(IMPR)=110.735 E(VDW )=1452.310 E(ELEC)=-25676.409 | | E(HARM)=0.000 E(CDIH)=6.956 E(NCS )=0.000 E(NOE )=59.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.458 E(kin)=33.475 temperature=1.980 | | Etotal =116.496 grad(E)=0.589 E(BOND)=34.020 E(ANGL)=24.084 | | E(DIHE)=2.382 E(IMPR)=4.228 E(VDW )=49.801 E(ELEC)=128.339 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=3.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19178.194 E(kin)=839.634 temperature=49.671 | | Etotal =-20017.828 grad(E)=11.169 E(BOND)=914.650 E(ANGL)=421.865 | | E(DIHE)=2847.765 E(IMPR)=97.857 E(VDW )=1632.257 E(ELEC)=-25997.043 | | E(HARM)=0.000 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=58.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19167.009 E(kin)=849.799 temperature=50.272 | | Etotal =-20016.807 grad(E)=11.385 E(BOND)=864.038 E(ANGL)=422.098 | | E(DIHE)=2851.946 E(IMPR)=100.426 E(VDW )=1612.596 E(ELEC)=-25934.565 | | E(HARM)=0.000 E(CDIH)=7.562 E(NCS )=0.000 E(NOE )=59.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.837 E(kin)=12.685 temperature=0.750 | | Etotal =13.494 grad(E)=0.281 E(BOND)=29.147 E(ANGL)=10.798 | | E(DIHE)=3.194 E(IMPR)=2.804 E(VDW )=22.349 E(ELEC)=37.587 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=1.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19068.832 E(kin)=874.985 temperature=51.762 | | Etotal =-19943.817 grad(E)=11.692 E(BOND)=871.053 E(ANGL)=433.697 | | E(DIHE)=2852.129 E(IMPR)=105.580 E(VDW )=1532.453 E(ELEC)=-25805.487 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=59.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.863 E(kin)=35.709 temperature=2.112 | | Etotal =110.473 grad(E)=0.554 E(BOND)=32.445 E(ANGL)=21.974 | | E(DIHE)=2.823 E(IMPR)=6.280 E(VDW )=88.953 E(ELEC)=160.009 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19173.980 E(kin)=849.267 temperature=50.240 | | Etotal =-20023.247 grad(E)=11.319 E(BOND)=892.747 E(ANGL)=408.937 | | E(DIHE)=2845.613 E(IMPR)=101.934 E(VDW )=1580.741 E(ELEC)=-25914.877 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=55.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19177.359 E(kin)=845.134 temperature=49.996 | | Etotal =-20022.493 grad(E)=11.366 E(BOND)=857.897 E(ANGL)=416.415 | | E(DIHE)=2845.807 E(IMPR)=99.483 E(VDW )=1591.582 E(ELEC)=-25899.082 | | E(HARM)=0.000 E(CDIH)=7.367 E(NCS )=0.000 E(NOE )=58.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.157 E(kin)=8.529 temperature=0.505 | | Etotal =9.167 grad(E)=0.175 E(BOND)=29.963 E(ANGL)=10.590 | | E(DIHE)=1.992 E(IMPR)=2.793 E(VDW )=17.428 E(ELEC)=34.199 | | E(HARM)=0.000 E(CDIH)=0.983 E(NCS )=0.000 E(NOE )=3.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19105.008 E(kin)=865.035 temperature=51.173 | | Etotal =-19970.042 grad(E)=11.583 E(BOND)=866.668 E(ANGL)=427.936 | | E(DIHE)=2850.022 E(IMPR)=103.548 E(VDW )=1552.162 E(ELEC)=-25836.686 | | E(HARM)=0.000 E(CDIH)=7.295 E(NCS )=0.000 E(NOE )=59.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.147 E(kin)=32.747 temperature=1.937 | | Etotal =97.672 grad(E)=0.488 E(BOND)=32.241 E(ANGL)=20.631 | | E(DIHE)=3.939 E(IMPR)=6.095 E(VDW )=78.443 E(ELEC)=139.303 | | E(HARM)=0.000 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=2.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19151.503 E(kin)=830.872 temperature=49.152 | | Etotal =-19982.375 grad(E)=11.695 E(BOND)=895.054 E(ANGL)=433.845 | | E(DIHE)=2848.235 E(IMPR)=101.209 E(VDW )=1515.768 E(ELEC)=-25841.662 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=59.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19164.564 E(kin)=842.329 temperature=49.830 | | Etotal =-20006.893 grad(E)=11.409 E(BOND)=862.416 E(ANGL)=421.783 | | E(DIHE)=2845.194 E(IMPR)=100.935 E(VDW )=1552.488 E(ELEC)=-25855.360 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=59.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.327 E(kin)=7.194 temperature=0.426 | | Etotal =9.581 grad(E)=0.146 E(BOND)=27.465 E(ANGL)=6.298 | | E(DIHE)=3.324 E(IMPR)=2.940 E(VDW )=13.333 E(ELEC)=26.103 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=1.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19119.897 E(kin)=859.358 temperature=50.837 | | Etotal =-19979.255 grad(E)=11.540 E(BOND)=865.605 E(ANGL)=426.398 | | E(DIHE)=2848.815 E(IMPR)=102.895 E(VDW )=1552.244 E(ELEC)=-25841.354 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=59.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.438 E(kin)=30.230 temperature=1.788 | | Etotal =86.211 grad(E)=0.436 E(BOND)=31.170 E(ANGL)=18.337 | | E(DIHE)=4.332 E(IMPR)=5.595 E(VDW )=68.260 E(ELEC)=121.613 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=2.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : -0.01031 0.00424 -0.00701 ang. mom. [amu A/ps] : 37992.84923 -72758.94803-111149.32730 kin. ener. [Kcal/mol] : 0.05874 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19552.537 E(kin)=429.838 temperature=25.428 | | Etotal =-19982.375 grad(E)=11.695 E(BOND)=895.054 E(ANGL)=433.845 | | E(DIHE)=2848.235 E(IMPR)=101.209 E(VDW )=1515.768 E(ELEC)=-25841.662 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=59.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20023.364 E(kin)=441.037 temperature=26.091 | | Etotal =-20464.401 grad(E)=8.042 E(BOND)=783.646 E(ANGL)=323.967 | | E(DIHE)=2841.258 E(IMPR)=80.592 E(VDW )=1593.332 E(ELEC)=-26147.817 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=54.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19857.460 E(kin)=479.848 temperature=28.387 | | Etotal =-20337.309 grad(E)=8.778 E(BOND)=774.409 E(ANGL)=351.891 | | E(DIHE)=2841.124 E(IMPR)=85.112 E(VDW )=1526.783 E(ELEC)=-25979.997 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=57.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.197 E(kin)=34.099 temperature=2.017 | | Etotal =113.418 grad(E)=0.769 E(BOND)=27.089 E(ANGL)=22.446 | | E(DIHE)=3.432 E(IMPR)=3.895 E(VDW )=26.828 E(ELEC)=93.661 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=2.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20076.001 E(kin)=432.407 temperature=25.580 | | Etotal =-20508.408 grad(E)=7.615 E(BOND)=791.125 E(ANGL)=318.809 | | E(DIHE)=2839.188 E(IMPR)=77.424 E(VDW )=1669.157 E(ELEC)=-26267.180 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=57.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20053.970 E(kin)=428.637 temperature=25.357 | | Etotal =-20482.607 grad(E)=7.936 E(BOND)=756.490 E(ANGL)=327.033 | | E(DIHE)=2841.575 E(IMPR)=78.915 E(VDW )=1649.916 E(ELEC)=-26199.029 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=56.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.743 E(kin)=8.767 temperature=0.519 | | Etotal =14.618 grad(E)=0.289 E(BOND)=21.022 E(ANGL)=7.063 | | E(DIHE)=1.761 E(IMPR)=2.002 E(VDW )=21.090 E(ELEC)=36.740 | | E(HARM)=0.000 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=1.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19955.715 E(kin)=454.243 temperature=26.872 | | Etotal =-20409.958 grad(E)=8.357 E(BOND)=765.449 E(ANGL)=339.462 | | E(DIHE)=2841.349 E(IMPR)=82.013 E(VDW )=1588.350 E(ELEC)=-26089.513 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=56.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.369 E(kin)=35.713 temperature=2.113 | | Etotal =108.704 grad(E)=0.717 E(BOND)=25.848 E(ANGL)=20.769 | | E(DIHE)=2.737 E(IMPR)=4.381 E(VDW )=66.126 E(ELEC)=130.594 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=1.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20069.677 E(kin)=425.578 temperature=25.176 | | Etotal =-20495.255 grad(E)=7.813 E(BOND)=781.773 E(ANGL)=329.823 | | E(DIHE)=2845.837 E(IMPR)=78.563 E(VDW )=1605.620 E(ELEC)=-26198.213 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=55.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20077.651 E(kin)=421.818 temperature=24.954 | | Etotal =-20499.470 grad(E)=7.835 E(BOND)=755.224 E(ANGL)=327.274 | | E(DIHE)=2844.511 E(IMPR)=77.233 E(VDW )=1646.408 E(ELEC)=-26212.419 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=56.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.110 E(kin)=6.437 temperature=0.381 | | Etotal =7.482 grad(E)=0.167 E(BOND)=20.139 E(ANGL)=4.754 | | E(DIHE)=2.322 E(IMPR)=1.755 E(VDW )=20.156 E(ELEC)=26.578 | | E(HARM)=0.000 E(CDIH)=0.230 E(NCS )=0.000 E(NOE )=2.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19996.361 E(kin)=443.435 temperature=26.232 | | Etotal =-20439.795 grad(E)=8.183 E(BOND)=762.041 E(ANGL)=335.399 | | E(DIHE)=2842.403 E(IMPR)=80.420 E(VDW )=1607.702 E(ELEC)=-26130.482 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=56.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.230 E(kin)=33.132 temperature=1.960 | | Etotal =98.371 grad(E)=0.642 E(BOND)=24.573 E(ANGL)=18.114 | | E(DIHE)=3.002 E(IMPR)=4.347 E(VDW )=61.641 E(ELEC)=122.321 | | E(HARM)=0.000 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=1.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20041.471 E(kin)=413.306 temperature=24.450 | | Etotal =-20454.777 grad(E)=8.280 E(BOND)=787.172 E(ANGL)=340.081 | | E(DIHE)=2841.226 E(IMPR)=84.777 E(VDW )=1539.505 E(ELEC)=-26107.291 | | E(HARM)=0.000 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=55.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20061.248 E(kin)=419.095 temperature=24.793 | | Etotal =-20480.343 grad(E)=7.913 E(BOND)=754.431 E(ANGL)=331.685 | | E(DIHE)=2844.683 E(IMPR)=80.213 E(VDW )=1555.293 E(ELEC)=-26109.781 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=57.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.195 E(kin)=4.789 temperature=0.283 | | Etotal =11.954 grad(E)=0.118 E(BOND)=21.507 E(ANGL)=5.274 | | E(DIHE)=1.839 E(IMPR)=1.916 E(VDW )=20.869 E(ELEC)=38.345 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=1.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20012.583 E(kin)=437.350 temperature=25.872 | | Etotal =-20449.932 grad(E)=8.115 E(BOND)=760.138 E(ANGL)=334.471 | | E(DIHE)=2842.973 E(IMPR)=80.368 E(VDW )=1594.600 E(ELEC)=-26125.306 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=57.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.642 E(kin)=30.662 temperature=1.814 | | Etotal =87.188 grad(E)=0.572 E(BOND)=24.070 E(ANGL)=15.988 | | E(DIHE)=2.929 E(IMPR)=3.886 E(VDW )=58.937 E(ELEC)=108.026 | | E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=1.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.52172 16.23841 -24.84614 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 17013 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20454.777 grad(E)=8.280 E(BOND)=787.172 E(ANGL)=340.081 | | E(DIHE)=2841.226 E(IMPR)=84.777 E(VDW )=1539.505 E(ELEC)=-26107.291 | | E(HARM)=0.000 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=55.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20462.930 grad(E)=8.028 E(BOND)=783.221 E(ANGL)=336.748 | | E(DIHE)=2841.181 E(IMPR)=84.028 E(VDW )=1539.366 E(ELEC)=-26107.197 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=54.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20524.905 grad(E)=5.913 E(BOND)=752.006 E(ANGL)=311.960 | | E(DIHE)=2840.820 E(IMPR)=78.984 E(VDW )=1538.188 E(ELEC)=-26106.354 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=54.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20590.083 grad(E)=4.548 E(BOND)=708.016 E(ANGL)=291.040 | | E(DIHE)=2840.236 E(IMPR)=79.807 E(VDW )=1535.844 E(ELEC)=-26104.241 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=54.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20611.138 grad(E)=6.716 E(BOND)=679.081 E(ANGL)=284.711 | | E(DIHE)=2840.009 E(IMPR)=91.299 E(VDW )=1533.997 E(ELEC)=-26099.410 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=54.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20617.588 grad(E)=4.278 E(BOND)=686.313 E(ANGL)=286.124 | | E(DIHE)=2840.061 E(IMPR)=77.176 E(VDW )=1534.551 E(ELEC)=-26100.985 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=54.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-20649.152 grad(E)=2.378 E(BOND)=666.157 E(ANGL)=277.309 | | E(DIHE)=2839.861 E(IMPR)=71.793 E(VDW )=1533.007 E(ELEC)=-26096.433 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=54.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-20652.222 grad(E)=2.858 E(BOND)=662.046 E(ANGL)=275.340 | | E(DIHE)=2839.806 E(IMPR)=73.472 E(VDW )=1532.446 E(ELEC)=-26094.508 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=54.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-20665.617 grad(E)=2.973 E(BOND)=652.885 E(ANGL)=272.638 | | E(DIHE)=2839.724 E(IMPR)=70.881 E(VDW )=1531.068 E(ELEC)=-26091.876 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=54.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-20665.859 grad(E)=2.602 E(BOND)=653.663 E(ANGL)=272.756 | | E(DIHE)=2839.722 E(IMPR)=69.894 E(VDW )=1531.218 E(ELEC)=-26092.185 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=54.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-20677.384 grad(E)=2.900 E(BOND)=645.935 E(ANGL)=269.879 | | E(DIHE)=2839.977 E(IMPR)=69.972 E(VDW )=1529.589 E(ELEC)=-26091.768 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=54.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-20677.388 grad(E)=2.957 E(BOND)=645.821 E(ANGL)=269.845 | | E(DIHE)=2839.983 E(IMPR)=70.132 E(VDW )=1529.559 E(ELEC)=-26091.760 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=54.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-20693.661 grad(E)=1.749 E(BOND)=640.632 E(ANGL)=266.160 | | E(DIHE)=2840.527 E(IMPR)=65.854 E(VDW )=1527.424 E(ELEC)=-26093.392 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=54.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20696.975 grad(E)=2.133 E(BOND)=639.570 E(ANGL)=265.192 | | E(DIHE)=2840.960 E(IMPR)=66.478 E(VDW )=1526.095 E(ELEC)=-26094.517 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=54.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20711.274 grad(E)=1.615 E(BOND)=638.767 E(ANGL)=260.224 | | E(DIHE)=2841.381 E(IMPR)=65.563 E(VDW )=1524.123 E(ELEC)=-26100.975 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=55.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-20714.040 grad(E)=2.289 E(BOND)=641.161 E(ANGL)=258.572 | | E(DIHE)=2841.706 E(IMPR)=66.832 E(VDW )=1522.968 E(ELEC)=-26105.297 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=55.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-20729.103 grad(E)=3.323 E(BOND)=645.182 E(ANGL)=254.346 | | E(DIHE)=2841.683 E(IMPR)=70.225 E(VDW )=1520.944 E(ELEC)=-26122.089 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=56.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20729.310 grad(E)=2.967 E(BOND)=644.388 E(ANGL)=254.476 | | E(DIHE)=2841.677 E(IMPR)=68.861 E(VDW )=1521.107 E(ELEC)=-26120.346 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=55.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-20741.997 grad(E)=2.856 E(BOND)=649.705 E(ANGL)=253.973 | | E(DIHE)=2842.095 E(IMPR)=68.489 E(VDW )=1520.142 E(ELEC)=-26137.551 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=56.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20742.372 grad(E)=2.405 E(BOND)=648.486 E(ANGL)=253.715 | | E(DIHE)=2842.027 E(IMPR)=67.199 E(VDW )=1520.225 E(ELEC)=-26135.068 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=56.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-20753.850 grad(E)=1.712 E(BOND)=650.724 E(ANGL)=252.368 | | E(DIHE)=2842.316 E(IMPR)=65.112 E(VDW )=1519.937 E(ELEC)=-26145.544 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=56.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-20755.325 grad(E)=2.274 E(BOND)=653.183 E(ANGL)=252.259 | | E(DIHE)=2842.492 E(IMPR)=66.319 E(VDW )=1519.922 E(ELEC)=-26150.856 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=56.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-20760.184 grad(E)=3.234 E(BOND)=659.784 E(ANGL)=251.132 | | E(DIHE)=2842.517 E(IMPR)=68.548 E(VDW )=1520.142 E(ELEC)=-26163.884 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=56.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-20762.655 grad(E)=1.869 E(BOND)=656.466 E(ANGL)=251.044 | | E(DIHE)=2842.494 E(IMPR)=64.999 E(VDW )=1519.979 E(ELEC)=-26159.111 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=56.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-20768.535 grad(E)=1.432 E(BOND)=657.293 E(ANGL)=250.018 | | E(DIHE)=2842.517 E(IMPR)=63.588 E(VDW )=1520.077 E(ELEC)=-26163.488 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=56.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20768.749 grad(E)=1.709 E(BOND)=657.737 E(ANGL)=249.930 | | E(DIHE)=2842.534 E(IMPR)=63.964 E(VDW )=1520.120 E(ELEC)=-26164.495 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=56.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-20774.798 grad(E)=1.740 E(BOND)=656.420 E(ANGL)=248.559 | | E(DIHE)=2842.614 E(IMPR)=63.903 E(VDW )=1520.324 E(ELEC)=-26167.979 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=56.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-20775.017 grad(E)=2.104 E(BOND)=656.338 E(ANGL)=248.384 | | E(DIHE)=2842.637 E(IMPR)=64.661 E(VDW )=1520.396 E(ELEC)=-26168.777 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=56.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-20783.316 grad(E)=1.386 E(BOND)=654.148 E(ANGL)=247.403 | | E(DIHE)=2842.668 E(IMPR)=63.416 E(VDW )=1520.914 E(ELEC)=-26173.089 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=56.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-20784.292 grad(E)=1.785 E(BOND)=653.829 E(ANGL)=247.473 | | E(DIHE)=2842.708 E(IMPR)=64.392 E(VDW )=1521.265 E(ELEC)=-26175.146 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=56.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-20792.966 grad(E)=1.111 E(BOND)=651.022 E(ANGL)=247.212 | | E(DIHE)=2842.479 E(IMPR)=63.582 E(VDW )=1522.225 E(ELEC)=-26180.432 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=56.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-20793.816 grad(E)=1.390 E(BOND)=650.897 E(ANGL)=247.672 | | E(DIHE)=2842.407 E(IMPR)=64.260 E(VDW )=1522.744 E(ELEC)=-26182.672 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=56.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-20799.470 grad(E)=1.372 E(BOND)=648.732 E(ANGL)=247.581 | | E(DIHE)=2842.460 E(IMPR)=63.654 E(VDW )=1524.014 E(ELEC)=-26186.501 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=55.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-20799.472 grad(E)=1.345 E(BOND)=648.741 E(ANGL)=247.561 | | E(DIHE)=2842.459 E(IMPR)=63.613 E(VDW )=1523.986 E(ELEC)=-26186.425 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=55.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-20804.151 grad(E)=2.117 E(BOND)=646.504 E(ANGL)=247.221 | | E(DIHE)=2842.506 E(IMPR)=64.093 E(VDW )=1525.721 E(ELEC)=-26190.735 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=55.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20804.214 grad(E)=1.893 E(BOND)=646.629 E(ANGL)=247.183 | | E(DIHE)=2842.498 E(IMPR)=63.697 E(VDW )=1525.529 E(ELEC)=-26190.292 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=55.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-20809.511 grad(E)=1.428 E(BOND)=646.164 E(ANGL)=246.902 | | E(DIHE)=2842.527 E(IMPR)=62.550 E(VDW )=1527.475 E(ELEC)=-26195.687 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=55.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-20809.584 grad(E)=1.598 E(BOND)=646.220 E(ANGL)=246.957 | | E(DIHE)=2842.533 E(IMPR)=62.791 E(VDW )=1527.750 E(ELEC)=-26196.398 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=55.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-20814.817 grad(E)=1.125 E(BOND)=647.131 E(ANGL)=246.385 | | E(DIHE)=2842.513 E(IMPR)=61.978 E(VDW )=1529.649 E(ELEC)=-26203.065 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=55.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-20815.648 grad(E)=1.518 E(BOND)=648.166 E(ANGL)=246.431 | | E(DIHE)=2842.518 E(IMPR)=62.735 E(VDW )=1530.842 E(ELEC)=-26206.971 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=55.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-20820.083 grad(E)=2.011 E(BOND)=650.925 E(ANGL)=245.879 | | E(DIHE)=2842.479 E(IMPR)=63.754 E(VDW )=1534.044 E(ELEC)=-26217.814 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=55.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-20820.246 grad(E)=1.675 E(BOND)=650.314 E(ANGL)=245.845 | | E(DIHE)=2842.481 E(IMPR)=63.057 E(VDW )=1533.511 E(ELEC)=-26216.099 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=55.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-20824.671 grad(E)=1.318 E(BOND)=652.638 E(ANGL)=245.081 | | E(DIHE)=2842.478 E(IMPR)=62.853 E(VDW )=1536.379 E(ELEC)=-26224.722 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=55.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-20824.677 grad(E)=1.269 E(BOND)=652.518 E(ANGL)=245.087 | | E(DIHE)=2842.477 E(IMPR)=62.759 E(VDW )=1536.271 E(ELEC)=-26224.412 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=55.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-20828.537 grad(E)=0.883 E(BOND)=652.538 E(ANGL)=244.105 | | E(DIHE)=2842.465 E(IMPR)=62.256 E(VDW )=1537.876 E(ELEC)=-26228.372 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=55.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-20830.008 grad(E)=1.216 E(BOND)=653.573 E(ANGL)=243.657 | | E(DIHE)=2842.479 E(IMPR)=62.672 E(VDW )=1539.754 E(ELEC)=-26232.733 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=55.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0004 ----------------------- | Etotal =-20832.279 grad(E)=2.277 E(BOND)=655.504 E(ANGL)=243.311 | | E(DIHE)=2842.537 E(IMPR)=64.821 E(VDW )=1543.055 E(ELEC)=-26242.016 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=55.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-20833.194 grad(E)=1.421 E(BOND)=654.476 E(ANGL)=243.211 | | E(DIHE)=2842.508 E(IMPR)=63.006 E(VDW )=1541.862 E(ELEC)=-26238.784 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=55.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-20836.239 grad(E)=1.228 E(BOND)=655.664 E(ANGL)=243.328 | | E(DIHE)=2842.584 E(IMPR)=62.786 E(VDW )=1544.062 E(ELEC)=-26245.130 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=55.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-20836.245 grad(E)=1.174 E(BOND)=655.584 E(ANGL)=243.303 | | E(DIHE)=2842.580 E(IMPR)=62.714 E(VDW )=1543.965 E(ELEC)=-26244.860 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=55.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-20839.270 grad(E)=0.923 E(BOND)=654.981 E(ANGL)=243.351 | | E(DIHE)=2842.556 E(IMPR)=62.200 E(VDW )=1545.508 E(ELEC)=-26248.266 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=55.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-20840.068 grad(E)=1.382 E(BOND)=654.904 E(ANGL)=243.678 | | E(DIHE)=2842.550 E(IMPR)=62.708 E(VDW )=1546.861 E(ELEC)=-26251.126 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=55.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-20842.625 grad(E)=1.807 E(BOND)=653.251 E(ANGL)=243.866 | | E(DIHE)=2842.426 E(IMPR)=63.307 E(VDW )=1549.983 E(ELEC)=-26255.722 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=55.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-20842.940 grad(E)=1.314 E(BOND)=653.502 E(ANGL)=243.701 | | E(DIHE)=2842.453 E(IMPR)=62.522 E(VDW )=1549.183 E(ELEC)=-26254.581 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=55.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-20846.081 grad(E)=0.850 E(BOND)=651.804 E(ANGL)=243.018 | | E(DIHE)=2842.384 E(IMPR)=62.051 E(VDW )=1551.314 E(ELEC)=-26256.871 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=55.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-20846.219 grad(E)=1.014 E(BOND)=651.533 E(ANGL)=242.953 | | E(DIHE)=2842.373 E(IMPR)=62.290 E(VDW )=1551.882 E(ELEC)=-26257.459 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=55.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-20848.544 grad(E)=0.879 E(BOND)=650.473 E(ANGL)=242.615 | | E(DIHE)=2842.309 E(IMPR)=61.906 E(VDW )=1553.475 E(ELEC)=-26259.555 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=55.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-20848.639 grad(E)=1.065 E(BOND)=650.343 E(ANGL)=242.610 | | E(DIHE)=2842.296 E(IMPR)=62.061 E(VDW )=1553.879 E(ELEC)=-26260.071 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=55.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-20850.494 grad(E)=1.185 E(BOND)=650.055 E(ANGL)=242.976 | | E(DIHE)=2842.068 E(IMPR)=62.142 E(VDW )=1556.050 E(ELEC)=-26264.131 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=55.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-20850.601 grad(E)=0.940 E(BOND)=650.025 E(ANGL)=242.847 | | E(DIHE)=2842.107 E(IMPR)=61.828 E(VDW )=1555.631 E(ELEC)=-26263.364 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=55.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-20852.879 grad(E)=0.681 E(BOND)=649.762 E(ANGL)=243.211 | | E(DIHE)=2841.994 E(IMPR)=61.544 E(VDW )=1557.132 E(ELEC)=-26266.890 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=55.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-20853.626 grad(E)=0.984 E(BOND)=650.013 E(ANGL)=243.926 | | E(DIHE)=2841.896 E(IMPR)=61.807 E(VDW )=1558.664 E(ELEC)=-26270.370 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=55.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-20855.121 grad(E)=1.945 E(BOND)=650.399 E(ANGL)=243.951 | | E(DIHE)=2841.472 E(IMPR)=63.560 E(VDW )=1561.830 E(ELEC)=-26276.744 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=55.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-20855.635 grad(E)=1.249 E(BOND)=650.091 E(ANGL)=243.814 | | E(DIHE)=2841.610 E(IMPR)=62.299 E(VDW )=1560.743 E(ELEC)=-26274.605 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=55.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-20857.852 grad(E)=0.807 E(BOND)=650.688 E(ANGL)=243.557 | | E(DIHE)=2841.339 E(IMPR)=62.036 E(VDW )=1562.895 E(ELEC)=-26278.741 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=55.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-20857.876 grad(E)=0.889 E(BOND)=650.814 E(ANGL)=243.568 | | E(DIHE)=2841.309 E(IMPR)=62.130 E(VDW )=1563.151 E(ELEC)=-26279.220 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=55.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-20859.576 grad(E)=0.639 E(BOND)=651.385 E(ANGL)=243.266 | | E(DIHE)=2841.295 E(IMPR)=61.681 E(VDW )=1564.541 E(ELEC)=-26282.075 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=55.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0002 ----------------------- | Etotal =-20860.125 grad(E)=0.917 E(BOND)=652.260 E(ANGL)=243.169 | | E(DIHE)=2841.288 E(IMPR)=61.789 E(VDW )=1565.932 E(ELEC)=-26284.861 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=55.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-20861.838 grad(E)=1.300 E(BOND)=654.505 E(ANGL)=242.964 | | E(DIHE)=2841.296 E(IMPR)=62.100 E(VDW )=1568.979 E(ELEC)=-26291.854 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=55.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-20861.941 grad(E)=1.035 E(BOND)=653.977 E(ANGL)=242.944 | | E(DIHE)=2841.292 E(IMPR)=61.780 E(VDW )=1568.381 E(ELEC)=-26290.508 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=55.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-20863.670 grad(E)=0.961 E(BOND)=655.616 E(ANGL)=242.721 | | E(DIHE)=2841.342 E(IMPR)=61.983 E(VDW )=1570.800 E(ELEC)=-26296.195 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=55.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-20863.674 grad(E)=0.916 E(BOND)=655.526 E(ANGL)=242.721 | | E(DIHE)=2841.339 E(IMPR)=61.918 E(VDW )=1570.687 E(ELEC)=-26295.933 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=55.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-20865.628 grad(E)=0.608 E(BOND)=655.883 E(ANGL)=242.298 | | E(DIHE)=2841.480 E(IMPR)=61.572 E(VDW )=1572.487 E(ELEC)=-26299.328 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=55.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-20866.099 grad(E)=0.811 E(BOND)=656.520 E(ANGL)=242.192 | | E(DIHE)=2841.601 E(IMPR)=61.720 E(VDW )=1573.942 E(ELEC)=-26301.995 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=55.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-20868.053 grad(E)=0.963 E(BOND)=655.260 E(ANGL)=241.647 | | E(DIHE)=2841.578 E(IMPR)=61.828 E(VDW )=1576.569 E(ELEC)=-26304.803 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=55.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-20868.054 grad(E)=0.991 E(BOND)=655.239 E(ANGL)=241.642 | | E(DIHE)=2841.577 E(IMPR)=61.857 E(VDW )=1576.649 E(ELEC)=-26304.886 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=55.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-20868.869 grad(E)=1.454 E(BOND)=654.141 E(ANGL)=241.851 | | E(DIHE)=2841.594 E(IMPR)=62.218 E(VDW )=1579.411 E(ELEC)=-26307.879 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=55.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-20869.290 grad(E)=0.843 E(BOND)=654.433 E(ANGL)=241.703 | | E(DIHE)=2841.585 E(IMPR)=61.571 E(VDW )=1578.379 E(ELEC)=-26306.778 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=55.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-20870.597 grad(E)=0.594 E(BOND)=653.871 E(ANGL)=241.932 | | E(DIHE)=2841.589 E(IMPR)=61.285 E(VDW )=1579.617 E(ELEC)=-26308.635 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=55.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-20870.957 grad(E)=0.832 E(BOND)=653.591 E(ANGL)=242.272 | | E(DIHE)=2841.600 E(IMPR)=61.420 E(VDW )=1580.714 E(ELEC)=-26310.243 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=54.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-20872.027 grad(E)=1.092 E(BOND)=653.499 E(ANGL)=242.706 | | E(DIHE)=2841.422 E(IMPR)=61.735 E(VDW )=1583.045 E(ELEC)=-26314.085 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=54.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-20872.170 grad(E)=0.784 E(BOND)=653.445 E(ANGL)=242.544 | | E(DIHE)=2841.466 E(IMPR)=61.381 E(VDW )=1582.440 E(ELEC)=-26313.103 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=54.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-20873.534 grad(E)=0.581 E(BOND)=653.285 E(ANGL)=242.379 | | E(DIHE)=2841.364 E(IMPR)=61.144 E(VDW )=1584.056 E(ELEC)=-26315.428 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=54.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-20873.643 grad(E)=0.741 E(BOND)=653.334 E(ANGL)=242.388 | | E(DIHE)=2841.329 E(IMPR)=61.257 E(VDW )=1584.670 E(ELEC)=-26316.294 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=54.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-20875.149 grad(E)=0.756 E(BOND)=652.911 E(ANGL)=241.938 | | E(DIHE)=2841.254 E(IMPR)=61.263 E(VDW )=1586.851 E(ELEC)=-26318.993 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=54.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-20875.179 grad(E)=0.871 E(BOND)=652.895 E(ANGL)=241.901 | | E(DIHE)=2841.244 E(IMPR)=61.378 E(VDW )=1587.214 E(ELEC)=-26319.434 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=54.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-20876.230 grad(E)=1.168 E(BOND)=652.969 E(ANGL)=241.898 | | E(DIHE)=2841.246 E(IMPR)=61.728 E(VDW )=1590.026 E(ELEC)=-26323.624 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=54.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-20876.346 grad(E)=0.864 E(BOND)=652.888 E(ANGL)=241.859 | | E(DIHE)=2841.244 E(IMPR)=61.393 E(VDW )=1589.342 E(ELEC)=-26322.620 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=54.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-20877.799 grad(E)=0.591 E(BOND)=653.472 E(ANGL)=241.949 | | E(DIHE)=2841.290 E(IMPR)=61.193 E(VDW )=1591.596 E(ELEC)=-26326.803 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=54.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-20877.898 grad(E)=0.735 E(BOND)=653.770 E(ANGL)=242.053 | | E(DIHE)=2841.309 E(IMPR)=61.320 E(VDW )=1592.369 E(ELEC)=-26328.213 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=54.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-20878.988 grad(E)=0.896 E(BOND)=654.630 E(ANGL)=241.975 | | E(DIHE)=2841.304 E(IMPR)=61.612 E(VDW )=1594.694 E(ELEC)=-26332.753 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=54.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-20878.989 grad(E)=0.874 E(BOND)=654.604 E(ANGL)=241.973 | | E(DIHE)=2841.304 E(IMPR)=61.588 E(VDW )=1594.637 E(ELEC)=-26332.645 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=54.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-20880.152 grad(E)=0.607 E(BOND)=655.414 E(ANGL)=241.914 | | E(DIHE)=2841.244 E(IMPR)=61.413 E(VDW )=1597.015 E(ELEC)=-26336.769 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=54.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-20880.157 grad(E)=0.647 E(BOND)=655.489 E(ANGL)=241.923 | | E(DIHE)=2841.241 E(IMPR)=61.443 E(VDW )=1597.184 E(ELEC)=-26337.059 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=54.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-20881.175 grad(E)=0.481 E(BOND)=655.381 E(ANGL)=241.536 | | E(DIHE)=2841.199 E(IMPR)=61.333 E(VDW )=1598.590 E(ELEC)=-26338.802 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=54.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0003 ----------------------- | Etotal =-20881.703 grad(E)=0.715 E(BOND)=655.532 E(ANGL)=241.199 | | E(DIHE)=2841.150 E(IMPR)=61.513 E(VDW )=1600.597 E(ELEC)=-26341.245 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=54.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0004 ----------------------- | Etotal =-20882.707 grad(E)=1.161 E(BOND)=655.887 E(ANGL)=240.859 | | E(DIHE)=2841.059 E(IMPR)=61.938 E(VDW )=1604.073 E(ELEC)=-26346.219 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=55.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-20882.848 grad(E)=0.839 E(BOND)=655.722 E(ANGL)=240.892 | | E(DIHE)=2841.079 E(IMPR)=61.573 E(VDW )=1603.161 E(ELEC)=-26344.931 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=55.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-20884.015 grad(E)=0.707 E(BOND)=655.989 E(ANGL)=241.048 | | E(DIHE)=2841.022 E(IMPR)=61.337 E(VDW )=1605.812 E(ELEC)=-26349.084 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=55.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-20884.015 grad(E)=0.721 E(BOND)=656.000 E(ANGL)=241.055 | | E(DIHE)=2841.021 E(IMPR)=61.345 E(VDW )=1605.866 E(ELEC)=-26349.167 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=55.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-20885.164 grad(E)=0.507 E(BOND)=655.944 E(ANGL)=241.255 | | E(DIHE)=2840.977 E(IMPR)=60.911 E(VDW )=1607.921 E(ELEC)=-26352.151 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=55.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-20885.295 grad(E)=0.665 E(BOND)=656.027 E(ANGL)=241.418 | | E(DIHE)=2840.960 E(IMPR)=60.917 E(VDW )=1608.898 E(ELEC)=-26353.551 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=55.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-20886.164 grad(E)=0.939 E(BOND)=655.429 E(ANGL)=241.128 | | E(DIHE)=2840.883 E(IMPR)=61.058 E(VDW )=1611.381 E(ELEC)=-26356.053 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=55.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-20886.199 grad(E)=0.777 E(BOND)=655.490 E(ANGL)=241.151 | | E(DIHE)=2840.894 E(IMPR)=60.925 E(VDW )=1610.970 E(ELEC)=-26355.643 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=55.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-20887.038 grad(E)=0.674 E(BOND)=654.847 E(ANGL)=240.770 | | E(DIHE)=2840.880 E(IMPR)=60.877 E(VDW )=1612.939 E(ELEC)=-26357.336 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=55.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-20887.042 grad(E)=0.626 E(BOND)=654.879 E(ANGL)=240.788 | | E(DIHE)=2840.881 E(IMPR)=60.841 E(VDW )=1612.803 E(ELEC)=-26357.221 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=55.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-20887.893 grad(E)=0.465 E(BOND)=654.483 E(ANGL)=240.514 | | E(DIHE)=2840.907 E(IMPR)=60.737 E(VDW )=1613.897 E(ELEC)=-26358.453 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=55.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-20888.249 grad(E)=0.693 E(BOND)=654.208 E(ANGL)=240.329 | | E(DIHE)=2840.944 E(IMPR)=60.898 E(VDW )=1615.211 E(ELEC)=-26359.909 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=55.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-20888.887 grad(E)=1.022 E(BOND)=654.199 E(ANGL)=240.693 | | E(DIHE)=2840.842 E(IMPR)=61.255 E(VDW )=1617.668 E(ELEC)=-26363.659 | | E(HARM)=0.000 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=55.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-20889.069 grad(E)=0.659 E(BOND)=654.141 E(ANGL)=240.533 | | E(DIHE)=2840.873 E(IMPR)=60.872 E(VDW )=1616.875 E(ELEC)=-26362.461 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=55.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-20890.096 grad(E)=0.462 E(BOND)=654.322 E(ANGL)=240.966 | | E(DIHE)=2840.826 E(IMPR)=60.568 E(VDW )=1618.355 E(ELEC)=-26365.182 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=55.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-20890.273 grad(E)=0.626 E(BOND)=654.579 E(ANGL)=241.333 | | E(DIHE)=2840.800 E(IMPR)=60.570 E(VDW )=1619.284 E(ELEC)=-26366.862 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=55.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-20891.147 grad(E)=0.952 E(BOND)=655.038 E(ANGL)=241.364 | | E(DIHE)=2840.748 E(IMPR)=60.672 E(VDW )=1621.272 E(ELEC)=-26370.258 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=55.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-20891.181 grad(E)=0.793 E(BOND)=654.931 E(ANGL)=241.335 | | E(DIHE)=2840.756 E(IMPR)=60.545 E(VDW )=1620.948 E(ELEC)=-26369.712 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=55.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-20892.084 grad(E)=0.625 E(BOND)=655.457 E(ANGL)=241.154 | | E(DIHE)=2840.630 E(IMPR)=60.413 E(VDW )=1622.537 E(ELEC)=-26372.341 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=55.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-20892.084 grad(E)=0.621 E(BOND)=655.453 E(ANGL)=241.154 | | E(DIHE)=2840.631 E(IMPR)=60.411 E(VDW )=1622.528 E(ELEC)=-26372.327 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=55.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-20892.889 grad(E)=0.469 E(BOND)=655.794 E(ANGL)=240.930 | | E(DIHE)=2840.516 E(IMPR)=60.320 E(VDW )=1623.514 E(ELEC)=-26374.069 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=55.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-20893.094 grad(E)=0.684 E(BOND)=656.187 E(ANGL)=240.817 | | E(DIHE)=2840.425 E(IMPR)=60.494 E(VDW )=1624.334 E(ELEC)=-26375.494 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=55.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-20893.801 grad(E)=0.947 E(BOND)=657.248 E(ANGL)=240.837 | | E(DIHE)=2840.325 E(IMPR)=60.694 E(VDW )=1626.278 E(ELEC)=-26379.344 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=55.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-20893.871 grad(E)=0.712 E(BOND)=656.963 E(ANGL)=240.805 | | E(DIHE)=2840.348 E(IMPR)=60.491 E(VDW )=1625.826 E(ELEC)=-26378.459 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=55.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-20894.794 grad(E)=0.496 E(BOND)=657.688 E(ANGL)=240.991 | | E(DIHE)=2840.310 E(IMPR)=60.383 E(VDW )=1627.342 E(ELEC)=-26381.644 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=55.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-20894.829 grad(E)=0.588 E(BOND)=657.899 E(ANGL)=241.063 | | E(DIHE)=2840.303 E(IMPR)=60.460 E(VDW )=1627.700 E(ELEC)=-26382.385 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=55.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-20895.791 grad(E)=0.410 E(BOND)=657.854 E(ANGL)=241.014 | | E(DIHE)=2840.230 E(IMPR)=60.391 E(VDW )=1628.972 E(ELEC)=-26384.402 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=55.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-20896.057 grad(E)=0.569 E(BOND)=658.010 E(ANGL)=241.101 | | E(DIHE)=2840.171 E(IMPR)=60.541 E(VDW )=1630.095 E(ELEC)=-26386.151 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=55.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0004 ----------------------- | Etotal =-20897.095 grad(E)=0.699 E(BOND)=656.722 E(ANGL)=240.900 | | E(DIHE)=2840.104 E(IMPR)=60.676 E(VDW )=1632.357 E(ELEC)=-26388.044 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=55.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-20897.105 grad(E)=0.636 E(BOND)=656.803 E(ANGL)=240.897 | | E(DIHE)=2840.109 E(IMPR)=60.621 E(VDW )=1632.157 E(ELEC)=-26387.880 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=55.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-20897.399 grad(E)=1.209 E(BOND)=656.004 E(ANGL)=241.087 | | E(DIHE)=2839.981 E(IMPR)=61.043 E(VDW )=1634.293 E(ELEC)=-26389.931 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=55.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-20897.715 grad(E)=0.652 E(BOND)=656.267 E(ANGL)=240.966 | | E(DIHE)=2840.033 E(IMPR)=60.553 E(VDW )=1633.394 E(ELEC)=-26389.076 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=55.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-20898.489 grad(E)=0.465 E(BOND)=656.049 E(ANGL)=241.059 | | E(DIHE)=2839.880 E(IMPR)=60.475 E(VDW )=1634.630 E(ELEC)=-26390.675 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=55.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-20898.550 grad(E)=0.590 E(BOND)=656.023 E(ANGL)=241.132 | | E(DIHE)=2839.825 E(IMPR)=60.568 E(VDW )=1635.093 E(ELEC)=-26391.265 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=55.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-20899.304 grad(E)=0.575 E(BOND)=656.036 E(ANGL)=241.199 | | E(DIHE)=2839.629 E(IMPR)=60.561 E(VDW )=1636.460 E(ELEC)=-26393.290 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=55.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-20899.312 grad(E)=0.640 E(BOND)=656.055 E(ANGL)=241.219 | | E(DIHE)=2839.606 E(IMPR)=60.610 E(VDW )=1636.626 E(ELEC)=-26393.533 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=55.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-20899.982 grad(E)=0.675 E(BOND)=656.030 E(ANGL)=241.210 | | E(DIHE)=2839.489 E(IMPR)=60.523 E(VDW )=1638.127 E(ELEC)=-26395.555 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=55.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-20899.992 grad(E)=0.599 E(BOND)=656.017 E(ANGL)=241.201 | | E(DIHE)=2839.501 E(IMPR)=60.479 E(VDW )=1637.964 E(ELEC)=-26395.337 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=55.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-20900.788 grad(E)=0.445 E(BOND)=655.920 E(ANGL)=240.928 | | E(DIHE)=2839.436 E(IMPR)=60.344 E(VDW )=1639.088 E(ELEC)=-26396.732 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=55.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-20900.887 grad(E)=0.597 E(BOND)=655.954 E(ANGL)=240.849 | | E(DIHE)=2839.406 E(IMPR)=60.420 E(VDW )=1639.654 E(ELEC)=-26397.422 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=55.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-20901.483 grad(E)=0.852 E(BOND)=656.405 E(ANGL)=240.541 | | E(DIHE)=2839.344 E(IMPR)=60.696 E(VDW )=1641.341 E(ELEC)=-26400.003 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=55.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-20901.554 grad(E)=0.627 E(BOND)=656.255 E(ANGL)=240.591 | | E(DIHE)=2839.359 E(IMPR)=60.484 E(VDW )=1640.923 E(ELEC)=-26399.371 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=55.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-20902.351 grad(E)=0.438 E(BOND)=657.019 E(ANGL)=240.419 | | E(DIHE)=2839.405 E(IMPR)=60.344 E(VDW )=1642.183 E(ELEC)=-26401.844 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=55.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-20902.382 grad(E)=0.521 E(BOND)=657.249 E(ANGL)=240.407 | | E(DIHE)=2839.417 E(IMPR)=60.387 E(VDW )=1642.490 E(ELEC)=-26402.438 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=55.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-20903.043 grad(E)=0.598 E(BOND)=657.920 E(ANGL)=240.363 | | E(DIHE)=2839.388 E(IMPR)=60.484 E(VDW )=1643.536 E(ELEC)=-26404.836 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=55.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-20903.059 grad(E)=0.698 E(BOND)=658.062 E(ANGL)=240.371 | | E(DIHE)=2839.383 E(IMPR)=60.560 E(VDW )=1643.722 E(ELEC)=-26405.260 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=55.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-20903.699 grad(E)=0.528 E(BOND)=658.668 E(ANGL)=240.521 | | E(DIHE)=2839.263 E(IMPR)=60.533 E(VDW )=1644.944 E(ELEC)=-26407.728 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=55.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-20903.701 grad(E)=0.500 E(BOND)=658.630 E(ANGL)=240.508 | | E(DIHE)=2839.269 E(IMPR)=60.514 E(VDW )=1644.881 E(ELEC)=-26407.601 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=55.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-20904.222 grad(E)=0.374 E(BOND)=658.354 E(ANGL)=240.451 | | E(DIHE)=2839.167 E(IMPR)=60.500 E(VDW )=1645.430 E(ELEC)=-26408.163 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=55.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-20904.487 grad(E)=0.560 E(BOND)=658.125 E(ANGL)=240.470 | | E(DIHE)=2839.031 E(IMPR)=60.661 E(VDW )=1646.197 E(ELEC)=-26408.934 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=55.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-20904.828 grad(E)=0.938 E(BOND)=657.921 E(ANGL)=240.253 | | E(DIHE)=2838.964 E(IMPR)=61.038 E(VDW )=1647.476 E(ELEC)=-26410.346 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=55.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-20904.989 grad(E)=0.563 E(BOND)=657.950 E(ANGL)=240.298 | | E(DIHE)=2838.987 E(IMPR)=60.704 E(VDW )=1647.010 E(ELEC)=-26409.838 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=55.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-20905.628 grad(E)=0.380 E(BOND)=657.911 E(ANGL)=240.187 | | E(DIHE)=2838.992 E(IMPR)=60.627 E(VDW )=1647.843 E(ELEC)=-26411.079 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=55.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-20905.684 grad(E)=0.478 E(BOND)=657.952 E(ANGL)=240.180 | | E(DIHE)=2838.996 E(IMPR)=60.690 E(VDW )=1648.176 E(ELEC)=-26411.567 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=55.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-20906.316 grad(E)=0.377 E(BOND)=657.858 E(ANGL)=240.286 | | E(DIHE)=2838.911 E(IMPR)=60.585 E(VDW )=1649.055 E(ELEC)=-26412.937 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=55.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-20906.358 grad(E)=0.476 E(BOND)=657.876 E(ANGL)=240.348 | | E(DIHE)=2838.887 E(IMPR)=60.631 E(VDW )=1649.350 E(ELEC)=-26413.391 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=55.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-20906.851 grad(E)=0.773 E(BOND)=657.144 E(ANGL)=240.374 | | E(DIHE)=2838.844 E(IMPR)=60.705 E(VDW )=1650.559 E(ELEC)=-26414.417 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=55.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-20906.888 grad(E)=0.604 E(BOND)=657.264 E(ANGL)=240.348 | | E(DIHE)=2838.852 E(IMPR)=60.608 E(VDW )=1650.305 E(ELEC)=-26414.204 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=55.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-20907.360 grad(E)=0.520 E(BOND)=656.613 E(ANGL)=240.275 | | E(DIHE)=2838.850 E(IMPR)=60.515 E(VDW )=1651.224 E(ELEC)=-26414.768 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=55.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-20907.365 grad(E)=0.465 E(BOND)=656.668 E(ANGL)=240.276 | | E(DIHE)=2838.850 E(IMPR)=60.490 E(VDW )=1651.132 E(ELEC)=-26414.712 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=55.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-20907.819 grad(E)=0.346 E(BOND)=656.426 E(ANGL)=240.083 | | E(DIHE)=2838.844 E(IMPR)=60.435 E(VDW )=1651.586 E(ELEC)=-26415.119 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=55.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-20908.074 grad(E)=0.507 E(BOND)=656.212 E(ANGL)=239.883 | | E(DIHE)=2838.842 E(IMPR)=60.512 E(VDW )=1652.276 E(ELEC)=-26415.726 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=55.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-20908.356 grad(E)=0.932 E(BOND)=656.650 E(ANGL)=239.895 | | E(DIHE)=2838.773 E(IMPR)=60.763 E(VDW )=1653.475 E(ELEC)=-26417.810 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=55.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-20908.517 grad(E)=0.549 E(BOND)=656.444 E(ANGL)=239.862 | | E(DIHE)=2838.798 E(IMPR)=60.480 E(VDW )=1653.021 E(ELEC)=-26417.029 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=55.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-20909.062 grad(E)=0.368 E(BOND)=656.962 E(ANGL)=240.028 | | E(DIHE)=2838.731 E(IMPR)=60.326 E(VDW )=1653.748 E(ELEC)=-26418.738 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=55.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-20909.093 grad(E)=0.448 E(BOND)=657.156 E(ANGL)=240.102 | | E(DIHE)=2838.712 E(IMPR)=60.345 E(VDW )=1653.970 E(ELEC)=-26419.253 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=55.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-20909.606 grad(E)=0.348 E(BOND)=657.595 E(ANGL)=240.009 | | E(DIHE)=2838.678 E(IMPR)=60.231 E(VDW )=1654.538 E(ELEC)=-26420.532 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=55.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-20909.673 grad(E)=0.472 E(BOND)=657.876 E(ANGL)=239.993 | | E(DIHE)=2838.664 E(IMPR)=60.269 E(VDW )=1654.833 E(ELEC)=-26421.184 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=55.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-20910.118 grad(E)=0.681 E(BOND)=658.338 E(ANGL)=239.453 | | E(DIHE)=2838.595 E(IMPR)=60.487 E(VDW )=1655.662 E(ELEC)=-26422.562 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=55.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-20910.143 grad(E)=0.545 E(BOND)=658.229 E(ANGL)=239.539 | | E(DIHE)=2838.607 E(IMPR)=60.379 E(VDW )=1655.504 E(ELEC)=-26422.303 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=55.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-20910.595 grad(E)=0.491 E(BOND)=658.488 E(ANGL)=239.182 | | E(DIHE)=2838.564 E(IMPR)=60.412 E(VDW )=1656.174 E(ELEC)=-26423.338 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=55.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-20910.595 grad(E)=0.471 E(BOND)=658.475 E(ANGL)=239.194 | | E(DIHE)=2838.565 E(IMPR)=60.400 E(VDW )=1656.148 E(ELEC)=-26423.299 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=55.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-20911.034 grad(E)=0.384 E(BOND)=658.602 E(ANGL)=239.166 | | E(DIHE)=2838.501 E(IMPR)=60.407 E(VDW )=1656.595 E(ELEC)=-26424.224 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=55.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-20911.079 grad(E)=0.510 E(BOND)=658.693 E(ANGL)=239.177 | | E(DIHE)=2838.474 E(IMPR)=60.492 E(VDW )=1656.791 E(ELEC)=-26424.625 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=55.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-20911.507 grad(E)=0.489 E(BOND)=658.957 E(ANGL)=239.452 | | E(DIHE)=2838.289 E(IMPR)=60.551 E(VDW )=1657.370 E(ELEC)=-26426.072 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=55.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-20911.512 grad(E)=0.435 E(BOND)=658.920 E(ANGL)=239.418 | | E(DIHE)=2838.308 E(IMPR)=60.513 E(VDW )=1657.309 E(ELEC)=-26425.923 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=55.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-20911.972 grad(E)=0.311 E(BOND)=658.824 E(ANGL)=239.588 | | E(DIHE)=2838.250 E(IMPR)=60.310 E(VDW )=1657.632 E(ELEC)=-26426.573 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=55.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-20912.099 grad(E)=0.437 E(BOND)=658.833 E(ANGL)=239.796 | | E(DIHE)=2838.203 E(IMPR)=60.239 E(VDW )=1657.918 E(ELEC)=-26427.136 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=55.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0004 ----------------------- | Etotal =-20912.337 grad(E)=0.847 E(BOND)=658.051 E(ANGL)=239.569 | | E(DIHE)=2838.308 E(IMPR)=60.284 E(VDW )=1658.511 E(ELEC)=-26427.209 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=55.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-20912.467 grad(E)=0.505 E(BOND)=658.305 E(ANGL)=239.628 | | E(DIHE)=2838.268 E(IMPR)=60.118 E(VDW )=1658.287 E(ELEC)=-26427.184 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=55.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-20912.915 grad(E)=0.341 E(BOND)=657.561 E(ANGL)=239.449 | | E(DIHE)=2838.363 E(IMPR)=59.889 E(VDW )=1658.667 E(ELEC)=-26426.998 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=55.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-20912.938 grad(E)=0.409 E(BOND)=657.383 E(ANGL)=239.417 | | E(DIHE)=2838.391 E(IMPR)=59.877 E(VDW )=1658.774 E(ELEC)=-26426.945 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=55.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-20913.345 grad(E)=0.364 E(BOND)=657.062 E(ANGL)=239.479 | | E(DIHE)=2838.391 E(IMPR)=59.787 E(VDW )=1659.085 E(ELEC)=-26427.305 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=55.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-20913.386 grad(E)=0.491 E(BOND)=656.954 E(ANGL)=239.529 | | E(DIHE)=2838.392 E(IMPR)=59.824 E(VDW )=1659.223 E(ELEC)=-26427.461 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=55.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-20913.691 grad(E)=0.631 E(BOND)=656.984 E(ANGL)=239.750 | | E(DIHE)=2838.295 E(IMPR)=59.996 E(VDW )=1659.643 E(ELEC)=-26428.471 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=55.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-20913.726 grad(E)=0.462 E(BOND)=656.958 E(ANGL)=239.684 | | E(DIHE)=2838.318 E(IMPR)=59.879 E(VDW )=1659.540 E(ELEC)=-26428.226 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=55.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-20914.132 grad(E)=0.309 E(BOND)=657.065 E(ANGL)=239.770 | | E(DIHE)=2838.226 E(IMPR)=59.923 E(VDW )=1659.809 E(ELEC)=-26429.006 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=55.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-20914.197 grad(E)=0.406 E(BOND)=657.174 E(ANGL)=239.849 | | E(DIHE)=2838.172 E(IMPR)=60.043 E(VDW )=1659.972 E(ELEC)=-26429.465 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=55.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-20914.642 grad(E)=0.371 E(BOND)=657.169 E(ANGL)=239.605 | | E(DIHE)=2838.176 E(IMPR)=60.068 E(VDW )=1660.312 E(ELEC)=-26429.977 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=55.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-20914.664 grad(E)=0.460 E(BOND)=657.197 E(ANGL)=239.555 | | E(DIHE)=2838.178 E(IMPR)=60.125 E(VDW )=1660.409 E(ELEC)=-26430.119 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=55.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-20914.908 grad(E)=0.683 E(BOND)=657.517 E(ANGL)=239.216 | | E(DIHE)=2838.191 E(IMPR)=60.277 E(VDW )=1660.868 E(ELEC)=-26430.916 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=55.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-20914.980 grad(E)=0.436 E(BOND)=657.390 E(ANGL)=239.309 | | E(DIHE)=2838.186 E(IMPR)=60.120 E(VDW )=1660.717 E(ELEC)=-26430.659 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=55.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-20915.372 grad(E)=0.290 E(BOND)=657.752 E(ANGL)=239.188 | | E(DIHE)=2838.167 E(IMPR)=60.020 E(VDW )=1661.016 E(ELEC)=-26431.449 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=55.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-20915.447 grad(E)=0.382 E(BOND)=658.052 E(ANGL)=239.142 | | E(DIHE)=2838.155 E(IMPR)=60.040 E(VDW )=1661.221 E(ELEC)=-26431.978 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=55.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-20915.857 grad(E)=0.401 E(BOND)=658.655 E(ANGL)=239.058 | | E(DIHE)=2838.220 E(IMPR)=60.008 E(VDW )=1661.543 E(ELEC)=-26433.229 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=55.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-20915.865 grad(E)=0.461 E(BOND)=658.767 E(ANGL)=239.055 | | E(DIHE)=2838.231 E(IMPR)=60.034 E(VDW )=1661.595 E(ELEC)=-26433.430 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=55.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-20916.067 grad(E)=0.679 E(BOND)=659.218 E(ANGL)=238.898 | | E(DIHE)=2838.353 E(IMPR)=60.140 E(VDW )=1661.915 E(ELEC)=-26434.422 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=55.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-20916.140 grad(E)=0.419 E(BOND)=659.043 E(ANGL)=238.937 | | E(DIHE)=2838.310 E(IMPR)=60.001 E(VDW )=1661.804 E(ELEC)=-26434.085 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=55.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-20916.462 grad(E)=0.278 E(BOND)=658.912 E(ANGL)=238.759 | | E(DIHE)=2838.369 E(IMPR)=59.942 E(VDW )=1661.928 E(ELEC)=-26434.183 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=55.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-20916.543 grad(E)=0.366 E(BOND)=658.855 E(ANGL)=238.647 | | E(DIHE)=2838.419 E(IMPR)=59.984 E(VDW )=1662.031 E(ELEC)=-26434.260 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=55.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-20916.939 grad(E)=0.306 E(BOND)=658.398 E(ANGL)=238.437 | | E(DIHE)=2838.399 E(IMPR)=59.987 E(VDW )=1662.135 E(ELEC)=-26434.030 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=55.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-20916.973 grad(E)=0.401 E(BOND)=658.253 E(ANGL)=238.377 | | E(DIHE)=2838.392 E(IMPR)=60.045 E(VDW )=1662.179 E(ELEC)=-26433.938 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=55.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-20917.197 grad(E)=0.684 E(BOND)=657.881 E(ANGL)=238.547 | | E(DIHE)=2838.362 E(IMPR)=60.218 E(VDW )=1662.244 E(ELEC)=-26434.108 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=55.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-20917.264 grad(E)=0.443 E(BOND)=657.978 E(ANGL)=238.475 | | E(DIHE)=2838.371 E(IMPR)=60.068 E(VDW )=1662.221 E(ELEC)=-26434.054 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=55.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.848 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.376 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.236 E(NOE)= 2.780 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.217 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.257 E(NOE)= 3.290 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.477 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.207 E(NOE)= 2.145 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.260 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.270 E(NOE)= 3.646 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.384 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.214 E(NOE)= 2.289 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.932 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.102 E(NOE)= 0.524 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.905 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.105 E(NOE)= 0.550 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.999 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.139 E(NOE)= 0.961 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.980 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.120 E(NOE)= 0.719 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.848 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.421 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.181 E(NOE)= 1.647 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.582 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.132 E(NOE)= 0.872 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.376 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.236 E(NOE)= 2.780 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.562 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.453 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.153 E(NOE)= 1.169 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.830 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.130 E(NOE)= 0.847 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.217 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.257 E(NOE)= 3.290 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.477 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.207 E(NOE)= 2.145 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.677 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.127 E(NOE)= 0.804 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.881 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.121 E(NOE)= 0.726 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.343 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.173 E(NOE)= 1.493 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.803 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.103 E(NOE)= 0.532 ========== spectrum 1 restraint 212 ========== set-i-atoms 92 MET HB2 set-j-atoms 93 PRO HA R= 3.968 NOE= 0.00 (- 0.00/+ 3.86) Delta= -0.108 E(NOE)= 0.580 ========== spectrum 1 restraint 225 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HG2 R= 3.481 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.121 E(NOE)= 0.729 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.260 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.270 E(NOE)= 3.646 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.937 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.167 E(NOE)= 1.402 ========== spectrum 1 restraint 286 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HG1 R= 3.905 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.115 E(NOE)= 0.659 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.488 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.128 E(NOE)= 0.822 ========== spectrum 1 restraint 672 ========== set-i-atoms 111 LYS HN set-j-atoms 111 LYS HB1 R= 3.682 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.102 E(NOE)= 0.523 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.554 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.134 E(NOE)= 0.903 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.461 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.161 E(NOE)= 1.294 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.473 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.173 E(NOE)= 1.493 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.572 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.122 E(NOE)= 0.749 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.624 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.144 E(NOE)= 1.033 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.349 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.139 E(NOE)= 0.970 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.384 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.214 E(NOE)= 2.289 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.527 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.107 E(NOE)= 0.576 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.766 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.116 E(NOE)= 0.677 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.201 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.161 E(NOE)= 1.302 ========== spectrum 1 restraint 1022 ========== set-i-atoms 119 ILE HG21 119 ILE HG22 119 ILE HG23 set-j-atoms 122 HIS HD2 R= 5.549 NOE= 0.00 (- 0.00/+ 5.44) Delta= -0.109 E(NOE)= 0.599 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 35 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 35 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 35.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.274339E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.627 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.627285 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 39 C | 40 N ) 1.266 1.329 -0.063 0.984 250.000 ( 80 N | 80 CA ) 1.403 1.458 -0.055 0.758 250.000 ( 97 N | 97 CA ) 1.399 1.458 -0.059 0.863 250.000 ( 111 N | 111 CA ) 1.408 1.458 -0.050 0.633 250.000 ( 121 N | 121 CA ) 1.401 1.458 -0.057 0.800 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186662E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 9 N | 9 CA | 9 C ) 105.315 111.140 -5.824 2.583 250.000 ( 25 HN | 25 N | 25 CA ) 112.678 119.237 -6.559 0.655 50.000 ( 30 HN | 30 N | 30 CA ) 114.059 119.237 -5.177 0.408 50.000 ( 31 HN | 31 N | 31 CA ) 113.085 119.237 -6.151 0.576 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.263 109.283 -6.020 0.552 50.000 ( 30 C | 31 N | 31 HN ) 125.187 119.249 5.938 0.537 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.280 108.693 5.587 0.475 50.000 ( 74 N | 74 CA | 74 HA ) 115.527 108.051 7.476 0.851 50.000 ( 74 CD | 74 CE | 74 HE1 ) 98.362 108.724 -10.362 1.635 50.000 ( 80 HN | 80 N | 80 CA ) 114.017 119.237 -5.220 0.415 50.000 ( 94 CA | 94 CB | 94 HB ) 103.061 108.278 -5.217 0.414 50.000 ( 97 HN | 97 N | 97 CA ) 113.472 119.237 -5.765 0.506 50.000 ( 100 N | 100 CA | 100 HA ) 101.736 108.051 -6.315 0.607 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.126 109.283 -7.158 0.780 50.000 ( 121 HN | 121 N | 121 CA ) 112.045 119.237 -7.191 0.788 50.000 ( 121 CA | 121 CB | 121 HB2 ) 101.194 109.283 -8.089 0.997 50.000 ( 123 HN | 123 N | 123 CA ) 113.085 119.237 -6.151 0.576 50.000 ( 123 CB | 123 CG | 123 HG ) 101.533 109.249 -7.715 0.907 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.076 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07631 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 13 CA | 13 C | 14 N | 14 CA ) -173.589 180.000 -6.411 1.252 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 174.718 180.000 5.282 0.850 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.349 180.000 -5.651 0.973 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -174.280 180.000 -5.720 0.996 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 171.470 180.000 8.530 2.216 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -173.649 180.000 -6.351 1.229 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 174.600 180.000 5.400 0.888 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) 172.808 180.000 7.192 1.575 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.622 180.000 -5.378 0.881 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.237 180.000 5.763 1.012 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 173.603 180.000 6.397 1.247 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -171.534 180.000 -8.466 2.183 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 173.183 180.000 6.817 1.416 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 167.305 180.000 12.695 4.909 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.213 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.21256 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5671 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5671 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11048 exclusions, 5050 interactions(1-4) and 5998 GB exclusions NBONDS: found 206963 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4602.179 grad(E)=2.542 E(BOND)=60.998 E(ANGL)=190.067 | | E(DIHE)=567.674 E(IMPR)=60.068 E(VDW )=-574.758 E(ELEC)=-4965.905 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=55.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 1960 atoms have been selected out of 5671 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_5.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 5671 current= 0 HEAP: maximum use= 2678974 current use= 822672 X-PLOR: total CPU time= 2168.6700 s X-PLOR: entry time at 09:25:54 11-Sep-04 X-PLOR: exit time at 10:02:03 11-Sep-04